Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=58963
bylaska@archive.emsl.pnl.gov:chemdb2/89/70/tifany-113902.out00-696468-2020-12-20-11:42:38
argument 1 = /people/bylaska/Work/SNWC/tifany-113902-perm/tifany-113902.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-113902-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-113902-perm
######################### START NWCHEM INPUT DECK - NWJOB 663616 ########################
#
# queue_nwchem_JobId: 5fdd205633d1e26c72c059e8
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-113902.nw
#nwchem_output tifany-113902.out00
#nwchem_done tifany-113902.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-113902-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 113902 ########################
#
# NWChemJobId: 5fdce4204514c55e59b0ef0d
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Dec 18 09:17:15 2020
# - adding tag osmiles:CO[C+]=O:osmiles to input deck.
#
# - pubchem_synonyms = ['Methoxyoxomethylium']
#
# - queue_number = 113902
# - mformula = C2H3O2
# - name = CO[C+]=O
# - smiles = CO[C+]=O
# - csmiles = CO[C+]=O
# - InChI = InChI=1S/C2H3O2/c1-4-2-3/h1H3/q+1
# - InChIKey = DGZUOEYTSXYLSS-UHFFFAOYSA-N
# - pubchem_cid = 58186699
# - pubchem_smiles = COC#[O+]
# - pubchem_iupac = methoxymethylidyneoxidanium
# - pubchem_synonym0 = Methoxyoxomethylium
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
#
#
#
#
# |
# |
# H |
# |
# |
# __ |
# \__ |
# \__ |
# \__ |
# \__ |
# O \_________________ H
# /
# /
# /
# \ /
# \ \ |
# \ \ /
# \ | /
# \ \ /
# \ \ /
# | \ /
# \ \
# \ |
# \ \
# \ _+\_______________ O
# \
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1"
#
#vtag= osmiles:CO[C+]=O:osmiles
echo
start dft-b3lyp-113902
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
C 1.15431 0.01396 -0.06467
O 2.51407 -0.25447 0.23832
C 3.29575 0.45919 -0.56694
O 3.97366 1.09569 -1.28516
H 0.53030 -0.58232 0.60779
H 0.91631 -0.27397 -1.09512
H 0.91614 1.07144 0.09770
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
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 2.096000 1.576000 2.096000 1.576000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-113902.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
15
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-113902.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
16
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 113902 ########################
# queue_name: nwchem :queue_name
# label:tifany-113902.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-113902 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-113902:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 663616 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node126.local
program = /scratch/nwchem
date = Fri Dec 18 14:22:13 2020
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-113902-perm/tifany-113902.nw
prefix = dft-b3lyp-113902.
data base = /people/bylaska/Work/SNWC/tifany-113902-perm/dft-b3lyp-113902.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-113902-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-113902-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.45746258 -0.30164677 0.34029806
2 O 8.0000 -0.09770258 -0.57007677 0.64328806
3 C 6.0000 0.68397742 0.14358323 -0.16197194
4 O 8.0000 1.36188742 0.78008323 -0.88019194
5 H 1.0000 -2.08147258 -0.89792677 1.01275806
6 H 1.0000 -1.69546258 -0.58957677 -0.69015194
7 H 1.0000 -1.69563258 0.75583323 0.50266806
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.1616771962
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.41873
2 Stretch 1 5 1.09414
3 Stretch 1 6 1.09607
4 Stretch 1 7 1.09606
5 Stretch 2 3 1.32995
6 Stretch 3 4 1.17496
7 Bend 1 2 3 109.41949
8 Bend 2 1 5 108.19459
9 Bend 2 1 6 111.05034
10 Bend 2 1 7 111.04924
11 Bend 4 2 1 109.06290
12 Bend 5 1 6 108.10777
13 Bend 5 1 7 108.10851
14 Bend 6 1 7 110.21429
15 Torsion 2 1 3 4 179.99880
16 Torsion 3 2 1 5 179.98699
17 Torsion 3 2 1 6 61.49365
18 Torsion 3 2 1 7 -61.51941
XYZ format geometry
-------------------
7
geometry
C -1.45746258 -0.30164677 0.34029806
O -0.09770258 -0.57007677 0.64328806
C 0.68397742 0.14358323 -0.16197194
O 1.36188742 0.78008323 -0.88019194
H -2.08147258 -0.89792677 1.01275806
H -1.69546258 -0.58957677 -0.69015194
H -1.69563258 0.75583323 0.50266806
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.68102 | 1.41873
3 C | 2 O | 2.51325 | 1.32995
4 O | 3 C | 2.22036 | 1.17496
5 H | 1 C | 2.06762 | 1.09414
6 H | 1 C | 2.07128 | 1.09607
7 H | 1 C | 2.07126 | 1.09606
------------------------------------------------------------------------------
number of included internuclear distances: 6
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 5 H | 108.19
2 O | 1 C | 6 H | 111.05
2 O | 1 C | 7 H | 111.05
5 H | 1 C | 6 H | 108.11
5 H | 1 C | 7 H | 108.11
6 H | 1 C | 7 H | 110.21
1 C | 2 O | 3 C | 109.42
2 O | 3 C | 4 O | 179.24
------------------------------------------------------------------------------
number of included internuclear angles: 8
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "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
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.45746258 -0.30164677 0.34029806
2 O 8.0000 -0.09770258 -0.57007677 0.64328806
3 C 6.0000 0.68397742 0.14358323 -0.16197194
4 O 8.0000 1.36188742 0.78008323 -0.88019194
5 H 1.0000 -2.08147258 -0.89792677 1.01275806
6 H 1.0000 -1.69546258 -0.58957677 -0.69015194
7 H 1.0000 -1.69563258 0.75583323 0.50266806
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.1616771962
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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: -226.39326167
Renormalizing density from 31.00 to 30
Non-variational initial energy
------------------------------
Total energy = -223.080878
1-e energy = -511.637446
2-e energy = 177.394891
HOMO = -0.733724
LUMO = -0.335292
Time after variat. SCF: 4.6
Time prior to 1st pass: 4.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -227.9698829866 -3.39D+02 1.05D-02 2.26D+00 5.3
d= 0,ls=0.0,diis 2 -227.1324399411 8.37D-01 7.84D-03 1.14D+01 5.9
d= 0,ls=0.0,diis 3 -228.1354610167 -1.00D+00 2.37D-03 3.83D-01 6.5
d= 0,ls=0.0,diis 4 -228.1485069645 -1.30D-02 1.05D-03 2.62D-01 7.3
d= 0,ls=0.0,diis 5 -228.1721046418 -2.36D-02 1.11D-04 8.96D-04 8.0
Resetting Diis
d= 0,ls=0.0,diis 6 -228.1721845509 -7.99D-05 3.74D-05 1.58D-04 8.7
d= 0,ls=0.0,diis 7 -228.1722018456 -1.73D-05 7.68D-06 1.65D-06 9.4
d= 0,ls=0.0,diis 8 -228.1722017710 7.47D-08 4.31D-06 2.62D-06 10.0
Total DFT energy = -228.172201770972
One electron energy = -521.725698966133
Coulomb energy = 211.083365905546
Exchange-Corr. energy = -28.691545906608
Nuclear repulsion energy = 111.161677196223
Numeric. integr. density = 30.000001457819
Total iterative time = 5.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.954484D+01
MO Center= -9.8D-02, -5.7D-01, 6.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552715 2 O s 31 0.463370 2 O s
39 0.034075 2 O s
Vector 2 Occ=2.000000D+00 E=-1.954047D+01
MO Center= 1.4D+00, 7.8D-01, -8.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552659 4 O s 89 0.463535 4 O s
97 0.038490 4 O s
Vector 3 Occ=2.000000D+00 E=-1.069759D+01
MO Center= 6.8D-01, 1.4D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565241 3 C s 60 0.453508 3 C s
68 0.079912 3 C s 64 0.027363 3 C s
Vector 4 Occ=2.000000D+00 E=-1.047963D+01
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565201 1 C s 2 0.453193 1 C s
10 0.067990 1 C s 6 0.030408 1 C s
Vector 5 Occ=2.000000D+00 E=-1.452125D+00
MO Center= 6.5D-01, 1.9D-01, -2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.370648 4 O s 35 0.326237 2 O s
64 0.286060 3 C s 97 0.172788 4 O s
68 0.140381 3 C s 39 0.127561 2 O s
89 -0.125499 4 O s 60 -0.110067 3 C s
31 -0.106509 2 O s 88 -0.081869 4 O s
Vector 6 Occ=2.000000D+00 E=-1.420261D+00
MO Center= 4.2D-01, 4.5D-03, -5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.421188 2 O s 93 -0.342189 4 O s
39 0.215651 2 O s 97 -0.216056 4 O s
31 -0.136751 2 O s 89 0.113995 4 O s
65 -0.089760 3 C px 30 -0.088276 2 O s
67 0.087589 3 C pz 61 -0.079186 3 C px
Vector 7 Occ=2.000000D+00 E=-1.018318D+00
MO Center= -6.0D-01, -3.8D-01, 4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.347272 1 C s 64 -0.267695 3 C s
36 -0.252090 2 O px 32 -0.169191 2 O px
40 -0.149631 2 O px 97 0.134349 4 O s
2 -0.125964 1 C s 10 0.113342 1 C s
1 -0.084283 1 C s 67 -0.079286 3 C pz
Vector 8 Occ=2.000000D+00 E=-8.749129D-01
MO Center= -3.0D-01, -7.1D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.342941 3 C s 35 -0.261283 2 O s
39 -0.262019 2 O s 6 0.248912 1 C s
97 -0.247022 4 O s 93 -0.194109 4 O s
38 -0.135046 2 O pz 37 0.119678 2 O py
94 -0.100521 4 O px 34 -0.096634 2 O pz
Vector 9 Occ=2.000000D+00 E=-8.223244D-01
MO Center= 9.6D-01, 5.7D-01, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.282618 4 O s 97 0.266437 4 O s
96 -0.204607 4 O pz 95 0.181321 4 O py
94 0.158387 4 O px 64 -0.147292 3 C s
92 -0.147042 4 O pz 65 -0.141685 3 C px
91 0.130308 4 O py 100 -0.122059 4 O pz
Vector 10 Occ=2.000000D+00 E=-8.003712D-01
MO Center= 3.1D-01, -2.4D-03, 2.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.197853 2 O py 38 0.175340 2 O pz
66 0.175503 3 C py 95 0.161193 4 O py
41 0.158484 2 O py 67 0.155537 3 C pz
96 0.142848 4 O pz 42 0.140454 2 O pz
33 0.133625 2 O py 99 0.122498 4 O py
Vector 11 Occ=2.000000D+00 E=-7.956408D-01
MO Center= -1.5D-01, -9.7D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.180365 2 O px 65 0.171803 3 C px
94 0.168453 4 O px 6 0.164993 1 C s
7 -0.149666 1 C px 40 0.135943 2 O px
98 0.126534 4 O px 32 0.120402 2 O px
61 0.115429 3 C px 90 0.113498 4 O px
Vector 12 Occ=2.000000D+00 E=-7.157562D-01
MO Center= 4.9D-01, 1.5D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.272423 4 O px 98 0.203242 4 O px
90 0.185242 4 O px 36 -0.163659 2 O px
7 0.140168 1 C px 38 -0.131060 2 O pz
96 0.131468 4 O pz 40 -0.123474 2 O px
39 -0.120029 2 O s 95 -0.117892 4 O py
Vector 13 Occ=2.000000D+00 E=-7.156337D-01
MO Center= 1.5D-01, 1.8D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.225344 4 O py 96 0.200514 4 O pz
99 0.165208 4 O py 91 0.153133 4 O py
37 -0.149004 2 O py 100 0.146993 4 O pz
92 0.136263 4 O pz 8 -0.134497 1 C py
38 -0.132861 2 O pz 9 -0.119398 1 C pz
Vector 14 Occ=2.000000D+00 E=-6.382672D-01
MO Center= -1.4D+00, -4.2D-01, 4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240676 5 H s 9 0.215458 1 C pz
8 -0.190932 1 C py 117 0.159220 5 H s
5 0.154031 1 C pz 39 -0.142031 2 O s
13 0.139022 1 C pz 4 -0.136498 1 C py
64 0.134120 3 C s 12 -0.123198 1 C py
Vector 15 Occ=2.000000D+00 E=-6.133645D-01
MO Center= -8.4D-01, -1.6D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.207321 2 O py 38 0.183723 2 O pz
41 0.179293 2 O py 128 0.179593 6 H s
138 -0.179641 7 H s 8 -0.175083 1 C py
42 0.158888 2 O pz 9 -0.155144 1 C pz
33 0.140934 2 O py 4 -0.126094 1 C py
Vector 16 Occ=0.000000D+00 E=-3.363661D-01
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.410822 3 C px 65 0.345698 3 C px
98 -0.249108 4 O px 94 -0.225088 4 O px
61 0.217592 3 C px 67 0.200864 3 C pz
71 0.201714 3 C pz 66 -0.177974 3 C py
70 -0.178724 3 C py 90 -0.153348 4 O px
Vector 17 Occ=0.000000D+00 E=-3.158880D-01
MO Center= 6.9D-01, 2.0D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.388949 3 C py 71 0.344686 3 C pz
66 0.326848 3 C py 67 0.289645 3 C pz
99 -0.233096 4 O py 95 -0.208439 4 O py
62 0.206037 3 C py 100 -0.206566 4 O pz
96 -0.184720 4 O pz 63 0.182585 3 C pz
Vector 18 Occ=0.000000D+00 E=-2.858640D-01
MO Center= 3.4D-01, 4.1D-02, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.695743 3 C s 39 -0.464921 2 O s
72 0.392860 3 C s 64 0.301262 3 C s
97 -0.249448 4 O s 35 -0.230278 2 O s
42 0.191962 2 O pz 43 -0.186115 2 O s
38 0.173696 2 O pz 41 -0.170108 2 O py
Vector 19 Occ=0.000000D+00 E=-1.548239D-01
MO Center= -2.0D+00, 1.3D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.930853 1 C s 10 1.213060 1 C s
130 -0.921556 6 H s 140 -0.921527 7 H s
43 -0.451319 2 O s 129 -0.434166 6 H s
139 -0.434195 7 H s 72 -0.430414 3 C s
39 -0.339616 2 O s 120 -0.239480 5 H s
Vector 20 Occ=0.000000D+00 E=-1.310129D-01
MO Center= -1.0D+00, -7.3D-01, 8.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.831510 1 C px 120 0.777191 5 H s
68 -0.597115 3 C s 72 -0.594071 3 C s
11 0.499299 1 C px 43 -0.341608 2 O s
14 -0.334287 1 C s 40 0.293721 2 O px
119 0.285858 5 H s 39 -0.266644 2 O s
Vector 21 Occ=0.000000D+00 E=-1.219070D-01
MO Center= -7.5D-01, 2.5D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.378853 6 H s 140 -1.378910 7 H s
74 -0.374556 3 C py 75 -0.331842 3 C pz
16 0.278308 1 C py 17 0.246866 1 C pz
129 0.244299 6 H s 139 -0.244146 7 H s
12 0.179540 1 C py 13 0.159227 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.096614D-01
MO Center= -8.5D-01, -3.7D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.654007 5 H s 130 -0.944597 6 H s
140 -0.944323 7 H s 68 0.771649 3 C s
17 -0.638715 1 C pz 73 0.571989 3 C px
14 0.564403 1 C s 16 0.566166 1 C py
75 0.421307 3 C pz 129 -0.375857 6 H s
Vector 23 Occ=0.000000D+00 E=-1.036124D-01
MO Center= 1.2D+00, -8.2D-02, 9.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.641283 3 C s 101 -1.292980 4 O s
120 -1.288001 5 H s 73 0.706989 3 C px
130 0.580604 6 H s 140 0.580926 7 H s
39 0.545136 2 O s 17 0.540750 1 C pz
64 -0.503531 3 C s 16 -0.479796 1 C py
Vector 24 Occ=0.000000D+00 E=-9.158090D-02
MO Center= -6.9D-01, 2.0D-01, -2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.769644 5 H s 14 1.483638 1 C s
17 -1.389376 1 C pz 10 1.269061 1 C s
15 1.271440 1 C px 72 -1.272056 3 C s
16 1.232086 1 C py 119 1.211638 5 H s
130 -1.176238 6 H s 140 -1.176947 7 H s
Vector 25 Occ=0.000000D+00 E=-7.679561D-02
MO Center= -7.4D-01, -3.8D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.986290 6 H s 140 -2.985377 7 H s
16 1.379333 1 C py 17 1.223512 1 C pz
129 1.115820 6 H s 139 -1.115339 7 H s
74 0.746374 3 C py 75 0.661919 3 C pz
12 0.428890 1 C py 13 0.380420 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.663021D-02
MO Center= -9.9D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.844687 1 C py 17 1.635821 1 C pz
130 1.262130 6 H s 140 -1.261772 7 H s
129 1.008041 6 H s 139 -1.007696 7 H s
74 -0.762809 3 C py 75 -0.676733 3 C pz
12 0.294358 1 C py 13 0.261097 1 C pz
Vector 27 Occ=0.000000D+00 E=-5.697333D-02
MO Center= -3.5D-01, 2.8D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.704960 3 C s 17 2.481626 1 C pz
120 -2.336181 5 H s 43 2.241984 2 O s
16 -2.200674 1 C py 14 -1.954198 1 C s
10 -1.561880 1 C s 15 -1.549186 1 C px
101 -1.378933 4 O s 119 -1.045222 5 H s
Vector 28 Occ=0.000000D+00 E=-3.458943D-02
MO Center= 3.0D-01, 1.8D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.500566 3 C s 73 -3.461382 3 C px
43 -2.373191 2 O s 14 -2.216350 1 C s
15 -1.687765 1 C px 130 -1.075420 6 H s
140 -1.075771 7 H s 75 0.844624 3 C pz
68 0.792213 3 C s 74 -0.748826 3 C py
Vector 29 Occ=0.000000D+00 E=-2.607462D-02
MO Center= -1.4D+00, -3.3D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.067234 1 C s 72 -7.209557 3 C s
15 4.041288 1 C px 73 3.056455 3 C px
43 -2.292442 2 O s 130 -2.104055 6 H s
140 -2.103172 7 H s 120 1.945578 5 H s
17 -1.832745 1 C pz 68 1.707432 3 C s
Vector 30 Occ=0.000000D+00 E=-1.752976D-02
MO Center= -1.5D+00, 2.2D-02, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.053014 1 C s 130 -2.985874 6 H s
140 -2.986305 7 H s 68 -2.479805 3 C s
10 -2.355539 1 C s 120 -1.168077 5 H s
46 -0.612745 2 O pz 15 -0.608270 1 C px
17 -0.594490 1 C pz 45 0.543113 2 O py
Vector 31 Occ=0.000000D+00 E= 5.305297D-03
MO Center= -1.8D+00, 4.3D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.716114 6 H s 140 -4.714430 7 H s
16 1.640397 1 C py 17 1.460182 1 C pz
129 -1.464067 6 H s 139 1.460995 7 H s
12 -1.000590 1 C py 13 -0.888284 1 C pz
128 -0.405333 6 H s 138 0.405060 7 H s
Vector 32 Occ=0.000000D+00 E= 6.168974D-03
MO Center= -1.8D+00, -1.2D+00, 1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 7.261378 5 H s 14 -5.426110 1 C s
68 -2.639796 3 C s 15 2.371742 1 C px
72 -2.264795 3 C s 17 -2.153083 1 C pz
10 -2.098486 1 C s 16 1.914579 1 C py
43 1.755294 2 O s 101 1.334493 4 O s
Vector 33 Occ=0.000000D+00 E= 1.932657D-02
MO Center= -1.2D+00, -6.8D-02, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.183222 3 C s 130 -3.019120 6 H s
140 -3.018536 7 H s 68 2.654850 3 C s
15 -2.449755 1 C px 120 2.058366 5 H s
119 -2.038374 5 H s 73 -1.922789 3 C px
10 1.804851 1 C s 101 -1.765201 4 O s
Vector 34 Occ=0.000000D+00 E= 4.883178D-02
MO Center= 3.2D-01, 2.3D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.249928 6 H s 140 -3.249246 7 H s
16 2.114004 1 C py 17 1.875181 1 C pz
103 1.117044 4 O py 45 -1.022537 2 O py
104 0.991106 4 O pz 46 -0.906252 2 O pz
74 -0.512912 3 C py 75 -0.455024 3 C pz
Vector 35 Occ=0.000000D+00 E= 7.885847D-02
MO Center= -5.5D-02, -1.9D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.195955 1 C s 72 -5.046785 3 C s
68 -4.171672 3 C s 101 3.497855 4 O s
129 -2.979452 6 H s 139 -2.979620 7 H s
10 2.952813 1 C s 119 -2.643047 5 H s
130 -1.775416 6 H s 140 -1.773939 7 H s
Vector 36 Occ=0.000000D+00 E= 8.508590D-02
MO Center= 2.7D-01, 2.2D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.963633 3 C s 14 5.838181 1 C s
43 4.347821 2 O s 15 3.148738 1 C px
120 3.022018 5 H s 17 -2.399099 1 C pz
46 -2.247548 2 O pz 16 2.128226 1 C py
129 -2.047212 6 H s 139 -2.048328 7 H s
Vector 37 Occ=0.000000D+00 E= 9.420799D-02
MO Center= 9.9D-03, -6.2D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.242307 3 C s 14 -6.979320 1 C s
10 -5.371293 1 C s 44 -5.085616 2 O px
68 4.824776 3 C s 101 -4.075585 4 O s
15 -2.976265 1 C px 43 2.274467 2 O s
73 -1.646813 3 C px 120 1.530879 5 H s
Vector 38 Occ=0.000000D+00 E= 1.003939D-01
MO Center= 4.0D-01, -1.3D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.507523 1 C s 72 -7.684938 3 C s
73 4.402163 3 C px 10 3.398710 1 C s
68 -2.518453 3 C s 15 2.453692 1 C px
102 -2.155313 4 O px 129 -2.165532 6 H s
139 -2.165107 7 H s 120 -1.884711 5 H s
Vector 39 Occ=0.000000D+00 E= 1.079594D-01
MO Center= 5.1D-01, -1.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.276806 6 H s 140 -3.277412 7 H s
45 -1.996078 2 O py 74 1.873049 3 C py
16 1.805732 1 C py 46 -1.772165 2 O pz
75 1.660289 3 C pz 17 1.599553 1 C pz
103 -1.295997 4 O py 104 -1.149420 4 O pz
Vector 40 Occ=0.000000D+00 E= 1.276516D-01
MO Center= 1.4D+00, 5.9D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.352957 1 C s 101 -5.926062 4 O s
72 -4.768653 3 C s 73 3.881265 3 C px
43 3.527192 2 O s 75 -3.215015 3 C pz
10 2.862488 1 C s 44 2.842729 2 O px
74 2.849343 3 C py 68 -2.142514 3 C s
Vector 41 Occ=0.000000D+00 E= 1.435349D-01
MO Center= -3.7D-01, -4.9D-02, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.264816 2 O s 72 -9.322683 3 C s
14 -5.946136 1 C s 68 -5.549803 3 C s
10 -4.355124 1 C s 73 4.211006 3 C px
101 3.745722 4 O s 120 2.470429 5 H s
130 2.371625 6 H s 140 2.372692 7 H s
Vector 42 Occ=0.000000D+00 E= 2.040986D-01
MO Center= -6.3D-01, -2.6D-02, 2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.166600 6 H s 139 -1.167196 7 H s
128 -0.745895 6 H s 138 0.745756 7 H s
12 -0.495706 1 C py 74 -0.457643 3 C py
83 0.442963 3 C dxy 13 -0.439407 1 C pz
103 0.426704 4 O py 16 0.422760 1 C py
Vector 43 Occ=0.000000D+00 E= 2.350591D-01
MO Center= -1.5D+00, -3.8D-01, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.784418 1 C py 139 -1.605389 7 H s
129 1.596608 6 H s 17 1.575803 1 C pz
130 1.311424 6 H s 140 -1.315584 7 H s
128 -0.722735 6 H s 138 0.724198 7 H s
70 0.495531 3 C py 71 0.439841 3 C pz
Vector 44 Occ=0.000000D+00 E= 2.389728D-01
MO Center= -1.2D+00, 2.4D-02, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.060485 1 C s 68 -5.935276 3 C s
10 3.662819 1 C s 72 -3.178229 3 C s
129 -2.597568 6 H s 139 -2.592293 7 H s
119 2.564184 5 H s 17 -2.413311 1 C pz
16 2.134749 1 C py 15 2.057767 1 C px
Vector 45 Occ=0.000000D+00 E= 3.031284D-01
MO Center= -7.5D-01, -1.3D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.134053 1 C s 14 4.783717 1 C s
6 -4.000477 1 C s 120 -3.101520 5 H s
11 3.003006 1 C px 68 -2.751925 3 C s
72 2.368369 3 C s 129 -2.363666 6 H s
139 -2.363372 7 H s 69 2.287889 3 C px
Vector 46 Occ=0.000000D+00 E= 3.223982D-01
MO Center= 3.3D-01, 5.5D-02, -6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.630614 6 H s 140 -1.626578 7 H s
70 1.390357 3 C py 71 1.233256 3 C pz
12 -1.157831 1 C py 129 -1.055944 6 H s
139 1.055512 7 H s 13 -1.030068 1 C pz
16 0.958925 1 C py 17 0.851586 1 C pz
Vector 47 Occ=0.000000D+00 E= 3.283816D-01
MO Center= -1.0D+00, -1.8D-02, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.535862 3 C s 14 2.483059 1 C s
10 2.467944 1 C s 43 -2.424862 2 O s
72 2.076793 3 C s 13 1.916524 1 C pz
130 -1.878252 6 H s 140 -1.882586 7 H s
12 -1.701505 1 C py 119 -1.590469 5 H s
Vector 48 Occ=0.000000D+00 E= 3.443761D-01
MO Center= -2.0D+00, -3.0D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.914157 1 C s 6 -4.570276 1 C s
68 2.734494 3 C s 24 -2.680976 1 C dxx
129 -2.398686 6 H s 139 -2.397588 7 H s
27 -2.269653 1 C dyy 29 -2.278500 1 C dzz
14 -2.239213 1 C s 39 2.168382 2 O s
Vector 49 Occ=0.000000D+00 E= 3.538729D-01
MO Center= -1.1D+00, -2.1D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.706668 3 C s 101 -3.162253 4 O s
119 2.812444 5 H s 120 -2.438227 5 H s
13 -1.609970 1 C pz 64 -1.541279 3 C s
71 -1.504062 3 C pz 12 1.428184 1 C py
129 -1.359033 6 H s 139 -1.359778 7 H s
Vector 50 Occ=0.000000D+00 E= 3.599828D-01
MO Center= 4.1D-01, -1.0D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.389584 3 C s 43 -7.147625 2 O s
101 -6.160053 4 O s 72 5.787012 3 C s
64 -4.612770 3 C s 87 -2.417302 3 C dzz
85 -2.396677 3 C dyy 82 -2.362107 3 C dxx
46 2.077893 2 O pz 44 -2.058857 2 O px
Vector 51 Occ=0.000000D+00 E= 3.684648D-01
MO Center= -1.2D+00, -1.2D-02, 1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.929288 1 C py 129 2.687215 6 H s
139 -2.686749 7 H s 13 2.597150 1 C pz
130 -2.466628 6 H s 140 2.468026 7 H s
128 1.052277 6 H s 138 -1.052638 7 H s
16 -0.916722 1 C py 70 0.917984 3 C py
Vector 52 Occ=0.000000D+00 E= 3.990725D-01
MO Center= -7.6D-01, -1.7D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.995232 1 C s 10 7.506850 1 C s
43 -6.192153 2 O s 68 3.809444 3 C s
119 -3.225512 5 H s 72 -3.174677 3 C s
129 -2.983315 6 H s 139 -2.984419 7 H s
44 2.192061 2 O px 130 -1.773954 6 H s
Vector 53 Occ=0.000000D+00 E= 4.091917D-01
MO Center= 7.1D-01, 4.5D-01, -5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.439695 3 C s 101 -6.275338 4 O s
14 -5.498170 1 C s 64 -4.568734 3 C s
72 3.727462 3 C s 85 -2.318317 3 C dyy
82 -2.277626 3 C dxx 87 -2.287595 3 C dzz
102 2.126426 4 O px 104 -1.950046 4 O pz
Vector 54 Occ=0.000000D+00 E= 4.717970D-01
MO Center= -7.9D-02, -3.1D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.586486 1 C s 68 -5.683418 3 C s
43 5.349182 2 O s 71 -5.366619 3 C pz
101 -5.007690 4 O s 70 4.756014 3 C py
44 4.234414 2 O px 97 -4.160444 4 O s
69 3.863128 3 C px 14 2.813898 1 C s
Vector 55 Occ=0.000000D+00 E= 4.854129D-01
MO Center= -4.2D-01, 6.6D-03, -7.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.831722 1 C py 13 0.734743 1 C pz
83 0.637283 3 C dxy 84 0.565734 3 C dxz
45 -0.493517 2 O py 46 -0.441000 2 O pz
85 -0.435251 3 C dyy 87 0.435462 3 C dzz
128 0.363164 6 H s 138 -0.363421 7 H s
Vector 56 Occ=0.000000D+00 E= 4.935199D-01
MO Center= -2.0D-01, -3.1D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.630266 1 C s 43 -10.864475 2 O s
6 -4.635048 1 C s 101 3.999324 4 O s
69 -3.729443 3 C px 39 -3.156455 2 O s
71 2.987475 3 C pz 11 2.681797 1 C px
70 -2.648135 3 C py 27 -2.533530 1 C dyy
Vector 57 Occ=0.000000D+00 E= 5.232030D-01
MO Center= 1.2D-01, -5.9D-02, 6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.134085 3 C s 69 -4.480808 3 C px
39 -3.926615 2 O s 43 -3.884729 2 O s
71 3.211434 3 C pz 70 -2.846423 3 C py
10 -2.622287 1 C s 97 2.513789 4 O s
101 2.260578 4 O s 64 -1.736503 3 C s
Vector 58 Occ=0.000000D+00 E= 5.924644D-01
MO Center= 2.6D-01, 2.6D-02, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.874616 3 C dxy 85 0.820002 3 C dyy
87 -0.820211 3 C dzz 84 0.775510 3 C dxz
128 -0.527620 6 H s 138 0.526872 7 H s
129 0.503759 6 H s 139 -0.502522 7 H s
99 -0.497388 4 O py 27 -0.464970 1 C dyy
Vector 59 Occ=0.000000D+00 E= 6.281620D-01
MO Center= -2.1D-02, -1.4D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.635186 1 C s 72 -4.932484 3 C s
97 -4.714425 4 O s 39 -3.438024 2 O s
64 2.796740 3 C s 84 -2.498550 3 C dxz
82 2.420481 3 C dxx 83 2.214886 3 C dxy
15 2.172460 1 C px 42 2.000488 2 O pz
Vector 60 Occ=0.000000D+00 E= 6.395244D-01
MO Center= -1.7D+00, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.728684 7 H pz 135 0.703164 6 H py
125 -0.491935 5 H py 126 -0.435924 5 H pz
136 -0.255936 6 H pz 134 0.201702 6 H px
144 -0.201613 7 H px 145 -0.169882 7 H py
85 0.142057 3 C dyy 87 -0.140960 3 C dzz
Vector 61 Occ=0.000000D+00 E= 7.437638D-01
MO Center= -2.7D-01, -1.1D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.354427 4 O s 39 4.990417 2 O s
10 -2.542002 1 C s 64 -2.315709 3 C s
43 -2.301161 2 O s 98 -2.082981 4 O px
69 -1.965405 3 C px 86 1.898628 3 C dyz
68 -1.810894 3 C s 87 -1.699870 3 C dzz
Vector 62 Occ=0.000000D+00 E= 7.764459D-01
MO Center= -3.5D-01, -5.9D-02, 6.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.112121 1 C py 13 0.985351 1 C pz
99 -0.918142 4 O py 45 -0.852252 2 O py
100 -0.813514 4 O pz 41 0.787812 2 O py
46 -0.755815 2 O pz 130 0.754299 6 H s
140 -0.754058 7 H s 42 0.697691 2 O pz
Vector 63 Occ=0.000000D+00 E= 7.951438D-01
MO Center= 8.4D-01, 4.6D-02, -5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.878856 2 O s 101 5.192243 4 O s
14 -5.121203 1 C s 39 -4.136870 2 O s
68 -3.586333 3 C s 97 -3.483157 4 O s
10 -3.164370 1 C s 72 -2.855618 3 C s
35 1.703244 2 O s 93 1.706588 4 O s
Vector 64 Occ=0.000000D+00 E= 8.053674D-01
MO Center= 1.9D-02, 3.3D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.221923 4 O py 100 1.083486 4 O pz
12 0.934882 1 C py 103 -0.911053 4 O py
25 0.887488 1 C dxy 13 0.828774 1 C pz
104 -0.807602 4 O pz 26 0.786850 1 C dxz
134 0.590360 6 H px 144 -0.590174 7 H px
Vector 65 Occ=0.000000D+00 E= 8.288954D-01
MO Center= 8.2D-02, 8.8D-02, -9.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.377634 3 C s 10 -3.321974 1 C s
101 -2.783015 4 O s 40 -2.628430 2 O px
11 -1.953085 1 C px 118 1.722374 5 H s
39 1.484283 2 O s 14 -1.453527 1 C s
100 -1.333780 4 O pz 86 -1.177228 3 C dyz
Vector 66 Occ=0.000000D+00 E= 8.479824D-01
MO Center= -1.5D-01, -7.8D-02, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.664157 2 O s 43 -4.142736 2 O s
101 3.434713 4 O s 68 2.287767 3 C s
10 -2.080220 1 C s 40 -1.779204 2 O px
72 -1.508660 3 C s 69 -1.472337 3 C px
35 -1.346748 2 O s 11 -1.338138 1 C px
Vector 67 Occ=0.000000D+00 E= 8.598972D-01
MO Center= 1.0D+00, 4.5D-01, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.770231 3 C s 10 5.028936 1 C s
43 -4.721110 2 O s 73 -3.098756 3 C px
14 -2.311394 1 C s 11 2.261622 1 C px
40 2.228153 2 O px 68 2.040532 3 C s
98 -2.038112 4 O px 102 1.941752 4 O px
Vector 68 Occ=0.000000D+00 E= 8.854468D-01
MO Center= -5.1D-01, -3.9D-01, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.827946 6 H s 140 -1.827193 7 H s
128 -1.524478 6 H s 138 1.523735 7 H s
12 -1.409951 1 C py 16 1.359125 1 C py
13 -1.251825 1 C pz 41 1.241388 2 O py
17 1.206069 1 C pz 45 -1.122230 2 O py
Vector 69 Occ=0.000000D+00 E= 8.993663D-01
MO Center= -8.3D-01, -1.9D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.803359 4 O s 69 -2.691219 3 C px
118 -2.528581 5 H s 13 2.402020 1 C pz
64 -2.299279 3 C s 12 -2.130853 1 C py
71 2.114288 3 C pz 70 -1.873491 3 C py
120 1.817683 5 H s 11 -1.768791 1 C px
Vector 70 Occ=0.000000D+00 E= 9.093711D-01
MO Center= -1.5D+00, -1.6D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.986042 1 C s 39 -2.323798 2 O s
14 2.229599 1 C s 97 1.996023 4 O s
43 -1.849608 2 O s 26 1.501399 1 C dxz
29 -1.440973 1 C dzz 27 -1.415246 1 C dyy
25 -1.333009 1 C dxy 40 1.217692 2 O px
Vector 71 Occ=0.000000D+00 E= 9.240029D-01
MO Center= -4.6D-01, -1.4D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.690163 6 H s 138 -1.690003 7 H s
25 -1.251873 1 C dxy 26 -1.112925 1 C dxz
12 1.032516 1 C py 27 1.020894 1 C dyy
29 -1.018165 1 C dzz 41 0.972963 2 O py
13 0.915879 1 C pz 42 0.861712 2 O pz
Vector 72 Occ=0.000000D+00 E= 1.001225D+00
MO Center= -1.5D+00, -1.5D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.482215 1 C s 14 5.720098 1 C s
11 4.588221 1 C px 43 -3.708570 2 O s
97 -3.068589 4 O s 39 -3.043702 2 O s
44 2.160046 2 O px 13 1.873318 1 C pz
101 -1.671950 4 O s 12 -1.660143 1 C py
Vector 73 Occ=0.000000D+00 E= 1.061584D+00
MO Center= -7.7D-01, -1.8D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.585049 3 C s 10 -7.297121 1 C s
14 -3.407244 1 C s 6 3.094464 1 C s
64 -2.783750 3 C s 27 2.349900 1 C dyy
87 -2.285061 3 C dzz 29 2.264904 1 C dzz
13 2.210762 1 C pz 85 -2.200505 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.063316D+00
MO Center= -1.4D+00, -4.4D-01, 4.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.593653 1 C dxy 12 1.452283 1 C py
26 -1.413399 1 C dxz 13 1.269476 1 C pz
125 -1.231996 5 H py 27 -1.104730 1 C dyy
126 -1.095613 5 H pz 29 1.084596 1 C dzz
135 -0.658996 6 H py 146 -0.656930 7 H pz
Vector 75 Occ=0.000000D+00 E= 1.114813D+00
MO Center= -9.9D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.082306 3 C s 97 -5.907826 4 O s
39 4.926967 2 O s 101 -3.845897 4 O s
71 -3.732827 3 C pz 69 3.589286 3 C px
70 3.308339 3 C py 10 2.783221 1 C s
28 2.342854 1 C dyz 43 1.953281 2 O s
Vector 76 Occ=0.000000D+00 E= 1.173996D+00
MO Center= -2.1D-03, 7.7D-02, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.744282 3 C s 39 8.552317 2 O s
101 -7.240192 4 O s 64 -5.490972 3 C s
97 -5.113935 4 O s 71 -4.679499 3 C pz
69 4.378078 3 C px 87 -4.195440 3 C dzz
70 4.147110 3 C py 85 -4.081310 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.196638D+00
MO Center= -4.1D-01, -6.5D-02, 7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.016520 1 C s 39 -6.922863 2 O s
43 -6.785263 2 O s 97 6.618508 4 O s
6 -4.452634 1 C s 71 4.433919 3 C pz
69 -4.338366 3 C px 118 4.216721 5 H s
70 -3.929592 3 C py 68 3.202697 3 C s
Vector 78 Occ=0.000000D+00 E= 1.198782D+00
MO Center= -1.6D+00, -3.2D-02, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.448718 6 H s 138 -3.448620 7 H s
12 3.145755 1 C py 13 2.788436 1 C pz
129 2.347527 6 H s 139 -2.347681 7 H s
145 2.161558 7 H py 136 2.122188 6 H pz
8 1.588132 1 C py 27 1.510179 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.238870D+00
MO Center= 3.3D-01, -3.5D-03, 4.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.549801 3 C s 97 9.285454 4 O s
10 -6.456917 1 C s 43 -6.370527 2 O s
39 -6.174747 2 O s 64 -5.769579 3 C s
71 5.267944 3 C pz 69 -4.900685 3 C px
70 -4.668662 3 C py 82 -4.234052 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.253115D+00
MO Center= -1.3D+00, -6.0D-01, 6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.513779 1 C s 6 -7.483509 1 C s
43 -6.971395 2 O s 68 6.266070 3 C s
27 -5.857489 1 C dyy 29 -5.723237 1 C dzz
24 -4.609547 1 C dxx 97 3.867872 4 O s
128 2.931572 6 H s 138 2.931742 7 H s
Vector 81 Occ=0.000000D+00 E= 1.281406D+00
MO Center= 1.1D+00, 6.5D-01, -7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.097693 4 O dxy 113 0.972902 4 O dxz
12 -0.610274 1 C py 128 -0.563632 6 H s
138 0.562236 7 H s 13 -0.540882 1 C pz
83 -0.504834 3 C dxy 114 -0.469007 4 O dyy
116 0.469237 4 O dzz 84 -0.447462 3 C dxz
Vector 82 Occ=0.000000D+00 E= 1.313409D+00
MO Center= -1.6D+00, -9.3D-02, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.418205 1 C s 14 4.372101 1 C s
6 3.369213 1 C s 128 -2.836323 6 H s
138 -2.837428 7 H s 129 -2.644349 6 H s
139 -2.644471 7 H s 97 2.597063 4 O s
39 -2.360786 2 O s 69 -2.255515 3 C px
Vector 83 Occ=0.000000D+00 E= 1.382914D+00
MO Center= 3.1D-01, 3.6D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.679407 1 C s 10 -3.334107 1 C s
68 2.828244 3 C s 24 2.777526 1 C dxx
118 -2.673313 5 H s 29 2.569812 1 C dzz
27 2.511044 1 C dyy 14 2.153896 1 C s
39 -1.946596 2 O s 82 -1.310035 3 C dxx
Vector 84 Occ=0.000000D+00 E= 1.518844D+00
MO Center= 4.2D-01, 9.0D-03, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.834297 6 H s 138 -0.833327 7 H s
27 0.647980 1 C dyy 29 -0.648648 1 C dzz
56 -0.633448 2 O dyy 58 0.633317 2 O dzz
54 -0.551676 2 O dxy 112 0.517055 4 O dxy
12 0.513548 1 C py 114 0.514436 4 O dyy
Vector 85 Occ=0.000000D+00 E= 1.626441D+00
MO Center= -7.7D-02, -1.6D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.132158 3 C s 39 2.657999 2 O s
64 -1.921452 3 C s 26 1.845634 1 C dxz
25 -1.636203 1 C dxy 42 -1.505911 2 O pz
41 1.334748 2 O py 57 -1.331515 2 O dyz
24 -1.311446 1 C dxx 14 -1.243551 1 C s
Vector 86 Occ=0.000000D+00 E= 1.692756D+00
MO Center= -6.0D-01, -4.5D-01, 5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.442251 1 C dxy 26 2.164825 1 C dxz
54 1.421267 2 O dxy 55 1.259659 2 O dxz
41 -0.942874 2 O py 42 -0.835502 2 O pz
134 0.689255 6 H px 144 -0.689192 7 H px
128 -0.592451 6 H s 138 0.592588 7 H s
Vector 87 Occ=0.000000D+00 E= 1.789979D+00
MO Center= -1.9D-03, -3.2D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.505395 2 O s 97 -4.030402 4 O s
43 3.052533 2 O s 86 -2.676225 3 C dyz
40 -2.398996 2 O px 84 -2.354296 3 C dxz
68 -2.158973 3 C s 83 2.086383 3 C dxy
6 -2.046339 1 C s 87 2.044864 3 C dzz
Vector 88 Occ=0.000000D+00 E= 1.960723D+00
MO Center= 2.1D-01, -5.4D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.316122 2 O s 97 6.320837 4 O s
84 6.125571 3 C dxz 86 5.734956 3 C dyz
83 -5.428729 3 C dxy 64 -5.352509 3 C s
87 -4.551242 3 C dzz 82 -4.419588 3 C dxx
85 -3.856888 3 C dyy 42 -2.599072 2 O pz
Vector 89 Occ=0.000000D+00 E= 2.061306D+00
MO Center= 2.3D-01, -1.9D-01, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.815808 4 O s 39 5.190055 2 O s
64 -4.377220 3 C s 84 3.771168 3 C dxz
83 -3.342672 3 C dxy 86 3.135732 3 C dyz
40 3.115001 2 O px 82 -2.407239 3 C dxx
87 -2.139827 3 C dzz 42 -2.107609 2 O pz
Vector 90 Occ=0.000000D+00 E= 2.082616D+00
MO Center= 6.5D-01, 1.6D-01, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.825675 3 C dxy 85 1.678740 3 C dyy
87 -1.679519 3 C dzz 84 1.618984 3 C dxz
99 -1.303194 4 O py 100 -1.154312 4 O pz
41 1.086495 2 O py 42 0.962483 2 O pz
112 0.879792 4 O dxy 114 0.836837 4 O dyy
Vector 91 Occ=0.000000D+00 E= 2.114095D+00
MO Center= 6.1D-01, 1.9D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.334720 1 C s 82 2.288086 3 C dxx
43 -1.563415 2 O s 98 -1.561683 4 O px
84 -1.486789 3 C dxz 86 1.476344 3 C dyz
118 1.426167 5 H s 83 1.317431 3 C dxy
40 1.304787 2 O px 72 1.257349 3 C s
Vector 92 Occ=0.000000D+00 E= 2.298632D+00
MO Center= -1.2D+00, -2.7D-02, 3.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.440317 6 H s 138 -2.440140 7 H s
12 1.160867 1 C py 13 1.029731 1 C pz
127 -0.993034 6 H s 137 0.992998 7 H s
145 0.806532 7 H py 136 0.797250 6 H pz
8 0.594077 1 C py 16 -0.586626 1 C py
Vector 93 Occ=0.000000D+00 E= 2.329055D+00
MO Center= 9.8D-01, 4.7D-01, -5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.235659 4 O s 39 -6.792397 2 O s
71 5.597099 3 C pz 69 -5.408834 3 C px
70 -4.960563 3 C py 101 4.939021 4 O s
43 -3.905482 2 O s 100 2.709526 4 O pz
98 -2.538689 4 O px 99 -2.401180 4 O py
Vector 94 Occ=0.000000D+00 E= 2.451325D+00
MO Center= 2.6D-01, 1.3D-01, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.926518 1 C s 43 -1.873965 2 O s
68 1.754734 3 C s 128 1.646141 6 H s
138 1.645891 7 H s 10 1.610624 1 C s
65 1.587613 3 C px 69 -1.570856 3 C px
6 -1.332610 1 C s 44 1.091510 2 O px
Vector 95 Occ=0.000000D+00 E= 2.479634D+00
MO Center= 3.6D-01, 1.4D-01, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.335311 3 C py 128 -1.206861 6 H s
138 1.207124 7 H s 67 1.183409 3 C pz
62 -0.881341 3 C py 12 -0.810747 1 C py
63 -0.781214 3 C pz 70 -0.759588 3 C py
13 -0.718378 1 C pz 71 -0.673190 3 C pz
Vector 96 Occ=0.000000D+00 E= 2.546857D+00
MO Center= -1.4D+00, -5.2D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.554336 5 H s 39 2.360794 2 O s
68 -2.294540 3 C s 97 2.065170 4 O s
6 -1.885655 1 C s 84 1.859672 3 C dxz
43 1.817341 2 O s 13 -1.692031 1 C pz
83 -1.648118 3 C dxy 12 1.500576 1 C py
Vector 97 Occ=0.000000D+00 E= 2.704976D+00
MO Center= -2.3D-01, -3.2D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.645665 2 O s 43 -4.125934 2 O s
14 3.380677 1 C s 10 3.004807 1 C s
68 2.610672 3 C s 97 2.495845 4 O s
118 2.458175 5 H s 101 -2.163636 4 O s
58 -2.078306 2 O dzz 56 -2.066321 2 O dyy
Vector 98 Occ=0.000000D+00 E= 2.783776D+00
MO Center= -6.1D-01, 2.4D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.404568 6 H s 138 3.405256 7 H s
6 -3.074330 1 C s 14 2.923959 1 C s
39 2.427395 2 O s 118 2.363733 5 H s
24 -1.794153 1 C dxx 29 -1.546724 1 C dzz
27 -1.536610 1 C dyy 43 1.529870 2 O s
Vector 99 Occ=0.000000D+00 E= 2.834482D+00
MO Center= 2.3D-01, 8.4D-02, -9.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.100662 3 C dxy 78 0.974531 3 C dxz
128 0.877249 6 H s 138 -0.879426 7 H s
83 -0.503989 3 C dxy 79 -0.461633 3 C dyy
81 0.461720 3 C dzz 84 -0.447804 3 C dxz
12 0.419464 1 C py 27 0.386531 1 C dyy
Vector 100 Occ=0.000000D+00 E= 2.841565D+00
MO Center= 8.2D-01, 5.1D-01, -5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.711201 4 O s 39 -4.447252 2 O s
116 -2.356396 4 O dzz 114 -2.301222 4 O dyy
111 -2.167275 4 O dxx 14 -2.048293 1 C s
72 1.865404 3 C s 69 -1.647894 3 C px
71 1.610745 3 C pz 101 -1.596138 4 O s
Vector 101 Occ=0.000000D+00 E= 2.907923D+00
MO Center= -1.3D+00, -1.5D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.764449 6 H s 138 -1.763845 7 H s
12 0.951175 1 C py 25 -0.850594 1 C dxy
13 0.843420 1 C pz 26 -0.753925 1 C dxz
27 0.733490 1 C dyy 29 -0.733750 1 C dzz
19 0.685050 1 C dxy 20 0.607226 1 C dxz
Vector 102 Occ=0.000000D+00 E= 2.928241D+00
MO Center= -8.9D-01, -1.5D-01, 1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.691519 6 H s 138 2.692125 7 H s
39 1.992627 2 O s 6 -1.664408 1 C s
10 -1.462855 1 C s 27 -1.074242 1 C dyy
28 -1.063685 1 C dyz 14 1.012677 1 C s
43 0.986792 2 O s 29 -0.945742 1 C dzz
Vector 103 Occ=0.000000D+00 E= 2.974369D+00
MO Center= -3.4D-01, -5.9D-02, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.594521 4 O s 10 2.706641 1 C s
118 -2.530424 5 H s 39 -1.990617 2 O s
128 -1.495945 6 H s 138 -1.496616 7 H s
28 -1.294878 1 C dyz 43 -1.224494 2 O s
6 1.193453 1 C s 71 1.059308 3 C pz
Vector 104 Occ=0.000000D+00 E= 2.990476D+00
MO Center= 2.9D-01, 1.0D-01, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.798701 3 C dyy 81 -0.798326 3 C dzz
25 0.707768 1 C dxy 26 0.628804 1 C dxz
77 0.582575 3 C dxy 19 -0.561046 1 C dxy
78 0.516017 3 C dxz 20 -0.498132 1 C dxz
85 -0.339479 3 C dyy 87 0.339211 3 C dzz
Vector 105 Occ=0.000000D+00 E= 3.066005D+00
MO Center= -2.5D-01, -4.5D-02, 5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.316287 2 O s 97 -1.964545 4 O s
10 -1.308817 1 C s 128 1.260262 6 H s
138 1.259758 7 H s 69 1.092391 3 C px
71 -0.994753 3 C pz 6 -0.880541 1 C s
70 0.881620 3 C py 80 0.843271 3 C dyz
Vector 106 Occ=0.000000D+00 E= 3.129974D+00
MO Center= -7.6D-01, -2.0D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.607889 4 O s 10 4.416955 1 C s
40 2.840732 2 O px 11 2.486192 1 C px
69 2.194903 3 C px 6 -2.092842 1 C s
71 -2.091373 3 C pz 7 1.897098 1 C px
70 1.853346 3 C py 27 -1.639142 1 C dyy
Vector 107 Occ=0.000000D+00 E= 3.178189D+00
MO Center= -9.4D-01, -1.9D-01, 2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.325842 1 C dxy 26 1.173767 1 C dxz
19 -0.955153 1 C dxy 20 -0.846186 1 C dxz
77 -0.736128 3 C dxy 78 -0.652706 3 C dxz
27 0.623623 1 C dyy 29 -0.622330 1 C dzz
83 0.612343 3 C dxy 84 0.542290 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.268153D+00
MO Center= -6.2D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.380617 4 O s 39 -4.746312 2 O s
69 -2.905033 3 C px 71 2.064455 3 C pz
70 -1.829739 3 C py 13 1.660587 1 C pz
28 -1.563681 1 C dyz 138 1.480921 7 H s
12 -1.473156 1 C py 128 1.478687 6 H s
Vector 109 Occ=0.000000D+00 E= 3.283678D+00
MO Center= -1.0D+00, -2.8D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.910571 2 O s 97 -4.429432 4 O s
10 -3.195213 1 C s 68 2.213218 3 C s
9 -1.758810 1 C pz 71 -1.697162 3 C pz
118 1.565683 5 H s 8 1.555807 1 C py
11 -1.504365 1 C px 70 1.503937 3 C py
Vector 110 Occ=0.000000D+00 E= 3.303786D+00
MO Center= -1.5D+00, -2.8D-01, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.535888 6 H s 138 -3.536577 7 H s
8 2.717895 1 C py 9 2.407985 1 C pz
12 2.119307 1 C py 13 1.879305 1 C pz
145 1.619619 7 H py 136 1.601945 6 H pz
27 1.411892 1 C dyy 29 -1.410487 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.392518D+00
MO Center= -9.4D-01, -3.3D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.454809 4 O s 39 -2.225449 2 O s
14 1.906859 1 C s 40 -1.672623 2 O px
53 1.589845 2 O dxx 7 -1.415256 1 C px
72 -1.319005 3 C s 128 -1.288172 6 H s
138 -1.288392 7 H s 68 -1.255996 3 C s
Vector 112 Occ=0.000000D+00 E= 3.434357D+00
MO Center= -4.7D-01, -1.1D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.852105 2 O s 97 -4.400033 4 O s
118 -3.528889 5 H s 68 3.323614 3 C s
71 -2.107781 3 C pz 7 -2.002264 1 C px
69 1.891443 3 C px 70 1.867987 3 C py
101 -1.764605 4 O s 42 -1.628442 2 O pz
Vector 113 Occ=0.000000D+00 E= 3.566964D+00
MO Center= 2.2D-01, 5.2D-02, -6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.141769 2 O s 97 -4.136915 4 O s
68 -2.543457 3 C s 84 2.500547 3 C dxz
71 -2.444561 3 C pz 69 2.235174 3 C px
83 -2.219313 3 C dxy 70 2.167644 3 C py
42 -1.949912 2 O pz 86 1.903555 3 C dyz
Vector 114 Occ=0.000000D+00 E= 3.569449D+00
MO Center= -1.8D+00, -2.1D-01, 2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.727548 7 H pz 132 0.704112 6 H py
146 -0.526606 7 H pz 122 -0.519771 5 H py
135 -0.506808 6 H py 123 -0.459121 5 H pz
125 0.403883 5 H py 126 0.360850 5 H pz
133 -0.226821 6 H pz 136 0.194738 6 H pz
Vector 115 Occ=0.000000D+00 E= 3.694670D+00
MO Center= -1.7D+00, 3.4D-03, -3.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.772147 6 H px 141 -0.772132 7 H px
134 -0.576088 6 H px 144 0.576123 7 H px
25 -0.523872 1 C dxy 26 -0.464137 1 C dxz
19 0.461697 1 C dxy 8 0.436569 1 C py
20 0.409215 1 C dxz 9 0.387077 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.775745D+00
MO Center= -1.6D+00, -5.3D-01, 6.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.214396 2 O s 97 -2.099703 4 O s
68 -1.795390 3 C s 43 1.388720 2 O s
71 -1.344968 3 C pz 70 1.191857 3 C py
69 1.156664 3 C px 118 -1.043814 5 H s
26 -0.831469 1 C dxz 121 -0.779382 5 H px
Vector 117 Occ=0.000000D+00 E= 3.849113D+00
MO Center= -1.9D+00, -5.1D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.737924 1 C py 122 0.719953 5 H py
125 -0.690166 5 H py 13 0.653012 1 C pz
123 0.638143 5 H pz 25 -0.624394 1 C dxy
126 -0.611545 5 H pz 26 -0.553590 1 C dxz
19 0.533073 1 C dxy 20 0.472489 1 C dxz
Vector 118 Occ=0.000000D+00 E= 3.862152D+00
MO Center= -1.7D+00, 1.1D-02, -1.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.077170 1 C pz 12 -0.953905 1 C py
28 0.896032 1 C dyz 143 0.846241 7 H pz
146 -0.845774 7 H pz 132 -0.831724 6 H py
135 0.821309 6 H py 22 -0.611693 1 C dyz
43 -0.510412 2 O s 119 -0.479852 5 H s
Vector 119 Occ=0.000000D+00 E= 3.947810D+00
MO Center= -1.7D+00, -1.7D-01, 1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.756438 2 O s 10 -2.424356 1 C s
43 2.122421 2 O s 68 -2.107875 3 C s
11 -1.965409 1 C px 97 -1.049600 4 O s
72 -0.942717 3 C s 71 -0.873546 3 C pz
134 0.853955 6 H px 144 0.854048 7 H px
Vector 120 Occ=0.000000D+00 E= 4.137812D+00
MO Center= -1.5D+00, -3.1D-01, 3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.253650 1 C s 39 -1.474793 2 O s
6 1.328963 1 C s 27 1.155863 1 C dyy
29 1.130135 1 C dzz 129 -1.040797 6 H s
139 -1.040781 7 H s 119 -0.992340 5 H s
40 0.898465 2 O px 68 0.895939 3 C s
Vector 121 Occ=0.000000D+00 E= 4.675631D+00
MO Center= -8.2D-02, -5.6D-01, 6.3D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.193609 2 O py 38 1.057765 2 O pz
33 -0.948830 2 O py 41 -0.871961 2 O py
34 -0.840845 2 O pz 42 -0.772733 2 O pz
130 -0.682196 6 H s 140 0.682157 7 H s
45 0.496557 2 O py 46 0.440170 2 O pz
Vector 122 Occ=0.000000D+00 E= 4.680748D+00
MO Center= 1.3D+00, 7.4D-01, -8.4D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.179083 4 O py 96 1.044809 4 O pz
91 -0.944410 4 O py 92 -0.836859 4 O pz
99 -0.735296 4 O py 100 -0.651578 4 O pz
103 0.398543 4 O py 104 0.353141 4 O pz
74 -0.279371 3 C py 75 -0.247571 3 C pz
Vector 123 Occ=0.000000D+00 E= 4.725594D+00
MO Center= 1.3D+00, 7.4D-01, -8.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.441000 3 C s 94 1.308655 4 O px
39 1.084785 2 O s 10 1.075908 1 C s
90 -1.030808 4 O px 14 -0.930901 1 C s
69 0.881397 3 C px 73 -0.827738 3 C px
98 -0.794665 4 O px 96 0.704985 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.772590D+00
MO Center= -1.6D+00, -6.0D-02, 6.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.083504 1 C py 9 0.961704 1 C pz
128 0.879697 6 H s 138 -0.879015 7 H s
142 0.882515 7 H py 133 0.858846 6 H pz
21 0.692047 1 C dyy 23 -0.692259 1 C dzz
129 -0.525051 6 H s 139 0.524672 7 H s
Vector 125 Occ=0.000000D+00 E= 4.790426D+00
MO Center= -1.7D+00, -4.7D-01, 5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.285221 2 O s 118 -1.098231 5 H s
9 1.040962 1 C pz 22 -0.939767 1 C dyz
8 -0.924193 1 C py 20 -0.819435 1 C dxz
19 0.727218 1 C dxy 119 0.698954 5 H s
123 0.640615 5 H pz 121 -0.634853 5 H px
Vector 126 Occ=0.000000D+00 E= 5.150051D+00
MO Center= -3.0D-01, -4.2D-01, 4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.644315 2 O s 97 -1.500657 4 O s
68 -1.402833 3 C s 10 -1.239736 1 C s
7 1.129970 1 C px 38 1.132585 2 O pz
37 -1.003632 2 O py 64 0.952692 3 C s
86 -0.864508 3 C dyz 53 -0.860184 2 O dxx
Vector 127 Occ=0.000000D+00 E= 5.343602D+00
MO Center= 1.2D-01, -2.2D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.464163 2 O px 97 1.272405 4 O s
32 -0.978849 2 O px 67 -0.965332 3 C pz
65 0.925000 3 C px 43 -0.872210 2 O s
66 0.855505 3 C py 71 0.818220 3 C pz
101 0.737909 4 O s 70 -0.725129 3 C py
Vector 128 Occ=0.000000D+00 E= 6.261168D+00
MO Center= 1.0D+00, 4.2D-01, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.037490 3 C s 97 -4.465377 4 O s
84 -3.747779 3 C dxz 86 -3.422645 3 C dyz
83 3.321412 3 C dxy 87 2.969255 3 C dzz
82 2.862622 3 C dxx 68 -2.625924 3 C s
85 2.554871 3 C dyy 39 -2.049039 2 O s
Vector 129 Occ=0.000000D+00 E= 6.377873D+00
MO Center= 1.3D+00, 7.6D-01, -8.6D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.202728 4 O dxy 107 1.065867 4 O dxz
112 -0.598842 4 O dxy 108 -0.545926 4 O dyy
110 0.545916 4 O dzz 113 -0.530669 4 O dxz
114 0.273011 4 O dyy 116 -0.273051 4 O dzz
12 0.155532 1 C py 48 -0.142887 2 O dxy
Vector 130 Occ=0.000000D+00 E= 6.395043D+00
MO Center= 1.4D+00, 7.8D-01, -8.8D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.268276 4 O dyz 115 -0.686418 4 O dyz
105 -0.679681 4 O dxx 107 -0.673028 4 O dxz
10 0.598228 1 C s 106 0.596437 4 O dxy
108 0.417859 4 O dyy 111 0.365647 4 O dxx
39 -0.345006 2 O s 113 0.307685 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.569474D+00
MO Center= 5.5D-01, 2.9D-02, -3.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.656552 2 O dyy 52 -0.656483 2 O dzz
106 -0.552154 4 O dxy 108 -0.549608 4 O dyy
110 0.549509 4 O dzz 48 0.507496 2 O dxy
107 -0.489375 4 O dxz 49 0.449980 2 O dxz
56 -0.404315 2 O dyy 58 0.404201 2 O dzz
Vector 132 Occ=0.000000D+00 E= 6.635181D+00
MO Center= -9.3D-02, -5.5D-01, 6.2D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.305468 2 O dxy 49 1.155690 2 O dxz
54 -0.890513 2 O dxy 55 -0.788512 2 O dxz
25 -0.548104 1 C dxy 26 -0.485233 1 C dxz
50 -0.480321 2 O dyy 52 0.480273 2 O dzz
12 -0.349658 1 C py 41 0.322752 2 O py
Vector 133 Occ=0.000000D+00 E= 6.642003D+00
MO Center= 5.7D-01, 6.7D-02, -7.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.439405 2 O s 51 1.278364 2 O dyz
57 -0.901515 2 O dyz 109 -0.738284 4 O dyz
68 0.727332 3 C s 10 0.651917 1 C s
105 -0.642656 4 O dxx 115 0.614601 4 O dyz
42 -0.576076 2 O pz 65 0.569070 3 C px
Vector 134 Occ=0.000000D+00 E= 6.769765D+00
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.530082 2 O s 84 1.368653 3 C dxz
43 1.264435 2 O s 51 1.254311 2 O dyz
42 -1.224481 2 O pz 83 -1.212963 3 C dxy
82 -1.203144 3 C dxx 64 -1.175969 3 C s
57 -1.135527 2 O dyz 41 1.085044 2 O py
Vector 135 Occ=0.000000D+00 E= 6.883080D+00
MO Center= 7.1D-01, 1.8D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.705531 3 C dxy 85 0.670860 3 C dyy
87 -0.670593 3 C dzz 106 -0.668573 4 O dxy
84 0.624989 3 C dxz 108 -0.623609 4 O dyy
110 0.623578 4 O dzz 112 0.624451 4 O dxy
107 -0.592542 4 O dxz 50 -0.580425 2 O dyy
Vector 136 Occ=0.000000D+00 E= 6.903648D+00
MO Center= 1.2D+00, 6.5D-01, -7.4D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.261628 4 O s 68 2.707425 3 C s
43 -1.973203 2 O s 82 -1.765796 3 C dxx
87 -1.767878 3 C dzz 85 -1.670178 3 C dyy
100 1.492390 4 O pz 71 1.473725 3 C pz
98 -1.431955 4 O px 69 -1.350537 3 C px
Vector 137 Occ=0.000000D+00 E= 7.025401D+00
MO Center= 2.7D-01, -2.2D-01, 2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.005829 1 C s 86 -1.010089 3 C dyz
53 -0.984566 2 O dxx 47 0.949151 2 O dxx
118 -0.812696 5 H s 39 -0.732004 2 O s
28 -0.652812 1 C dyz 98 0.608631 4 O px
111 -0.581091 4 O dxx 82 -0.575647 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.152656D+00
MO Center= -9.3D-02, -5.7D-01, 6.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.338417 2 O s 40 2.308757 2 O px
64 -1.739234 3 C s 55 -1.721586 2 O dxz
54 1.525765 2 O dxy 101 -1.412160 4 O s
49 1.387928 2 O dxz 69 1.374724 3 C px
71 -1.370576 3 C pz 48 -1.230075 2 O dxy
Vector 139 Occ=0.000000D+00 E= 8.482247D+00
MO Center= 3.7D-01, 9.6D-02, -1.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.763351 3 C s 64 4.691165 3 C s
10 3.535085 1 C s 87 -3.143618 3 C dzz
85 -3.066367 3 C dyy 82 -3.045092 3 C dxx
79 -2.880085 3 C dyy 81 -2.886951 3 C dzz
76 -2.858942 3 C dxx 6 2.334048 1 C s
Vector 140 Occ=0.000000D+00 E= 8.550729D+00
MO Center= -1.1D+00, -2.3D-01, 2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.732250 1 C s 6 5.541640 1 C s
68 -3.860583 3 C s 18 -2.955577 1 C dxx
21 -2.939730 1 C dyy 23 -2.939268 1 C dzz
27 -2.640692 1 C dyy 29 -2.647573 1 C dzz
24 -2.613115 1 C dxx 64 -1.952567 3 C s
Vector 141 Occ=0.000000D+00 E= 1.734937D+01
MO Center= 8.0D-01, 2.6D-01, -2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.052212 4 O s 35 5.024722 2 O s
97 4.592274 4 O s 39 2.605869 2 O s
105 -2.588777 4 O dxx 108 -2.590084 4 O dyy
110 -2.589571 4 O dzz 50 -2.074110 2 O dyy
52 -2.073054 2 O dzz 111 -2.073245 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.743973D+01
MO Center= 4.7D-01, -4.9D-02, 5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.275969 2 O s 97 -5.978911 4 O s
35 5.770028 2 O s 93 -4.540273 4 O s
50 -2.596687 2 O dyy 52 -2.598188 2 O dzz
47 -2.582137 2 O dxx 53 -2.337600 2 O dxx
56 -2.287960 2 O dyy 58 -2.284516 2 O dzz
Vector 143 Occ=0.000000D+00 E= 3.484817D+01
MO Center= -1.4D-01, -2.5D-02, 2.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.964739 3 C s 10 -5.891136 1 C s
64 3.908284 3 C s 60 -3.544172 3 C s
6 -3.316838 1 C s 2 2.812219 1 C s
82 -2.705963 3 C dxx 85 -2.543411 3 C dyy
87 -2.516261 3 C dzz 76 -2.143005 3 C dxx
Vector 144 Occ=0.000000D+00 E= 3.501936D+01
MO Center= -6.3D-01, -1.3D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.064300 1 C s 68 7.531264 3 C s
6 4.191176 1 C s 2 -3.550292 1 C s
64 3.123440 3 C s 60 -2.836237 3 C s
43 -2.761962 2 O s 27 -2.378415 1 C dyy
29 -2.378839 1 C dzz 24 -2.292644 1 C dxx
Vector 145 Occ=0.000000D+00 E= 6.647721D+01
MO Center= 8.6D-01, 3.1D-01, -3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.687170 4 O s 93 4.230832 4 O s
89 -3.492174 4 O s 35 3.336253 2 O s
31 -2.545983 2 O s 88 2.188984 4 O s
39 2.060880 2 O s 111 -1.952178 4 O dxx
114 -1.954097 4 O dyy 116 -1.947381 4 O dzz
Vector 146 Occ=0.000000D+00 E= 6.738908D+01
MO Center= 4.1D-01, -1.1D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.457780 2 O s 97 -5.952072 4 O s
35 4.105697 2 O s 31 -3.547488 2 O s
93 -2.909682 4 O s 89 2.586955 4 O s
53 -2.251004 2 O dxx 30 2.201368 2 O s
56 -2.181629 2 O dyy 58 -2.181331 2 O dzz
center of mass
--------------
x = 0.17366545 y = 0.02321201 z = -0.02618156
moments of inertia (a.u.)
------------------
144.531502607947 -92.385597927047 104.235597762600
-92.385597927047 332.317814124620 65.966579392110
104.235597762600 65.966579392110 316.348640238692
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -0.566970 -0.283485 -0.283485 -0.000000
1 0 1 0 -0.052655 -0.026328 -0.026328 -0.000000
1 0 0 1 0.059384 0.029692 0.029692 0.000000
2 2 0 0 -8.966990 -76.884485 -76.884485 144.801980
2 1 1 0 1.210923 -23.961224 -23.961224 49.133372
2 1 0 1 -1.366002 27.034473 27.034473 -55.434948
2 0 2 0 -14.460809 -24.840997 -24.840997 35.221184
2 0 1 1 -0.147879 16.540012 16.540012 -33.227903
2 0 0 2 -14.425177 -28.844934 -28.844934 43.264690
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.754205 -0.570030 0.643070 0.077068 -0.011038 0.012466
2 O -0.184631 -1.077289 1.215638 -0.108727 -0.052851 0.059633
3 C 1.292530 0.271333 -0.306083 -0.009730 -0.002592 0.002926
4 O 2.573594 1.474144 -1.663322 0.061345 0.061332 -0.069207
5 H -3.933413 -1.696836 1.913835 -0.010804 0.000371 -0.000420
6 H -3.203960 -1.114139 -1.304198 -0.004577 -0.000065 -0.004877
7 H -3.204281 1.428318 0.949905 -0.004577 0.004843 -0.000521
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.70 |
----------------------------------------
| WALL | 0.01 | 0.80 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -228.17220177 0.0D+00 0.11090 0.03823 0.00000 0.00000 13.2
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 1.41873 -0.05727
2 Stretch 1 5 1.09414 0.00570
3 Stretch 1 6 1.09607 0.00560
4 Stretch 1 7 1.09606 0.00559
5 Stretch 2 3 1.32995 0.10201
6 Stretch 3 4 1.17496 0.11090
7 Bend 1 2 3 109.41949 -0.00937
8 Bend 2 1 5 108.19459 0.00683
9 Bend 2 1 6 111.05034 0.00104
10 Bend 2 1 7 111.04924 0.00104
11 Bend 4 2 1 109.06290 -0.00814
12 Bend 5 1 6 108.10777 -0.00319
13 Bend 5 1 7 108.10851 -0.00319
14 Bend 6 1 7 110.21429 -0.00260
15 Torsion 2 1 3 4 179.99880 -0.00000
16 Torsion 3 2 1 5 179.98699 -0.00000
17 Torsion 3 2 1 6 61.49365 -0.00093
18 Torsion 3 2 1 7 -61.51941 0.00093
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 15.0
Time prior to 1st pass: 15.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.1691464049 -3.44D+02 2.34D-03 2.45D-01 15.8
d= 0,ls=0.0,diis 2 -228.1898923003 -2.07D-02 8.62D-04 3.49D-02 16.5
d= 0,ls=0.0,diis 3 -228.1917410813 -1.85D-03 4.04D-04 1.43D-02 17.1
d= 0,ls=0.0,diis 4 -228.1925677588 -8.27D-04 1.76D-04 6.25D-03 17.8
d= 0,ls=0.0,diis 5 -228.1931204523 -5.53D-04 3.21D-05 1.02D-04 18.4
d= 0,ls=0.0,diis 6 -228.1931306275 -1.02D-05 8.53D-06 7.63D-06 19.0
d= 0,ls=0.0,diis 7 -228.1931313249 -6.97D-07 2.71D-06 9.97D-07 19.7
Total DFT energy = -228.193131324867
One electron energy = -529.895024782650
Coulomb energy = 215.234051233702
Exchange-Corr. energy = -28.877020756851
Nuclear repulsion energy = 115.344862980931
Numeric. integr. density = 29.999994945623
Total iterative time = 4.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952938D+01
MO Center= -3.2D-02, -5.0D-01, 5.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552705 2 O s 31 0.463215 2 O s
39 0.038941 2 O s
Vector 2 Occ=2.000000D+00 E=-1.950868D+01
MO Center= 1.4D+00, 7.0D-01, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552618 4 O s 89 0.463238 4 O s
97 0.048509 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065215D+01
MO Center= 6.9D-01, 1.4D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452948 3 C s
68 0.094680 3 C s 64 0.034511 3 C s
Vector 4 Occ=2.000000D+00 E=-1.049196D+01
MO Center= -1.5D+00, -2.8D-01, 3.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565204 1 C s 2 0.453323 1 C s
10 0.064195 1 C s 6 0.031381 1 C s
Vector 5 Occ=2.000000D+00 E=-1.491608D+00
MO Center= 8.8D-01, 3.1D-01, -3.5D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.402800 4 O s 64 0.317717 3 C s
35 0.236864 2 O s 97 0.190494 4 O s
68 0.162613 3 C s 89 -0.141691 4 O s
60 -0.126650 3 C s 88 -0.092798 4 O s
59 -0.087162 3 C s 31 -0.079254 2 O s
Vector 6 Occ=2.000000D+00 E=-1.452872D+00
MO Center= 3.2D-01, -1.2D-01, 1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.458353 2 O s 93 -0.262614 4 O s
39 0.244286 2 O s 97 -0.183658 4 O s
31 -0.151736 2 O s 30 -0.098268 2 O s
61 -0.097950 3 C px 63 0.091300 3 C pz
65 -0.089862 3 C px 89 0.089612 4 O s
Vector 7 Occ=2.000000D+00 E=-1.026839D+00
MO Center= -7.5D-01, -3.5D-01, 4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368777 1 C s 36 -0.241881 2 O px
64 -0.231510 3 C s 32 -0.163097 2 O px
40 -0.135940 2 O px 2 -0.132923 1 C s
10 0.127821 1 C s 97 0.106778 4 O s
1 -0.088756 1 C s 67 -0.074276 3 C pz
Vector 8 Occ=2.000000D+00 E=-8.647268D-01
MO Center= -4.5D-01, -2.1D-01, 2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.325029 3 C s 39 -0.292737 2 O s
35 -0.275515 2 O s 6 0.231474 1 C s
97 -0.208517 4 O s 38 -0.163370 2 O pz
37 0.144779 2 O py 93 -0.144402 4 O s
34 -0.118394 2 O pz 33 0.104921 2 O py
Vector 9 Occ=2.000000D+00 E=-8.279636D-01
MO Center= 5.3D-01, 8.0D-02, -9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.188066 3 C py 37 0.185698 2 O py
95 0.178557 4 O py 67 0.166661 3 C pz
38 0.164562 2 O pz 96 0.158238 4 O pz
41 0.143466 2 O py 62 0.135895 3 C py
42 0.127138 2 O pz 99 0.127758 4 O py
Vector 10 Occ=2.000000D+00 E=-8.226894D-01
MO Center= 1.2D-01, 4.0D-02, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.198156 3 C px 6 0.175137 1 C s
36 0.160958 2 O px 61 0.141426 3 C px
94 0.138624 4 O px 96 0.138859 4 O pz
95 -0.123048 4 O py 40 0.117193 2 O px
7 -0.115525 1 C px 98 0.108233 4 O px
Vector 11 Occ=2.000000D+00 E=-8.158729D-01
MO Center= 1.2D+00, 6.5D-01, -7.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.339564 4 O s 93 0.318940 4 O s
94 0.220674 4 O px 64 -0.209982 3 C s
96 -0.185512 4 O pz 95 0.164412 4 O py
90 0.163462 4 O px 92 -0.139017 4 O pz
91 0.123205 4 O py 98 0.116888 4 O px
Vector 12 Occ=2.000000D+00 E=-7.165427D-01
MO Center= -1.9D-01, 7.0D-02, -7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.198303 4 O py 96 0.175711 4 O pz
37 -0.156549 2 O py 8 -0.154281 1 C py
38 -0.138706 2 O pz 99 0.138266 4 O py
9 -0.136714 1 C pz 91 0.135055 4 O py
128 0.126131 6 H s 138 -0.126158 7 H s
Vector 13 Occ=2.000000D+00 E=-7.136239D-01
MO Center= 2.9D-01, 2.5D-02, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.240978 4 O px 36 -0.183622 2 O px
98 0.169440 4 O px 90 0.164178 4 O px
7 0.144385 1 C px 38 -0.138736 2 O pz
40 -0.137265 2 O px 96 0.136428 4 O pz
37 0.122912 2 O py 32 -0.120694 2 O px
Vector 14 Occ=2.000000D+00 E=-6.522858D-01
MO Center= -1.4D+00, -4.1D-01, 4.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.236947 5 H s 9 0.216063 1 C pz
8 -0.191456 1 C py 117 0.159422 5 H s
5 0.156148 1 C pz 39 -0.149354 2 O s
4 -0.138366 1 C py 13 0.134725 1 C pz
38 -0.122876 2 O pz 12 -0.119382 1 C py
Vector 15 Occ=2.000000D+00 E=-6.321834D-01
MO Center= -7.1D-01, -1.1D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209946 2 O py 38 0.186040 2 O pz
41 0.173521 2 O py 8 -0.169538 1 C py
128 0.167075 6 H s 138 -0.167135 7 H s
42 0.153768 2 O pz 9 -0.150215 1 C pz
33 0.142197 2 O py 95 -0.130498 4 O py
Vector 16 Occ=0.000000D+00 E=-2.824362D-01
MO Center= 3.9D-01, 9.1D-02, -1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.430809 3 C px 65 0.305369 3 C px
10 0.269139 1 C s 11 0.251578 1 C px
98 -0.241549 4 O px 39 -0.237201 2 O s
7 0.211344 1 C px 71 0.208626 3 C pz
94 -0.200945 4 O px 67 0.197037 3 C pz
Vector 17 Occ=0.000000D+00 E=-2.436466D-01
MO Center= 6.5D-01, 1.8D-01, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.479100 3 C py 71 0.424547 3 C pz
66 0.326155 3 C py 67 0.289023 3 C pz
99 -0.264486 4 O py 100 -0.234386 4 O pz
41 -0.215120 2 O py 95 -0.210998 4 O py
62 0.199037 3 C py 42 -0.190566 2 O pz
Vector 18 Occ=0.000000D+00 E=-2.420653D-01
MO Center= 7.3D-02, 7.2D-02, -8.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.469608 3 C s 39 0.465447 2 O s
68 -0.447057 3 C s 97 0.291958 4 O s
11 -0.279044 1 C px 15 -0.233518 1 C px
35 0.232714 2 O s 120 -0.202996 5 H s
119 -0.172434 5 H s 93 0.145688 4 O s
Vector 19 Occ=0.000000D+00 E=-1.598195D-01
MO Center= -1.8D+00, 1.1D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.691405 1 C s 10 1.120559 1 C s
130 -0.776450 6 H s 140 -0.776421 7 H s
72 -0.761779 3 C s 43 -0.408933 2 O s
129 -0.386195 6 H s 139 -0.386208 7 H s
11 0.376116 1 C px 15 0.373033 1 C px
Vector 20 Occ=0.000000D+00 E=-1.313249D-01
MO Center= -4.8D-01, -5.5D-01, 6.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.445872 3 C s 120 -0.967730 5 H s
14 0.923814 1 C s 68 0.812055 3 C s
15 -0.651915 1 C px 11 -0.495407 1 C px
101 -0.478644 4 O s 119 -0.440744 5 H s
130 -0.433214 6 H s 140 -0.433614 7 H s
Vector 21 Occ=0.000000D+00 E=-1.217467D-01
MO Center= -7.9D-01, 2.3D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.333095 6 H s 140 -1.333030 7 H s
74 -0.359943 3 C py 75 -0.319173 3 C pz
16 0.224971 1 C py 129 0.207662 6 H s
139 -0.207555 7 H s 17 0.199428 1 C pz
12 0.153076 1 C py 13 0.135735 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.169623D-01
MO Center= -3.8D-01, -4.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.102077 5 H s 72 0.642962 3 C s
130 -0.606914 6 H s 140 -0.606825 7 H s
68 0.554074 3 C s 75 0.535829 3 C pz
74 -0.475053 3 C py 43 -0.315815 2 O s
73 0.256387 3 C px 11 -0.239347 1 C px
Vector 23 Occ=0.000000D+00 E=-9.648972D-02
MO Center= -1.4D+00, -3.0D-01, 3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.187204 5 H s 17 -1.719952 1 C pz
130 -1.560423 6 H s 140 -1.561437 7 H s
16 1.525397 1 C py 119 1.211449 5 H s
14 1.137775 1 C s 10 1.086186 1 C s
72 -1.034423 3 C s 129 -0.778131 6 H s
Vector 24 Occ=0.000000D+00 E=-8.023200D-02
MO Center= -7.9D-01, -1.2D-02, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.878550 6 H s 140 -2.877714 7 H s
16 1.305677 1 C py 17 1.158335 1 C pz
129 1.085985 6 H s 139 -1.085473 7 H s
74 0.727332 3 C py 75 0.645244 3 C pz
12 0.420871 1 C py 13 0.373375 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.794673D-02
MO Center= 7.6D-01, 8.5D-01, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.589917 4 O s 75 1.170779 3 C pz
73 -1.048476 3 C px 17 -1.038182 1 C pz
74 -1.038568 3 C py 16 0.921745 1 C py
15 -0.853916 1 C px 130 -0.844205 6 H s
140 -0.844883 7 H s 39 -0.817748 2 O s
Vector 26 Occ=0.000000D+00 E=-6.593828D-02
MO Center= -9.2D-01, -5.5D-01, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.975594 1 C py 17 1.752508 1 C pz
130 1.540020 6 H s 140 -1.539055 7 H s
129 1.089269 6 H s 139 -1.088729 7 H s
74 -0.767472 3 C py 75 -0.681483 3 C pz
12 0.323023 1 C py 13 0.286569 1 C pz
Vector 27 Occ=0.000000D+00 E=-5.769463D-02
MO Center= 1.4D-02, 2.0D-02, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.250782 3 C s 73 -2.288371 3 C px
15 -1.742187 1 C px 17 1.714371 1 C pz
120 -1.569598 5 H s 14 -1.541382 1 C s
16 -1.519979 1 C py 43 1.168104 2 O s
68 -1.098857 3 C s 10 -1.071559 1 C s
Vector 28 Occ=0.000000D+00 E=-4.508680D-02
MO Center= -1.0D+00, -2.3D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.519461 2 O s 68 -1.986075 3 C s
14 -1.819114 1 C s 120 -1.507889 5 H s
15 -1.389032 1 C px 130 1.252669 6 H s
140 1.252920 7 H s 17 1.191539 1 C pz
16 -1.056785 1 C py 10 -0.939385 1 C s
Vector 29 Occ=0.000000D+00 E=-2.384667D-02
MO Center= -1.1D+00, 2.3D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.737813 1 C s 72 -7.205123 3 C s
73 3.257765 3 C px 130 -2.744530 6 H s
140 -2.743880 7 H s 15 2.683060 1 C px
17 -1.387797 1 C pz 16 1.230129 1 C py
10 -1.109841 1 C s 68 -0.910720 3 C s
Vector 30 Occ=0.000000D+00 E=-3.833458D-03
MO Center= -1.5D+00, -9.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.564834 3 C s 120 -4.375184 5 H s
14 3.034434 1 C s 15 -2.599427 1 C px
73 -1.796361 3 C px 10 -1.300478 1 C s
101 -1.146831 4 O s 43 -1.090954 2 O s
130 -1.089729 6 H s 140 -1.092666 7 H s
Vector 31 Occ=0.000000D+00 E= 6.859607D-03
MO Center= -2.0D+00, 4.5D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.980910 6 H s 140 -4.981525 7 H s
16 1.810951 1 C py 17 1.604403 1 C pz
129 -1.464698 6 H s 139 1.464384 7 H s
12 -0.983567 1 C py 13 -0.871838 1 C pz
128 -0.396632 6 H s 138 0.396673 7 H s
Vector 32 Occ=0.000000D+00 E= 1.110999D-02
MO Center= -8.2D-01, -7.6D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -5.862805 5 H s 14 5.508541 1 C s
68 3.770783 3 C s 10 2.872038 1 C s
17 1.816677 1 C pz 43 -1.820971 2 O s
16 -1.611208 1 C py 130 1.084244 6 H s
140 1.084852 7 H s 46 1.045389 2 O pz
Vector 33 Occ=0.000000D+00 E= 1.732108D-02
MO Center= -1.3D+00, -9.1D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.716551 3 C s 68 4.014140 3 C s
130 -3.360175 6 H s 140 -3.359102 7 H s
15 -2.801712 1 C px 101 -2.467521 4 O s
73 -2.305220 3 C px 120 2.068426 5 H s
119 -1.990753 5 H s 43 -1.908489 2 O s
Vector 34 Occ=0.000000D+00 E= 5.154869D-02
MO Center= 3.6D-01, 1.2D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.005371 6 H s 140 -3.004580 7 H s
16 2.068964 1 C py 17 1.835145 1 C pz
45 -1.178339 2 O py 103 1.111590 4 O py
46 -1.044340 2 O pz 104 0.986090 4 O pz
74 -0.440360 3 C py 12 0.396425 1 C py
Vector 35 Occ=0.000000D+00 E= 8.641674D-02
MO Center= -7.9D-01, 1.9D-02, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.884126 1 C s 72 -5.083404 3 C s
129 -3.937995 6 H s 139 -3.938373 7 H s
43 3.567224 2 O s 68 -2.469619 3 C s
130 -2.476642 6 H s 140 -2.475952 7 H s
119 -2.066497 5 H s 17 -1.869764 1 C pz
Vector 36 Occ=0.000000D+00 E= 9.193783D-02
MO Center= 3.7D-01, -1.7D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.472627 3 C s 43 -4.182500 2 O s
44 -3.675105 2 O px 101 3.175997 4 O s
15 -2.635125 1 C px 46 2.228199 2 O pz
45 -1.975283 2 O py 71 1.771114 3 C pz
69 -1.707817 3 C px 120 -1.705230 5 H s
Vector 37 Occ=0.000000D+00 E= 9.492933D-02
MO Center= -6.1D-01, -4.1D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.310188 1 C s 72 -10.404638 3 C s
10 7.758072 1 C s 68 -6.753873 3 C s
101 5.113742 4 O s 44 4.303403 2 O px
43 -4.205724 2 O s 15 3.324137 1 C px
120 -3.122336 5 H s 73 3.048304 3 C px
Vector 38 Occ=0.000000D+00 E= 1.003274D-01
MO Center= 1.5D+00, -3.0D-01, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.771217 1 C s 73 2.705953 3 C px
43 -2.458487 2 O s 68 2.340985 3 C s
72 -1.784754 3 C s 102 -1.555361 4 O px
44 -1.544351 2 O px 75 1.293073 3 C pz
74 -1.147728 3 C py 104 -1.107626 4 O pz
Vector 39 Occ=0.000000D+00 E= 1.040073D-01
MO Center= 5.8D-01, -9.0D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.968152 6 H s 140 -2.969020 7 H s
74 1.957796 3 C py 45 -1.872704 2 O py
75 1.735879 3 C pz 46 -1.663152 2 O pz
16 1.581111 1 C py 17 1.400626 1 C pz
103 -1.363600 4 O py 104 -1.210221 4 O pz
Vector 40 Occ=0.000000D+00 E= 1.293696D-01
MO Center= 1.9D+00, 7.1D-01, -8.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.639497 1 C s 101 -6.978777 4 O s
43 5.162784 2 O s 73 4.315052 3 C px
72 -3.994031 3 C s 75 -2.746316 3 C pz
74 2.433915 3 C py 69 1.879202 3 C px
44 1.815382 2 O px 10 1.798588 1 C s
Vector 41 Occ=0.000000D+00 E= 1.441387D-01
MO Center= -2.1D-01, 1.7D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.166549 3 C s 43 9.894190 2 O s
68 -9.300692 3 C s 101 5.589168 4 O s
73 4.228264 3 C px 10 -2.870603 1 C s
102 -2.689913 4 O px 14 -2.546856 1 C s
120 1.880456 5 H s 15 1.807546 1 C px
Vector 42 Occ=0.000000D+00 E= 1.951812D-01
MO Center= -5.8D-01, -4.0D-02, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.133189 6 H s 139 -1.133728 7 H s
128 -0.770004 6 H s 138 0.769890 7 H s
74 -0.587066 3 C py 12 -0.566056 1 C py
45 0.522174 2 O py 75 -0.519871 3 C pz
103 0.507953 4 O py 13 -0.501788 1 C pz
Vector 43 Occ=0.000000D+00 E= 2.374088D-01
MO Center= -1.4D+00, 4.0D-02, -4.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.470607 1 C s 68 -3.285605 3 C s
10 2.659539 1 C s 129 -2.439384 6 H s
139 -2.444631 7 H s 17 -2.388291 1 C pz
119 2.347880 5 H s 16 2.123168 1 C py
72 -2.045592 3 C s 140 -1.527717 7 H s
Vector 44 Occ=0.000000D+00 E= 2.394713D-01
MO Center= -1.5D+00, -3.8D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.828978 1 C py 17 1.629373 1 C pz
129 1.618265 6 H s 139 -1.610642 7 H s
130 1.453551 6 H s 140 -1.447900 7 H s
128 -0.709502 6 H s 138 0.707580 7 H s
70 0.487875 3 C py 71 0.432186 3 C pz
Vector 45 Occ=0.000000D+00 E= 2.933847D-01
MO Center= -1.1D+00, -2.0D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.858976 1 C s 14 6.524249 1 C s
68 -4.338721 3 C s 6 -3.950346 1 C s
11 3.180588 1 C px 129 -2.710112 6 H s
139 -2.710023 7 H s 120 -2.693394 5 H s
69 2.549205 3 C px 97 -2.254740 4 O s
Vector 46 Occ=0.000000D+00 E= 3.206232D-01
MO Center= -1.0D+00, -1.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.505107 3 C s 43 -5.043161 2 O s
72 4.222509 3 C s 14 -2.501198 1 C s
64 -2.417869 3 C s 120 2.079421 5 H s
46 1.914797 2 O pz 69 -1.915735 3 C px
10 1.836339 1 C s 13 1.812256 1 C pz
Vector 47 Occ=0.000000D+00 E= 3.372478D-01
MO Center= -3.3D-01, 6.6D-02, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.533723 6 H s 140 -2.535317 7 H s
12 -1.841912 1 C py 129 -1.735368 6 H s
139 1.737583 7 H s 13 -1.631147 1 C pz
16 1.295974 1 C py 70 1.263382 3 C py
17 1.148458 1 C pz 71 1.119007 3 C pz
Vector 48 Occ=0.000000D+00 E= 3.398329D-01
MO Center= -2.1D+00, -4.5D-02, 5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.882913 1 C s 6 -4.617962 1 C s
14 -3.179691 1 C s 24 -2.747914 1 C dxx
129 -2.562904 6 H s 139 -2.561759 7 H s
68 2.315224 3 C s 29 -2.297264 1 C dzz
27 -2.267534 1 C dyy 11 -1.956133 1 C px
Vector 49 Occ=0.000000D+00 E= 3.584050D-01
MO Center= -1.3D+00, -5.0D-01, 5.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.101624 1 C s 119 -4.347707 5 H s
14 3.820774 1 C s 43 -2.918319 2 O s
120 2.300148 5 H s 13 2.119577 1 C pz
12 -1.880768 1 C py 130 -1.884120 6 H s
140 -1.885407 7 H s 71 1.515315 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.747177D-01
MO Center= -6.7D-01, 2.1D-02, -2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.486846 1 C py 129 2.328001 6 H s
139 -2.327966 7 H s 13 2.206242 1 C pz
130 -1.825567 6 H s 140 1.824572 7 H s
70 1.407126 3 C py 71 1.248353 3 C pz
128 0.896600 6 H s 138 -0.896235 7 H s
Vector 51 Occ=0.000000D+00 E= 3.901320D-01
MO Center= -5.3D-01, -1.6D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.860627 3 C s 14 10.048103 1 C s
43 -9.178242 2 O s 64 -5.501705 3 C s
101 -4.603422 4 O s 10 3.867151 1 C s
82 -3.079894 3 C dxx 87 -2.730852 3 C dzz
85 -2.670632 3 C dyy 129 -2.420444 6 H s
Vector 52 Occ=0.000000D+00 E= 4.218441D-01
MO Center= 6.2D-01, 4.6D-02, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.429995 3 C s 14 -10.353230 1 C s
101 -9.929488 4 O s 72 7.713452 3 C s
64 -4.968085 3 C s 69 4.137569 3 C px
97 -3.991740 4 O s 10 -3.675111 1 C s
71 -2.736069 3 C pz 85 -2.594183 3 C dyy
Vector 53 Occ=0.000000D+00 E= 4.411616D-01
MO Center= 3.8D-01, -1.4D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.661685 2 O s 101 -6.952853 4 O s
71 -6.522481 3 C pz 70 5.780561 3 C py
97 -5.103330 4 O s 68 -4.835290 3 C s
69 4.784375 3 C px 39 4.678035 2 O s
44 4.641538 2 O px 10 3.791906 1 C s
Vector 54 Occ=0.000000D+00 E= 4.773728D-01
MO Center= -3.8D-01, 3.2D-02, -3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.909036 1 C py 13 0.804771 1 C pz
83 0.682246 3 C dxy 84 0.605184 3 C dxz
45 -0.586753 2 O py 46 -0.520603 2 O pz
129 0.441229 6 H s 139 -0.441776 7 H s
85 -0.402764 3 C dyy 87 0.402589 3 C dzz
Vector 55 Occ=0.000000D+00 E= 4.993700D-01
MO Center= -2.9D-01, -3.1D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.663675 1 C s 43 -9.483854 2 O s
6 -4.771220 1 C s 44 3.303716 2 O px
11 3.183521 1 C px 27 -2.580073 1 C dyy
29 -2.582712 1 C dzz 69 -2.374204 3 C px
24 -2.357501 1 C dxx 68 2.280883 3 C s
Vector 56 Occ=0.000000D+00 E= 5.529310D-01
MO Center= -2.7D-01, -1.4D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.181344 3 C s 43 6.631459 2 O s
69 5.250000 3 C px 39 5.198039 2 O s
71 -3.210952 3 C pz 70 2.846096 3 C py
14 -2.728398 1 C s 101 -2.472126 4 O s
97 -2.081950 4 O s 13 -1.688725 1 C pz
Vector 57 Occ=0.000000D+00 E= 6.270258D-01
MO Center= -1.7D+00, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.761931 7 H pz 135 0.735201 6 H py
125 -0.450985 5 H py 126 -0.399921 5 H pz
83 -0.334720 3 C dxy 84 -0.294296 3 C dxz
99 0.269785 4 O py 136 -0.268025 6 H pz
100 0.238890 4 O pz 145 -0.178156 7 H py
Vector 58 Occ=0.000000D+00 E= 6.411159D-01
MO Center= 4.4D-01, 1.2D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.115524 3 C s 43 -5.524294 2 O s
101 3.742422 4 O s 69 -3.713796 3 C px
39 -3.628338 2 O s 71 3.564628 3 C pz
70 -3.159319 3 C py 14 2.111544 1 C s
10 -1.864501 1 C s 40 -1.717449 2 O px
Vector 59 Occ=0.000000D+00 E= 6.593597D-01
MO Center= 4.3D-01, 8.2D-02, -9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.630779 4 O s 64 -5.196804 3 C s
14 -4.728994 1 C s 101 3.967813 4 O s
82 -3.579432 3 C dxx 43 -3.339487 2 O s
39 3.032532 2 O s 100 2.774305 4 O pz
69 -2.715050 3 C px 84 2.623719 3 C dxz
Vector 60 Occ=0.000000D+00 E= 6.689487D-01
MO Center= 4.5D-02, -4.2D-02, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.026451 3 C dxy 85 0.978812 3 C dyy
87 -0.976433 3 C dzz 84 0.906727 3 C dxz
99 -0.844449 4 O py 100 -0.750508 4 O pz
128 -0.719106 6 H s 138 0.719272 7 H s
27 -0.549718 1 C dyy 29 0.550126 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.631177D-01
MO Center= -2.2D-01, -2.3D-02, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.100746 1 C py 13 0.975779 1 C pz
128 0.909663 6 H s 138 -0.909520 7 H s
99 -0.880115 4 O py 41 0.849160 2 O py
45 -0.811477 2 O py 100 -0.780596 4 O pz
42 0.753132 2 O pz 46 -0.719527 2 O pz
Vector 62 Occ=0.000000D+00 E= 7.713116D-01
MO Center= -1.7D-01, -8.9D-03, 9.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.539079 2 O s 97 4.369547 4 O s
68 -3.298735 3 C s 72 2.532538 3 C s
64 -2.270152 3 C s 98 -2.273805 4 O px
86 1.955597 3 C dyz 73 -1.743808 3 C px
87 -1.537724 3 C dzz 43 -1.379212 2 O s
Vector 63 Occ=0.000000D+00 E= 7.942943D-01
MO Center= 4.6D-01, -1.7D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.822957 2 O s 68 -5.673030 3 C s
14 -4.025269 1 C s 101 4.032875 4 O s
39 -3.973257 2 O s 97 -3.281379 4 O s
72 -2.699296 3 C s 10 -2.198426 1 C s
35 1.868318 2 O s 93 1.686675 4 O s
Vector 64 Occ=0.000000D+00 E= 7.951367D-01
MO Center= -5.4D-02, 2.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.301423 4 O py 100 1.154546 4 O pz
103 -0.940530 4 O py 12 0.912381 1 C py
25 0.897020 1 C dxy 104 -0.833265 4 O pz
13 0.807637 1 C pz 26 0.794931 1 C dxz
74 0.629190 3 C py 134 0.614273 6 H px
Vector 65 Occ=0.000000D+00 E= 8.436132D-01
MO Center= 1.3D-01, 1.8D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.010617 3 C s 101 -2.085730 4 O s
40 -1.970883 2 O px 11 -1.547445 1 C px
10 -1.499262 1 C s 14 -1.501018 1 C s
39 -1.492374 2 O s 118 1.495612 5 H s
72 1.471433 3 C s 100 -1.378143 4 O pz
Vector 66 Occ=0.000000D+00 E= 8.506746D-01
MO Center= 5.3D-01, 1.5D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.161788 3 C s 43 -4.482649 2 O s
68 3.802054 3 C s 10 3.753634 1 C s
14 -3.247508 1 C s 73 -2.825797 3 C px
40 2.504346 2 O px 98 -2.131372 4 O px
64 -1.984816 3 C s 11 1.706375 1 C px
Vector 67 Occ=0.000000D+00 E= 8.743323D-01
MO Center= 1.5D-01, 4.8D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.393421 4 O s 10 -2.958334 1 C s
39 2.738199 2 O s 97 -2.405574 4 O s
40 -2.381616 2 O px 43 -1.978076 2 O s
72 -1.632924 3 C s 11 -1.306709 1 C px
69 -1.119612 3 C px 93 0.801967 4 O s
Vector 68 Occ=0.000000D+00 E= 8.860434D-01
MO Center= -4.2D-01, -3.4D-01, 3.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.785316 6 H s 140 -1.785012 7 H s
12 -1.535627 1 C py 128 -1.457997 6 H s
138 1.457659 7 H s 13 -1.361793 1 C pz
16 1.277678 1 C py 41 1.266462 2 O py
17 1.133272 1 C pz 42 1.123477 2 O pz
Vector 69 Occ=0.000000D+00 E= 8.918883D-01
MO Center= -9.9D-01, -1.9D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.271497 1 C s 68 -3.635657 3 C s
97 -2.486781 4 O s 14 2.291894 1 C s
118 2.080323 5 H s 64 1.932237 3 C s
43 -1.628009 2 O s 29 -1.485673 1 C dzz
6 -1.407173 1 C s 11 1.374746 1 C px
Vector 70 Occ=0.000000D+00 E= 9.198491D-01
MO Center= -9.6D-01, -1.2D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.403456 4 O s 68 -3.836830 3 C s
10 2.809486 1 C s 14 2.756889 1 C s
72 -2.431948 3 C s 13 2.409159 1 C pz
64 -2.185707 3 C s 12 -2.135606 1 C py
69 -1.803444 3 C px 118 -1.778561 5 H s
Vector 71 Occ=0.000000D+00 E= 9.366907D-01
MO Center= -4.2D-01, -9.9D-02, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.530185 6 H s 138 1.530290 7 H s
25 1.495021 1 C dxy 26 1.326014 1 C dxz
12 -1.090882 1 C py 13 -0.967214 1 C pz
41 -0.932537 2 O py 42 -0.827381 2 O pz
27 -0.694527 1 C dyy 29 0.693593 1 C dzz
Vector 72 Occ=0.000000D+00 E= 9.876805D-01
MO Center= -1.5D+00, -2.0D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.733461 1 C s 14 5.875208 1 C s
97 -5.044323 4 O s 11 4.777002 1 C px
43 -3.086185 2 O s 39 -2.660939 2 O s
101 -2.053594 4 O s 44 2.012898 2 O px
6 -1.952843 1 C s 69 1.804588 3 C px
Vector 73 Occ=0.000000D+00 E= 1.075139D+00
MO Center= -1.3D+00, -4.2D-01, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.455299 1 C dzz 27 1.444237 1 C dyy
12 -1.302689 1 C py 125 1.271814 5 H py
25 1.200102 1 C dxy 13 -1.168535 1 C pz
126 1.124770 5 H pz 26 1.062417 1 C dxz
129 -0.912192 6 H s 139 0.900608 7 H s
Vector 74 Occ=0.000000D+00 E= 1.077605D+00
MO Center= -8.3D-01, -1.4D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.206510 3 C s 10 -4.932939 1 C s
64 -2.795093 3 C s 13 2.538295 1 C pz
39 -2.502888 2 O s 6 2.377266 1 C s
87 -2.309766 3 C dzz 12 -2.256724 1 C py
85 -2.191346 3 C dyy 40 2.167144 2 O px
Vector 75 Occ=0.000000D+00 E= 1.143487D+00
MO Center= -1.3D+00, -1.5D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.947383 4 O s 69 -3.989282 3 C px
39 -3.893694 2 O s 43 -3.871543 2 O s
71 3.619267 3 C pz 101 3.436153 4 O s
28 -3.390476 1 C dyz 70 -3.207664 3 C py
10 -1.800712 1 C s 118 -1.564068 5 H s
Vector 76 Occ=0.000000D+00 E= 1.179674D+00
MO Center= 4.9D-01, 2.5D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.784901 3 C s 39 13.189030 2 O s
101 -10.542183 4 O s 97 -8.994697 4 O s
69 7.283980 3 C px 71 -7.175550 3 C pz
64 -6.952925 3 C s 70 6.359344 3 C py
87 -5.161837 3 C dzz 85 -4.992087 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.197132D+00
MO Center= -1.7D+00, -2.2D-02, 2.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.501215 6 H s 138 -3.501559 7 H s
12 3.124529 1 C py 13 2.769044 1 C pz
129 2.342327 6 H s 139 -2.342796 7 H s
145 2.142499 7 H py 136 2.092935 6 H pz
8 1.630755 1 C py 27 1.489668 1 C dyy
Vector 78 Occ=0.000000D+00 E= 1.218735D+00
MO Center= -6.1D-01, -1.2D-01, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.774720 1 C s 43 -6.937628 2 O s
97 5.678486 4 O s 39 -5.300762 2 O s
6 -4.966524 1 C s 68 4.773412 3 C s
118 4.081179 5 H s 69 -3.736539 3 C px
29 -3.573378 1 C dzz 27 -3.459404 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.247032D+00
MO Center= -1.5D+00, -6.4D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.844182 1 C s 6 -7.712734 1 C s
27 -6.111339 1 C dyy 29 -5.978281 1 C dzz
24 -5.012468 1 C dxx 43 -3.333843 2 O s
128 3.001221 6 H s 138 3.001080 7 H s
119 -2.763548 5 H s 68 -1.885838 3 C s
Vector 80 Occ=0.000000D+00 E= 1.284264D+00
MO Center= 4.3D-01, -1.7D-02, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.460341 3 C s 97 14.282102 4 O s
43 -11.835175 2 O s 64 -8.263816 3 C s
39 -7.566950 2 O s 69 -7.449595 3 C px
71 7.421567 3 C pz 70 -6.577342 3 C py
82 -5.790898 3 C dxx 87 -5.599200 3 C dzz
Vector 81 Occ=0.000000D+00 E= 1.312909D+00
MO Center= 9.9D-01, 5.3D-01, -5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.041962 4 O dxy 113 0.923532 4 O dxz
25 -0.702881 1 C dxy 26 -0.622769 1 C dxz
12 -0.587678 1 C py 13 -0.521018 1 C pz
114 -0.513707 4 O dyy 116 0.513865 4 O dzz
83 -0.498660 3 C dxy 128 -0.493747 6 H s
Vector 82 Occ=0.000000D+00 E= 1.331485D+00
MO Center= -1.6D+00, -1.3D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.597395 1 C s 6 4.517544 1 C s
68 -3.515769 3 C s 128 -3.092095 6 H s
138 -3.092893 7 H s 72 -2.792707 3 C s
11 -2.699018 1 C px 129 -2.458637 6 H s
139 -2.458534 7 H s 27 2.301598 1 C dyy
Vector 83 Occ=0.000000D+00 E= 1.403511D+00
MO Center= 4.2D-01, 3.8D-01, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.412757 2 O s 6 -2.788609 1 C s
14 -2.710609 1 C s 68 -2.370756 3 C s
43 2.187456 2 O s 24 -2.172928 1 C dxx
118 2.013173 5 H s 29 -1.948696 1 C dzz
27 -1.926058 1 C dyy 97 -1.820640 4 O s
Vector 84 Occ=0.000000D+00 E= 1.634723D+00
MO Center= -1.2D-01, -1.8D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.653534 1 C dxy 26 1.461943 1 C dxz
41 -0.957252 2 O py 42 -0.844031 2 O pz
56 -0.792337 2 O dyy 58 0.793969 2 O dzz
54 0.652144 2 O dxy 55 0.575261 2 O dxz
134 0.566892 6 H px 144 -0.567277 7 H px
Vector 85 Occ=0.000000D+00 E= 1.644767D+00
MO Center= -1.6D-01, -2.2D-01, 2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.339508 2 O s 68 3.139522 3 C s
57 -1.614376 2 O dyz 24 -1.589851 1 C dxx
6 -1.556595 1 C s 64 -1.467682 3 C s
40 -1.297621 2 O px 42 -1.298840 2 O pz
41 1.147719 2 O py 26 1.063383 1 C dxz
Vector 86 Occ=0.000000D+00 E= 1.677899D+00
MO Center= 1.8D-01, -1.5D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.348993 2 O dxy 25 1.331298 1 C dxy
55 1.195864 2 O dxz 26 1.180145 1 C dxz
128 -0.859255 6 H s 138 0.859055 7 H s
114 -0.484866 4 O dyy 116 0.484683 4 O dzz
145 -0.382211 7 H py 27 -0.370266 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.793714D+00
MO Center= -1.1D-01, -2.6D-01, 2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.490526 2 O s 43 1.978522 2 O s
6 -1.962074 1 C s 40 -1.884361 2 O px
24 -1.570570 1 C dxx 97 -1.448969 4 O s
35 -1.294270 2 O s 11 -1.230104 1 C px
72 -1.168979 3 C s 56 -1.115438 2 O dyy
Vector 88 Occ=0.000000D+00 E= 2.045906D+00
MO Center= 4.7D-01, 5.7D-03, -6.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.712000 2 O s 97 11.295535 4 O s
64 -10.104723 3 C s 84 8.902493 3 C dxz
86 8.061578 3 C dyz 83 -7.890331 3 C dxy
87 -6.463587 3 C dzz 82 -6.408374 3 C dxx
85 -5.488114 3 C dyy 42 -3.609837 2 O pz
Vector 89 Occ=0.000000D+00 E= 2.094780D+00
MO Center= 6.2D-01, 1.9D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.326226 3 C dxy 84 2.063655 3 C dxz
85 1.952338 3 C dyy 87 -1.954470 3 C dzz
99 -1.637295 4 O py 100 -1.450534 4 O pz
41 1.332787 2 O py 42 1.180589 2 O pz
112 1.004709 4 O dxy 113 0.890263 4 O dxz
Vector 90 Occ=0.000000D+00 E= 2.141934D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.043388 3 C s 39 -2.975941 2 O s
82 2.291071 3 C dxx 43 -2.257857 2 O s
86 2.033073 3 C dyz 87 -1.569753 3 C dzz
42 1.465296 2 O pz 98 -1.423501 4 O px
100 -1.350109 4 O pz 115 1.339767 4 O dyz
Vector 91 Occ=0.000000D+00 E= 2.225257D+00
MO Center= 8.9D-02, -2.0D-01, 2.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.288651 2 O s 68 -2.681975 3 C s
40 2.508487 2 O px 82 2.336529 3 C dxx
84 -2.325300 3 C dxz 10 2.141150 1 C s
83 2.060445 3 C dxy 69 2.043890 3 C px
71 -1.825817 3 C pz 97 -1.774717 4 O s
Vector 92 Occ=0.000000D+00 E= 2.313162D+00
MO Center= -1.2D+00, -3.0D-02, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.399504 6 H s 138 -2.399049 7 H s
12 1.273866 1 C py 13 1.130254 1 C pz
127 -0.996551 6 H s 137 0.996402 7 H s
145 0.778161 7 H py 136 0.771597 6 H pz
16 -0.674679 1 C py 41 -0.658372 2 O py
Vector 93 Occ=0.000000D+00 E= 2.399707D+00
MO Center= 1.2D+00, 5.6D-01, -6.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.135055 4 O s 39 -8.923678 2 O s
101 6.227788 4 O s 69 -6.051329 3 C px
71 5.740065 3 C pz 43 -5.182788 2 O s
70 -5.087181 3 C py 98 -2.970727 4 O px
100 2.711022 4 O pz 68 -2.534113 3 C s
Vector 94 Occ=0.000000D+00 E= 2.468304D+00
MO Center= -6.7D-01, -8.7D-02, 9.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.125643 4 O s 14 -2.296704 1 C s
82 -2.189158 3 C dxx 118 2.172879 5 H s
43 2.110352 2 O s 68 -2.047420 3 C s
84 2.025274 3 C dxz 64 -1.933432 3 C s
10 -1.818969 1 C s 83 -1.794786 3 C dxy
Vector 95 Occ=0.000000D+00 E= 2.519529D+00
MO Center= 4.2D-01, 1.3D-01, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.476808 3 C py 67 1.307726 3 C pz
128 -1.068380 6 H s 138 1.067515 7 H s
62 -0.907761 3 C py 70 -0.845213 3 C py
63 -0.804084 3 C pz 12 -0.750619 1 C py
71 -0.749233 3 C pz 13 -0.665076 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.545463D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.301767 5 H s 97 2.928433 4 O s
64 -2.619593 3 C s 84 2.083635 3 C dxz
6 -1.939479 1 C s 39 1.840454 2 O s
83 -1.846276 3 C dxy 82 -1.712229 3 C dxx
86 1.679381 3 C dyz 87 -1.568868 3 C dzz
Vector 97 Occ=0.000000D+00 E= 2.709776D+00
MO Center= -4.5D-01, -4.6D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.834900 2 O s 43 -3.709865 2 O s
10 2.471381 1 C s 97 2.125934 4 O s
58 -2.096876 2 O dzz 56 -2.048514 2 O dyy
53 -2.030230 2 O dxx 14 1.689421 1 C s
68 1.475866 3 C s 11 1.180496 1 C px
Vector 98 Occ=0.000000D+00 E= 2.753045D+00
MO Center= -5.6D-01, 1.9D-02, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.426989 2 O s 14 3.962817 1 C s
6 -3.791525 1 C s 118 3.695852 5 H s
128 3.224513 6 H s 138 3.224432 7 H s
97 3.202451 4 O s 27 -1.986883 1 C dyy
29 -1.989595 1 C dzz 24 -1.974014 1 C dxx
Vector 99 Occ=0.000000D+00 E= 2.813400D+00
MO Center= 5.3D-01, 3.8D-01, -4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.809256 4 O s 39 -5.090871 2 O s
14 -2.308707 1 C s 116 -2.285273 4 O dzz
114 -2.251520 4 O dyy 93 -2.126466 4 O s
111 -2.129340 4 O dxx 69 -2.076939 3 C px
71 1.929638 3 C pz 128 -1.840958 6 H s
Vector 100 Occ=0.000000D+00 E= 2.820024D+00
MO Center= 1.6D-01, 6.3D-02, -7.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.040532 3 C dxy 128 0.979015 6 H s
138 -0.971185 7 H s 78 0.923809 3 C dxz
29 -0.487594 1 C dzz 27 0.484350 1 C dyy
79 -0.479983 3 C dyy 81 0.479545 3 C dzz
12 0.433278 1 C py 8 0.411268 1 C py
Vector 101 Occ=0.000000D+00 E= 2.904148D+00
MO Center= -1.4D+00, -1.6D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.959493 6 H s 138 -1.959952 7 H s
25 -1.047115 1 C dxy 12 1.023282 1 C py
26 -0.927860 1 C dxz 13 0.906925 1 C pz
19 0.805360 1 C dxy 27 0.733685 1 C dyy
29 -0.733660 1 C dzz 20 0.713671 1 C dxz
Vector 102 Occ=0.000000D+00 E= 2.922219D+00
MO Center= -8.7D-01, -1.5D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.902701 4 O s 128 2.522840 6 H s
138 2.522373 7 H s 6 -1.572352 1 C s
28 -1.296111 1 C dyz 27 -1.015000 1 C dyy
40 -1.009094 2 O px 10 -0.962939 1 C s
26 -0.876263 1 C dxz 29 -0.858873 1 C dzz
Vector 103 Occ=0.000000D+00 E= 2.963508D+00
MO Center= -3.4D-01, -1.7D-02, 1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.151537 4 O s 39 -3.578082 2 O s
118 -3.241211 5 H s 69 -2.060820 3 C px
6 2.037829 1 C s 128 -2.024330 6 H s
138 -2.024788 7 H s 10 1.957294 1 C s
43 -1.945075 2 O s 71 1.931040 3 C pz
Vector 104 Occ=0.000000D+00 E= 3.075824D+00
MO Center= -2.2D-01, -4.5D-04, 5.9D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.949923 1 C dxy 26 0.842627 1 C dxz
19 -0.739609 1 C dxy 79 0.721378 3 C dyy
81 -0.721326 3 C dzz 20 -0.655635 1 C dxz
83 0.452366 3 C dxy 54 0.410475 2 O dxy
84 0.400769 3 C dxz 128 0.401770 6 H s
Vector 105 Occ=0.000000D+00 E= 3.089915D+00
MO Center= -6.4D-01, -9.8D-02, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.004212 1 C s 39 -1.933426 2 O s
11 1.776259 1 C px 40 1.469118 2 O px
97 -1.471474 4 O s 118 1.133416 5 H s
69 1.021385 3 C px 14 1.011858 1 C s
7 0.968953 1 C px 68 -0.849939 3 C s
Vector 106 Occ=0.000000D+00 E= 3.148013D+00
MO Center= -7.3D-01, -1.3D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.166952 1 C s 97 -3.981862 4 O s
40 2.691224 2 O px 6 -2.646763 1 C s
69 2.290703 3 C px 11 2.227938 1 C px
71 -2.142370 3 C pz 128 1.930895 6 H s
138 1.930831 7 H s 27 -1.905691 1 C dyy
Vector 107 Occ=0.000000D+00 E= 3.200630D+00
MO Center= -3.0D-01, -3.1D-02, 3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.950547 3 C dxy 25 0.890214 1 C dxy
78 -0.842548 3 C dxz 26 0.788001 1 C dxz
19 -0.613076 1 C dxy 20 -0.543177 1 C dxz
8 -0.526188 1 C py 27 0.521528 1 C dyy
29 -0.521990 1 C dzz 9 -0.465486 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.260219D+00
MO Center= -1.2D+00, -2.6D-01, 2.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.412820 2 O s 68 2.177323 3 C s
10 -1.823836 1 C s 97 -1.814226 4 O s
9 -1.743115 1 C pz 118 1.670781 5 H s
26 1.623908 1 C dxz 8 1.543238 1 C py
64 -1.447331 3 C s 25 -1.438571 1 C dxy
Vector 109 Occ=0.000000D+00 E= 3.291747D+00
MO Center= -4.1D-01, -1.9D-01, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.705424 4 O s 39 -9.455650 2 O s
69 -5.071910 3 C px 71 4.233830 3 C pz
70 -3.752332 3 C py 43 -3.166724 2 O s
101 2.557157 4 O s 64 -1.849221 3 C s
98 -1.824209 4 O px 118 -1.704283 5 H s
Vector 110 Occ=0.000000D+00 E= 3.300196D+00
MO Center= -1.5D+00, -2.4D-01, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.463934 6 H s 138 -3.462665 7 H s
8 2.692800 1 C py 9 2.388042 1 C pz
12 2.036852 1 C py 13 1.808396 1 C pz
145 1.594185 7 H py 136 1.568030 6 H pz
27 1.339366 1 C dyy 29 -1.338919 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.431206D+00
MO Center= -5.6D-01, -1.7D-01, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.702031 2 O s 97 -4.227501 4 O s
69 2.332268 3 C px 71 -2.113193 3 C pz
7 -2.090193 1 C px 43 2.044974 2 O s
70 1.872819 3 C py 101 -1.844697 4 O s
65 1.805598 3 C px 42 -1.538938 2 O pz
Vector 112 Occ=0.000000D+00 E= 3.470635D+00
MO Center= -6.4D-01, -8.2D-02, 9.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.458898 2 O s 97 -6.806543 4 O s
71 -3.190446 3 C pz 68 3.009783 3 C s
118 -2.887995 5 H s 70 2.827539 3 C py
69 2.795829 3 C px 101 -2.562136 4 O s
28 -2.288590 1 C dyz 42 -1.827754 2 O pz
Vector 113 Occ=0.000000D+00 E= 3.555505D+00
MO Center= -1.8D+00, -2.2D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.726277 7 H pz 132 0.702079 6 H py
122 -0.526897 5 H py 146 -0.524868 7 H pz
135 -0.503158 6 H py 123 -0.467093 5 H pz
125 0.398636 5 H py 126 0.353481 5 H pz
133 -0.244213 6 H pz 136 0.211251 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.687835D+00
MO Center= -1.7D+00, -3.3D-04, 4.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.773788 6 H px 141 -0.773784 7 H px
134 -0.605799 6 H px 144 0.605828 7 H px
25 -0.602607 1 C dxy 26 -0.534040 1 C dxz
19 0.495361 1 C dxy 20 0.439126 1 C dxz
8 0.390725 1 C py 12 -0.379964 1 C py
Vector 115 Occ=0.000000D+00 E= 3.720702D+00
MO Center= -5.0D-01, -2.2D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.313997 2 O s 84 2.350854 3 C dxz
83 -2.083512 3 C dxy 86 1.946346 3 C dyz
97 -1.711691 4 O s 68 -1.658882 3 C s
78 -1.154298 3 C dxz 77 1.023066 3 C dxy
69 0.919279 3 C px 71 -0.869312 3 C pz
Vector 116 Occ=0.000000D+00 E= 3.816806D+00
MO Center= -7.5D-01, -1.3D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.884923 2 O s 97 -3.453856 4 O s
68 -2.759067 3 C s 71 -2.192023 3 C pz
69 2.137545 3 C px 70 1.942566 3 C py
43 1.902661 2 O s 84 1.742402 3 C dxz
83 -1.544107 3 C dxy 101 -1.303520 4 O s
Vector 117 Occ=0.000000D+00 E= 3.852973D+00
MO Center= -1.8D+00, -5.1D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.745283 1 C py 122 0.717316 5 H py
125 -0.700315 5 H py 13 0.659613 1 C pz
123 0.635882 5 H pz 126 -0.620561 5 H pz
25 -0.594598 1 C dxy 19 0.529989 1 C dxy
26 -0.526968 1 C dxz 20 0.469571 1 C dxz
Vector 118 Occ=0.000000D+00 E= 3.859918D+00
MO Center= -1.7D+00, 2.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.954785 1 C pz 10 0.945773 1 C s
28 0.950210 1 C dyz 12 -0.845294 1 C py
143 0.829005 7 H pz 146 -0.825733 7 H pz
132 -0.815763 6 H py 135 0.799165 6 H py
43 -0.736604 2 O s 22 -0.593287 1 C dyz
Vector 119 Occ=0.000000D+00 E= 3.931407D+00
MO Center= -1.6D+00, -2.8D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.007976 2 O s 68 -2.857331 3 C s
43 2.713181 2 O s 10 -1.983311 1 C s
97 -1.902417 4 O s 11 -1.740884 1 C px
71 -1.480047 3 C pz 69 1.352123 3 C px
70 1.311709 3 C py 84 1.283022 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.188618D+00
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.262312 1 C s 39 -1.699107 2 O s
6 1.643618 1 C s 27 1.375977 1 C dyy
29 1.347289 1 C dzz 84 -1.022409 3 C dxz
129 -0.962824 6 H s 139 -0.962807 7 H s
119 -0.951727 5 H s 128 -0.936255 6 H s
Vector 121 Occ=0.000000D+00 E= 4.677933D+00
MO Center= 3.6D-01, -1.7D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.024567 2 O py 38 0.907966 2 O pz
41 -0.821335 2 O py 33 -0.809541 2 O py
42 -0.727918 2 O pz 34 -0.717413 2 O pz
95 0.643153 4 O py 96 0.569950 4 O pz
130 -0.557903 6 H s 140 0.557918 7 H s
Vector 122 Occ=0.000000D+00 E= 4.782011D+00
MO Center= -1.6D+00, -4.3D-02, 4.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.082659 1 C py 9 0.959971 1 C pz
128 0.906810 6 H s 138 -0.906793 7 H s
142 0.863310 7 H py 133 0.835050 6 H pz
21 0.675412 1 C dyy 23 -0.675462 1 C dzz
129 -0.508716 6 H s 139 0.508673 7 H s
Vector 123 Occ=0.000000D+00 E= 4.801941D+00
MO Center= 4.2D-01, 2.9D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.087081 4 O px 72 0.970926 3 C s
90 -0.838545 4 O px 96 0.639014 4 O pz
14 -0.614459 1 C s 69 0.585832 3 C px
95 -0.569706 4 O py 73 -0.562772 3 C px
118 0.550290 5 H s 22 0.547117 1 C dyz
Vector 124 Occ=0.000000D+00 E= 4.802915D+00
MO Center= 8.5D-01, 3.3D-01, -3.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.011210 4 O py 96 0.898245 4 O pz
91 -0.783639 4 O py 92 -0.696049 4 O pz
37 -0.607414 2 O py 38 -0.537648 2 O pz
33 0.482822 2 O py 34 0.427402 2 O pz
99 -0.386183 4 O py 100 -0.343315 4 O pz
Vector 125 Occ=0.000000D+00 E= 4.827094D+00
MO Center= -9.3D-01, -1.8D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.755957 2 O s 118 -1.109782 5 H s
9 1.080486 1 C pz 8 -0.958002 1 C py
22 -0.938583 1 C dyz 69 0.717076 3 C px
94 0.669427 4 O px 101 -0.641816 4 O s
20 -0.610576 1 C dxz 97 -0.607247 4 O s
Vector 126 Occ=0.000000D+00 E= 5.007479D+00
MO Center= -2.5D-01, -3.7D-01, 4.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.584127 3 C s 10 1.372327 1 C s
43 -1.366406 2 O s 36 -1.121435 2 O px
72 1.121050 3 C s 64 -0.894767 3 C s
32 0.890196 2 O px 7 -0.818437 1 C px
38 -0.787405 2 O pz 14 -0.751307 1 C s
Vector 127 Occ=0.000000D+00 E= 5.785228D+00
MO Center= 3.4D-01, -1.7D-01, 1.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.478772 3 C s 97 -2.407654 4 O s
68 -1.840299 3 C s 84 -1.686973 3 C dxz
82 1.545609 3 C dxx 87 1.508328 3 C dzz
83 1.495089 3 C dxy 86 -1.485477 3 C dyz
65 -1.456823 3 C px 67 1.420870 3 C pz
Vector 128 Occ=0.000000D+00 E= 6.304545D+00
MO Center= 1.2D+00, 5.4D-01, -6.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.483683 3 C s 97 -7.484671 4 O s
84 -4.737027 3 C dxz 82 4.536181 3 C dxx
87 4.284426 3 C dzz 83 4.198182 3 C dxy
86 -3.989499 3 C dyz 39 -3.920414 2 O s
85 3.801483 3 C dyy 68 -3.729708 3 C s
Vector 129 Occ=0.000000D+00 E= 6.400387D+00
MO Center= 1.3D+00, 6.5D-01, -7.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.130736 4 O dxy 107 1.002036 4 O dxz
108 -0.589084 4 O dyy 110 0.589109 4 O dzz
112 -0.573304 4 O dxy 113 -0.508041 4 O dxz
114 0.299456 4 O dyy 116 -0.299493 4 O dzz
48 -0.264090 2 O dxy 49 -0.234042 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420824D+00
MO Center= 1.3D+00, 6.9D-01, -7.7D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.364562 4 O dyz 115 -0.793423 4 O dyz
10 0.685678 1 C s 107 -0.664395 4 O dxz
105 -0.611745 4 O dxx 106 0.588687 4 O dxy
43 -0.422148 2 O s 97 0.423144 4 O s
39 -0.405894 2 O s 86 0.398222 3 C dyz
Vector 131 Occ=0.000000D+00 E= 6.609329D+00
MO Center= 1.2D-01, -3.5D-01, 3.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.824498 2 O dxy 50 -0.751540 2 O dyy
52 0.751605 2 O dzz 49 0.730428 2 O dxz
54 -0.528697 2 O dxy 56 0.492351 2 O dyy
58 -0.492382 2 O dzz 106 0.480391 4 O dxy
55 -0.468428 2 O dxz 107 0.425645 4 O dxz
Vector 132 Occ=0.000000D+00 E= 6.649329D+00
MO Center= 4.5D-01, -8.2D-02, 9.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.110473 2 O dxy 49 0.984263 2 O dxz
54 -0.769917 2 O dxy 55 -0.682449 2 O dxz
108 -0.524454 4 O dyy 110 0.524397 4 O dzz
106 -0.418103 4 O dxy 107 -0.370639 4 O dxz
114 0.351838 4 O dyy 116 -0.351806 4 O dzz
Vector 133 Occ=0.000000D+00 E= 6.665415D+00
MO Center= 2.6D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.093887 2 O s 51 1.636201 2 O dyz
68 1.339919 3 C s 57 -1.261323 2 O dyz
64 -1.123864 3 C s 42 -1.037641 2 O pz
82 -0.938962 3 C dxx 41 0.919413 2 O py
87 -0.884607 3 C dzz 101 -0.823158 4 O s
Vector 134 Occ=0.000000D+00 E= 6.814221D+00
MO Center= 7.4D-01, 1.7D-01, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.962050 2 O s 43 1.365669 2 O s
82 -1.292923 3 C dxx 71 -1.064298 3 C pz
69 1.034039 3 C px 84 1.007876 3 C dxz
42 -0.975002 2 O pz 70 0.943223 3 C py
101 -0.947792 4 O s 83 -0.893319 3 C dxy
Vector 135 Occ=0.000000D+00 E= 6.949796D+00
MO Center= 7.6D-01, 1.9D-01, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.018454 3 C dxy 84 0.902418 3 C dxz
85 0.880482 3 C dyy 87 -0.880133 3 C dzz
112 0.767210 4 O dxy 106 -0.743499 4 O dxy
99 -0.730371 4 O py 113 0.679854 4 O dxz
107 -0.658896 4 O dxz 100 -0.647078 4 O pz
Vector 136 Occ=0.000000D+00 E= 7.042695D+00
MO Center= 2.7D-01, -2.1D-01, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.948300 2 O s 97 -2.424949 4 O s
40 2.260936 2 O px 101 -1.900182 4 O s
69 1.782489 3 C px 55 -1.713008 2 O dxz
71 -1.678224 3 C pz 54 1.518303 2 O dxy
70 1.487324 3 C py 86 1.404516 3 C dyz
Vector 137 Occ=0.000000D+00 E= 7.089840D+00
MO Center= 2.1D-01, -2.8D-01, 3.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.429919 1 C s 53 -1.070784 2 O dxx
47 1.042856 2 O dxx 97 -0.968561 4 O s
82 -0.904593 3 C dxx 43 0.874086 2 O s
57 -0.796081 2 O dyz 98 0.799225 4 O px
86 -0.735353 3 C dyz 58 0.644561 2 O dzz
Vector 138 Occ=0.000000D+00 E= 7.246339D+00
MO Center= 9.3D-01, 3.4D-01, -3.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.515974 3 C s 68 2.262525 3 C s
97 2.242732 4 O s 43 -1.341611 2 O s
84 -1.281522 3 C dxz 93 -1.277702 4 O s
83 1.135762 3 C dxy 79 -1.092619 3 C dyy
86 -1.072466 3 C dyz 81 -1.015185 3 C dzz
Vector 139 Occ=0.000000D+00 E= 8.543457D+00
MO Center= -1.5D+00, -2.8D-01, 3.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.145902 1 C s 6 6.108625 1 C s
18 -3.194199 1 C dxx 21 -3.193324 1 C dyy
23 -3.193191 1 C dzz 27 -2.799654 1 C dyy
29 -2.805560 1 C dzz 24 -2.753814 1 C dxx
2 -1.809262 1 C s 43 -1.291300 2 O s
Vector 140 Occ=0.000000D+00 E= 8.706319D+00
MO Center= 7.0D-01, 1.4D-01, -1.6D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.946339 3 C s 64 4.010006 3 C s
82 -3.875707 3 C dxx 87 -3.838689 3 C dzz
85 -3.724525 3 C dyy 76 -3.085028 3 C dxx
81 -3.083182 3 C dzz 79 -3.052134 3 C dyy
43 -2.309261 2 O s 101 -1.838971 4 O s
Vector 141 Occ=0.000000D+00 E= 1.741839D+01
MO Center= 6.4D-01, 7.4D-02, -8.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.781348 2 O s 93 5.490602 4 O s
97 4.260742 4 O s 39 3.446601 2 O s
50 -2.403281 2 O dyy 52 -2.400523 2 O dzz
47 -2.379228 2 O dxx 105 -2.293644 4 O dxx
108 -2.304979 4 O dyy 110 -2.301251 4 O dzz
Vector 142 Occ=0.000000D+00 E= 1.757864D+01
MO Center= 7.0D-01, 1.2D-01, -1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.991788 4 O s 39 -7.001770 2 O s
93 5.103688 4 O s 35 -4.917622 2 O s
69 -2.533427 3 C px 71 2.414268 3 C pz
105 -2.405340 4 O dxx 108 -2.397242 4 O dyy
110 -2.399073 4 O dzz 50 2.313240 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.480257D+01
MO Center= -1.4D+00, -2.5D-01, 2.8D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.057708 1 C s 6 5.256616 1 C s
2 -4.348126 1 C s 68 -3.298406 3 C s
24 -2.862304 1 C dxx 27 -2.809713 1 C dyy
29 -2.818815 1 C dzz 18 -2.649061 1 C dxx
21 -2.650427 1 C dyy 23 -2.649982 1 C dzz
Vector 144 Occ=0.000000D+00 E= 3.520086D+01
MO Center= 5.4D-01, 1.1D-01, -1.2D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.817957 3 C s 64 5.066275 3 C s
60 -4.397663 3 C s 43 -3.185746 2 O s
85 -3.137885 3 C dyy 87 -3.060838 3 C dzz
82 -3.023122 3 C dxx 10 2.869500 1 C s
79 -2.678339 3 C dyy 81 -2.658522 3 C dzz
Vector 145 Occ=0.000000D+00 E= 6.719136D+01
MO Center= 5.8D-01, 1.7D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.246257 2 O s 97 3.862091 4 O s
93 3.657568 4 O s 39 3.507368 2 O s
31 -3.285976 2 O s 89 -2.888630 4 O s
30 2.042293 2 O s 53 -1.833179 2 O dxx
50 -1.802673 2 O dyy 52 -1.800940 2 O dzz
Vector 146 Occ=0.000000D+00 E= 6.783538D+01
MO Center= 7.6D-01, 1.7D-01, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.649733 4 O s 39 -7.194882 2 O s
93 3.621321 4 O s 89 -3.321719 4 O s
35 -3.105895 2 O s 31 2.924453 2 O s
69 -2.838545 3 C px 71 2.706459 3 C pz
70 -2.398593 3 C py 114 -2.182813 4 O dyy
center of mass
--------------
x = 0.19411882 y = 0.02693709 z = -0.03038612
moments of inertia (a.u.)
------------------
118.321634245577 -82.473652178587 93.050120178356
-82.473652178587 321.850264082286 52.935953242149
93.050120178356 52.935953242149 309.037343752975
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -0.781010 -0.676026 -0.676026 0.571042
1 0 1 0 -0.081695 -0.089467 -0.089467 0.097239
1 0 0 1 0.092136 0.100945 0.100945 -0.109754
2 2 0 0 -8.464608 -77.854800 -77.854800 147.244992
2 1 1 0 0.951987 -21.572354 -21.572354 44.096696
2 1 0 1 -1.073858 24.338655 24.338655 -49.751169
2 0 2 0 -14.237399 -21.886805 -21.886805 29.536211
2 0 1 1 0.054489 13.421981 13.421981 -26.789473
2 0 0 2 -14.250742 -25.135471 -25.135471 36.020200
Line search:
step= 1.00 grad=-5.8D-02 hess= 3.7D-02 energy= -228.193131 mode=downhill
new step= 0.78 predicted energy= -228.194923
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.48686771 -0.28259830 0.31880112
2 O 8.0000 -0.04567521 -0.51451134 0.58058511
3 C 6.0000 0.69122992 0.14165870 -0.15980574
4 O 8.0000 1.36083983 0.71836213 -0.81053878
5 H 1.0000 -2.00994578 -0.91498251 1.03200819
6 H 1.0000 -1.74565323 -0.58750549 -0.69444949
7 H 1.0000 -1.74579589 0.75984939 0.50009605
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 114.3275576368
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4650527913 0.0803702588 -0.0907113465
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 22.1
Time prior to 1st pass: 22.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.1950527298 -3.43D+02 5.50D-04 1.40D-02 22.8
d= 0,ls=0.0,diis 2 -228.1960666530 -1.01D-03 1.92D-04 1.70D-03 23.4
d= 0,ls=0.0,diis 3 -228.1961699220 -1.03D-04 8.25D-05 5.68D-04 24.0
d= 0,ls=0.0,diis 4 -228.1962066971 -3.68D-05 3.46D-05 2.26D-04 24.6
d= 0,ls=0.0,diis 5 -228.1962269122 -2.02D-05 7.38D-06 6.78D-06 25.3
d= 0,ls=0.0,diis 6 -228.1962275486 -6.36D-07 1.98D-06 3.94D-07 25.9
Total DFT energy = -228.196227548599
One electron energy = -527.918547873096
Coulomb energy = 214.225323961057
Exchange-Corr. energy = -28.830561273351
Nuclear repulsion energy = 114.327557636791
Numeric. integr. density = 29.999996849722
Total iterative time = 3.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.953355D+01
MO Center= -4.6D-02, -5.1D-01, 5.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463259 2 O s
39 0.037525 2 O s
Vector 2 Occ=2.000000D+00 E=-1.951662D+01
MO Center= 1.4D+00, 7.2D-01, -8.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552630 4 O s 89 0.463314 4 O s
97 0.045939 4 O s
Vector 3 Occ=2.000000D+00 E=-1.066326D+01
MO Center= 6.9D-01, 1.4D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564956 3 C s 60 0.453090 3 C s
68 0.091335 3 C s 64 0.032145 3 C s
Vector 4 Occ=2.000000D+00 E=-1.048907D+01
MO Center= -1.5D+00, -2.8D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565205 1 C s 2 0.453297 1 C s
10 0.064949 1 C s 6 0.031153 1 C s
Vector 5 Occ=2.000000D+00 E=-1.482821D+00
MO Center= 8.6D-01, 3.1D-01, -3.5D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.403334 4 O s 64 0.309583 3 C s
35 0.247080 2 O s 97 0.190884 4 O s
68 0.159768 3 C s 89 -0.140390 4 O s
60 -0.123143 3 C s 88 -0.091854 4 O s
59 -0.084737 3 C s 31 -0.082094 2 O s
Vector 6 Occ=2.000000D+00 E=-1.444735D+00
MO Center= 3.1D-01, -1.1D-01, 1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.458120 2 O s 93 -0.271761 4 O s
39 0.238038 2 O s 97 -0.183252 4 O s
31 -0.150797 2 O s 30 -0.097562 2 O s
61 -0.093175 3 C px 89 0.092074 4 O s
65 -0.090946 3 C px 63 0.087954 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.025449D+00
MO Center= -7.2D-01, -3.6D-01, 4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364157 1 C s 36 -0.244709 2 O px
64 -0.238326 3 C s 32 -0.164667 2 O px
40 -0.139271 2 O px 2 -0.131514 1 C s
10 0.124892 1 C s 97 0.111742 4 O s
1 -0.087857 1 C s 67 -0.075847 3 C pz
Vector 8 Occ=2.000000D+00 E=-8.666183D-01
MO Center= -4.3D-01, -1.8D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.330142 3 C s 39 -0.285220 2 O s
35 -0.272346 2 O s 6 0.237177 1 C s
97 -0.221451 4 O s 93 -0.158676 4 O s
38 -0.156433 2 O pz 37 0.138632 2 O py
34 -0.113028 2 O pz 33 0.100166 2 O py
Vector 9 Occ=2.000000D+00 E=-8.210960D-01
MO Center= 4.9D-01, 6.9D-02, -7.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.187352 2 O py 66 0.186412 3 C py
95 0.176285 4 O py 38 0.166035 2 O pz
67 0.165191 3 C pz 96 0.156241 4 O pz
41 0.146253 2 O py 62 0.132977 3 C py
42 0.129614 2 O pz 99 0.128000 4 O py
Vector 10 Occ=2.000000D+00 E=-8.186184D-01
MO Center= 1.2D+00, 6.0D-01, -6.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.314168 4 O s 93 0.295663 4 O s
96 -0.229085 4 O pz 95 0.203032 4 O py
64 -0.186722 3 C s 65 -0.181982 3 C px
92 -0.166677 4 O pz 91 0.147721 4 O py
61 -0.135848 3 C px 100 -0.129249 4 O pz
Vector 11 Occ=2.000000D+00 E=-8.155273D-01
MO Center= 5.0D-02, 5.2D-02, -5.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.228951 4 O px 6 0.189510 1 C s
36 0.186591 2 O px 90 0.158692 4 O px
98 0.153249 4 O px 40 0.139757 2 O px
7 -0.130162 1 C px 67 0.129749 3 C pz
65 0.125707 3 C px 32 0.123172 2 O px
Vector 12 Occ=2.000000D+00 E=-7.164436D-01
MO Center= -1.2D-01, 8.9D-02, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.204022 4 O py 96 0.180765 4 O pz
37 -0.157009 2 O py 8 -0.149978 1 C py
99 0.143942 4 O py 38 -0.139100 2 O pz
91 0.138811 4 O py 9 -0.132897 1 C pz
100 0.127533 4 O pz 92 0.122987 4 O pz
Vector 13 Occ=2.000000D+00 E=-7.143795D-01
MO Center= 3.3D-01, 4.6D-02, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.247253 4 O px 36 -0.180706 2 O px
98 0.176315 4 O px 90 0.168362 4 O px
7 0.145015 1 C px 38 -0.138305 2 O pz
40 -0.135921 2 O px 96 0.135232 4 O pz
37 0.122512 2 O py 95 -0.119773 4 O py
Vector 14 Occ=2.000000D+00 E=-6.491071D-01
MO Center= -1.4D+00, -4.1D-01, 4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238453 5 H s 9 0.216383 1 C pz
8 -0.191742 1 C py 117 0.159767 5 H s
5 0.156062 1 C pz 39 -0.148412 2 O s
4 -0.138291 1 C py 13 0.135854 1 C pz
38 -0.121043 2 O pz 12 -0.120384 1 C py
Vector 15 Occ=2.000000D+00 E=-6.282725D-01
MO Center= -7.5D-01, -1.2D-01, 1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.208696 2 O py 38 0.184934 2 O pz
41 0.174289 2 O py 8 -0.171534 1 C py
128 0.170262 6 H s 138 -0.170320 7 H s
42 0.154450 2 O pz 9 -0.151987 1 C pz
33 0.141451 2 O py 34 0.125345 2 O pz
Vector 16 Occ=0.000000D+00 E=-2.934970D-01
MO Center= 5.4D-01, 1.4D-01, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.437211 3 C px 65 0.322633 3 C px
98 -0.252132 4 O px 10 0.222288 1 C s
71 0.214952 3 C pz 94 -0.213607 4 O px
67 0.201642 3 C pz 61 0.197652 3 C px
39 -0.194616 2 O s 11 0.192823 1 C px
Vector 17 Occ=0.000000D+00 E=-2.610867D-01
MO Center= 6.7D-01, 1.9D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.455496 3 C py 71 0.403659 3 C pz
66 0.327083 3 C py 67 0.289855 3 C pz
99 -0.256901 4 O py 100 -0.227662 4 O pz
95 -0.210832 4 O py 41 -0.205921 2 O py
62 0.201217 3 C py 96 -0.186840 4 O pz
Vector 18 Occ=0.000000D+00 E=-2.487687D-01
MO Center= 1.4D-01, 5.7D-02, -6.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.507365 3 C s 39 0.491292 2 O s
72 -0.469132 3 C s 97 0.293777 4 O s
11 -0.266578 1 C px 35 0.241844 2 O s
15 -0.211567 1 C px 120 -0.177822 5 H s
64 -0.160879 3 C s 93 0.154272 4 O s
Vector 19 Occ=0.000000D+00 E=-1.590201D-01
MO Center= -1.9D+00, 1.2D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.725252 1 C s 10 1.158612 1 C s
130 -0.787425 6 H s 140 -0.787381 7 H s
72 -0.691726 3 C s 43 -0.432843 2 O s
129 -0.388096 6 H s 139 -0.388100 7 H s
39 -0.375317 2 O s 11 0.373297 1 C px
Vector 20 Occ=0.000000D+00 E=-1.311927D-01
MO Center= -6.3D-01, -6.2D-01, 7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.310436 3 C s 120 -0.961716 5 H s
14 0.885369 1 C s 68 0.778646 3 C s
15 -0.706071 1 C px 11 -0.512931 1 C px
119 -0.421424 5 H s 101 -0.418800 4 O s
130 -0.414013 6 H s 140 -0.414550 7 H s
Vector 21 Occ=0.000000D+00 E=-1.218266D-01
MO Center= -7.9D-01, 2.3D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.348885 6 H s 140 -1.348836 7 H s
74 -0.365340 3 C py 75 -0.323895 3 C pz
16 0.241841 1 C py 129 0.220465 6 H s
139 -0.220333 7 H s 17 0.214415 1 C pz
12 0.160726 1 C py 13 0.142525 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.158882D-01
MO Center= -2.9D-01, -3.9D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.095088 5 H s 72 0.694600 3 C s
130 -0.647171 6 H s 140 -0.646999 7 H s
68 0.595795 3 C s 75 0.528438 3 C pz
74 -0.468472 3 C py 73 0.317563 3 C px
11 -0.287392 1 C px 43 -0.282631 2 O s
Vector 23 Occ=0.000000D+00 E=-9.632067D-02
MO Center= -1.3D+00, -3.6D-01, 4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.206138 5 H s 17 -1.718145 1 C pz
130 -1.567284 6 H s 140 -1.568275 7 H s
16 1.523800 1 C py 72 -1.241568 3 C s
14 1.213837 1 C s 119 1.209857 5 H s
10 1.083954 1 C s 129 -0.755326 6 H s
Vector 24 Occ=0.000000D+00 E=-7.949633D-02
MO Center= -7.8D-01, -1.7D-02, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.897353 6 H s 140 -2.896680 7 H s
16 1.319692 1 C py 17 1.170685 1 C pz
129 1.092371 6 H s 139 -1.091859 7 H s
74 0.731109 3 C py 75 0.648834 3 C pz
12 0.422292 1 C py 13 0.374644 1 C pz
Vector 25 Occ=0.000000D+00 E=-7.395775D-02
MO Center= 1.1D+00, 7.5D-01, -8.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.343435 4 O s 73 -1.333341 3 C px
15 -1.049409 1 C px 75 0.953200 3 C pz
74 -0.845555 3 C py 39 -0.731870 2 O s
130 -0.672355 6 H s 140 -0.671126 7 H s
68 -0.538645 3 C s 71 0.528010 3 C pz
Vector 26 Occ=0.000000D+00 E=-6.610313D-02
MO Center= -9.4D-01, -5.5D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.947019 1 C py 17 1.726614 1 C pz
130 1.476871 6 H s 140 -1.476326 7 H s
129 1.073178 6 H s 139 -1.072821 7 H s
74 -0.765658 3 C py 75 -0.679349 3 C pz
12 0.317015 1 C py 13 0.281182 1 C pz
Vector 27 Occ=0.000000D+00 E=-5.866468D-02
MO Center= -3.9D-01, 8.7D-02, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.002268 3 C s 17 2.070102 1 C pz
16 -1.835516 1 C py 120 -1.817946 5 H s
73 -1.718775 3 C px 14 -1.620856 1 C s
43 1.613377 2 O s 15 -1.488847 1 C px
10 -1.198727 1 C s 68 -0.923048 3 C s
Vector 28 Occ=0.000000D+00 E=-4.351246D-02
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.421431 2 O s 68 -1.788078 3 C s
14 -1.509180 1 C s 72 -1.485811 3 C s
130 1.348722 6 H s 140 1.348996 7 H s
73 1.310822 3 C px 120 -1.247221 5 H s
15 -0.984939 1 C px 17 0.989024 1 C pz
Vector 29 Occ=0.000000D+00 E=-2.468408D-02
MO Center= -9.1D-01, 1.7D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.592638 1 C s 72 -7.944342 3 C s
73 3.573682 3 C px 15 3.213448 1 C px
130 -2.525343 6 H s 140 -2.524537 7 H s
17 -1.561304 1 C pz 16 1.383868 1 C py
120 0.945639 5 H s 75 -0.885981 3 C pz
Vector 30 Occ=0.000000D+00 E=-9.095188D-03
MO Center= -1.4D+00, -6.3D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.536506 3 C s 14 3.928422 1 C s
120 -3.238792 5 H s 15 -2.332939 1 C px
68 -1.871431 3 C s 10 -1.822774 1 C s
130 -1.810662 6 H s 140 -1.812577 7 H s
73 -1.483088 3 C px 119 0.669768 5 H s
Vector 31 Occ=0.000000D+00 E= 6.623511D-03
MO Center= -1.9D+00, 4.5D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.929601 6 H s 140 -4.929661 7 H s
16 1.777277 1 C py 17 1.575768 1 C pz
129 -1.465752 6 H s 139 1.464868 7 H s
12 -0.988038 1 C py 13 -0.876113 1 C pz
128 -0.398838 6 H s 138 0.398809 7 H s
Vector 32 Occ=0.000000D+00 E= 9.190176D-03
MO Center= -1.3D+00, -1.0D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.594506 5 H s 14 -5.514953 1 C s
68 -3.489829 3 C s 10 -2.568772 1 C s
17 -2.019585 1 C pz 43 1.953089 2 O s
16 1.791907 1 C py 15 1.335735 1 C px
101 1.150530 4 O s 130 -1.043450 6 H s
Vector 33 Occ=0.000000D+00 E= 1.755531D-02
MO Center= -1.3D+00, -8.2D-02, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.179856 3 C s 68 3.774523 3 C s
130 -3.271945 6 H s 140 -3.271028 7 H s
15 -2.673886 1 C px 101 -2.268673 4 O s
73 -2.172635 3 C px 119 -2.063820 5 H s
120 2.019945 5 H s 43 -1.682055 2 O s
Vector 34 Occ=0.000000D+00 E= 5.090382D-02
MO Center= 3.5D-01, 1.5D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.051287 6 H s 140 -3.050494 7 H s
16 2.076107 1 C py 17 1.841503 1 C pz
45 -1.138643 2 O py 103 1.116005 4 O py
46 -1.009152 2 O pz 104 0.990048 4 O pz
74 -0.462666 3 C py 75 -0.410353 3 C pz
Vector 35 Occ=0.000000D+00 E= 8.545526D-02
MO Center= -7.9D-01, -1.7D-02, 2.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.566495 1 C s 72 -5.791600 3 C s
129 -3.960674 6 H s 139 -3.961087 7 H s
68 -3.393692 3 C s 43 3.238802 2 O s
130 -2.489669 6 H s 140 -2.488886 7 H s
119 -2.284689 5 H s 10 1.768931 1 C s
Vector 36 Occ=0.000000D+00 E= 9.024748D-02
MO Center= 5.2D-01, 6.9D-02, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.680965 2 O s 101 -4.102104 4 O s
72 -3.244909 3 C s 120 2.518786 5 H s
46 -2.220815 2 O pz 15 2.058185 1 C px
44 2.032349 2 O px 45 1.968490 2 O py
104 -1.966919 4 O pz 69 1.859160 3 C px
Vector 37 Occ=0.000000D+00 E= 9.404660D-02
MO Center= -1.7D-01, -6.5D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.848691 1 C s 72 -10.866554 3 C s
10 7.189119 1 C s 68 -6.982749 3 C s
44 5.343540 2 O px 101 4.392910 4 O s
15 3.511765 1 C px 73 2.559899 3 C px
43 -2.300871 2 O s 120 -2.190814 5 H s
Vector 38 Occ=0.000000D+00 E= 9.966303D-02
MO Center= 1.0D+00, -2.8D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.414075 1 C s 72 -4.401524 3 C s
73 3.496594 3 C px 43 -2.976992 2 O s
10 1.913195 1 C s 102 -1.897062 4 O px
15 1.746598 1 C px 120 -1.727653 5 H s
129 -1.305961 6 H s 139 -1.305231 7 H s
Vector 39 Occ=0.000000D+00 E= 1.050494D-01
MO Center= 5.6D-01, -1.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.042447 6 H s 140 -3.043382 7 H s
74 1.941798 3 C py 45 -1.905796 2 O py
75 1.721459 3 C pz 46 -1.692377 2 O pz
16 1.635311 1 C py 17 1.448673 1 C pz
103 -1.348494 4 O py 104 -1.196502 4 O pz
Vector 40 Occ=0.000000D+00 E= 1.287067D-01
MO Center= 1.8D+00, 7.3D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.491977 1 C s 101 -6.877196 4 O s
43 4.531956 2 O s 73 4.087841 3 C px
72 -3.888123 3 C s 75 -2.869488 3 C pz
74 2.543091 3 C py 10 2.182234 1 C s
44 2.081273 2 O px 15 1.731312 1 C px
Vector 41 Occ=0.000000D+00 E= 1.423795D-01
MO Center= -2.5D-01, 1.1D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.126467 2 O s 72 -9.929787 3 C s
68 -8.174368 3 C s 101 4.860182 4 O s
73 4.351846 3 C px 14 -3.437920 1 C s
10 -3.273135 1 C s 102 -2.623525 4 O px
120 2.025424 5 H s 130 1.976965 6 H s
Vector 42 Occ=0.000000D+00 E= 1.968355D-01
MO Center= -5.9D-01, -3.5D-02, 3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.132784 6 H s 139 -1.133345 7 H s
128 -0.762053 6 H s 138 0.761933 7 H s
74 -0.557175 3 C py 12 -0.550287 1 C py
45 0.497761 2 O py 75 -0.493390 3 C pz
103 0.490429 4 O py 13 -0.487804 1 C pz
Vector 43 Occ=0.000000D+00 E= 2.376792D-01
MO Center= -1.4D+00, 3.7D-02, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.701903 1 C s 68 -4.105996 3 C s
10 2.875378 1 C s 139 -2.505994 7 H s
129 -2.491947 6 H s 17 -2.386743 1 C pz
119 2.383958 5 H s 72 -2.363229 3 C s
16 2.130626 1 C py 15 1.567723 1 C px
Vector 44 Occ=0.000000D+00 E= 2.386464D-01
MO Center= -1.5D+00, -3.8D-01, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.813579 1 C py 17 1.627358 1 C pz
129 1.626445 6 H s 139 -1.605028 7 H s
130 1.426284 6 H s 140 -1.412398 7 H s
128 -0.717662 6 H s 138 0.712855 7 H s
70 0.489448 3 C py 71 0.433530 3 C pz
Vector 45 Occ=0.000000D+00 E= 2.954356D-01
MO Center= -1.0D+00, -1.9D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.004138 1 C s 14 6.314029 1 C s
68 -4.352635 3 C s 6 -3.983066 1 C s
11 3.200699 1 C px 120 -2.783317 5 H s
129 -2.647989 6 H s 139 -2.647860 7 H s
69 2.489376 3 C px 44 2.220787 2 O px
Vector 46 Occ=0.000000D+00 E= 3.225701D-01
MO Center= -1.1D+00, -6.6D-02, 7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.782008 3 C s 43 -4.484695 2 O s
72 3.790389 3 C s 120 1.938336 5 H s
13 1.869526 1 C pz 64 -1.860080 3 C s
10 1.679789 1 C s 46 1.684642 2 O pz
12 -1.655558 1 C py 69 -1.645329 3 C px
Vector 47 Occ=0.000000D+00 E= 3.340867D-01
MO Center= -1.3D-01, 6.4D-02, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.321253 6 H s 140 -2.323469 7 H s
12 -1.655063 1 C py 129 -1.549654 6 H s
139 1.551788 7 H s 13 -1.464842 1 C pz
70 1.325235 3 C py 16 1.221973 1 C py
71 1.173647 3 C pz 17 1.082441 1 C pz
Vector 48 Occ=0.000000D+00 E= 3.406256D-01
MO Center= -2.1D+00, -9.6D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.897547 1 C s 6 -4.611306 1 C s
14 -3.180432 1 C s 68 3.050039 3 C s
24 -2.742033 1 C dxx 129 -2.516557 6 H s
139 -2.515556 7 H s 29 -2.291200 1 C dzz
27 -2.266733 1 C dyy 11 -1.995826 1 C px
Vector 49 Occ=0.000000D+00 E= 3.579031D-01
MO Center= -1.3D+00, -4.5D-01, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.221284 1 C s 119 -4.129425 5 H s
14 2.943871 1 C s 43 -2.403236 2 O s
120 2.370384 5 H s 13 2.073292 1 C pz
12 -1.839699 1 C py 130 -1.798332 6 H s
140 -1.799619 7 H s 71 1.524658 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.728071D-01
MO Center= -8.5D-01, 1.3D-02, -1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.629610 1 C py 129 2.452501 6 H s
139 -2.452344 7 H s 13 2.332682 1 C pz
130 -2.034872 6 H s 140 2.034026 7 H s
70 1.272988 3 C py 71 1.129392 3 C pz
128 0.945795 6 H s 138 -0.945508 7 H s
Vector 51 Occ=0.000000D+00 E= 3.873295D-01
MO Center= -3.0D-01, -1.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.775361 3 C s 43 -9.462470 2 O s
14 8.954867 1 C s 64 -5.892585 3 C s
101 -5.618604 4 O s 10 3.791038 1 C s
82 -3.246838 3 C dxx 87 -2.946345 3 C dzz
72 2.905166 3 C s 85 -2.892741 3 C dyy
Vector 52 Occ=0.000000D+00 E= 4.147376D-01
MO Center= 2.7D-01, -8.2D-02, 9.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.273353 3 C s 14 -11.798492 1 C s
101 -8.285317 4 O s 72 7.656120 3 C s
10 -4.559097 1 C s 64 -4.278646 3 C s
69 3.409532 3 C px 97 -3.330489 4 O s
44 -2.700091 2 O px 129 2.570417 6 H s
Vector 53 Occ=0.000000D+00 E= 4.422513D-01
MO Center= 3.9D-01, -6.0D-02, 6.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.444332 2 O s 101 -7.243521 4 O s
71 -6.331345 3 C pz 70 5.611126 3 C py
97 -5.000237 4 O s 69 4.732707 3 C px
44 4.310075 2 O px 39 4.283626 2 O s
10 3.931109 1 C s 14 2.886951 1 C s
Vector 54 Occ=0.000000D+00 E= 4.791851D-01
MO Center= -3.9D-01, 2.7D-02, -3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.892327 1 C py 13 0.789715 1 C pz
83 0.676465 3 C dxy 84 0.600127 3 C dxz
45 -0.563004 2 O py 46 -0.499737 2 O pz
85 -0.405546 3 C dyy 87 0.405282 3 C dzz
129 0.406610 6 H s 139 -0.407212 7 H s
Vector 55 Occ=0.000000D+00 E= 4.978587D-01
MO Center= -2.9D-01, -3.2D-01, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.848636 1 C s 43 -9.868909 2 O s
6 -4.798146 1 C s 44 3.228747 2 O px
11 3.112321 1 C px 69 -2.687655 3 C px
27 -2.600307 1 C dyy 29 -2.603606 1 C dzz
101 2.473967 4 O s 39 -2.380976 2 O s
Vector 56 Occ=0.000000D+00 E= 5.466285D-01
MO Center= -2.0D-01, -1.0D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.261292 3 C s 43 -5.590091 2 O s
39 -4.816082 2 O s 69 -4.838979 3 C px
71 2.934132 3 C pz 70 -2.600745 3 C py
14 2.527725 1 C s 101 2.207413 4 O s
97 1.917457 4 O s 13 1.696139 1 C pz
Vector 57 Occ=0.000000D+00 E= 5.970713D-01
MO Center= 7.2D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.112147 3 C s 43 -6.198062 2 O s
69 -4.282931 3 C px 101 4.187750 4 O s
71 4.144973 3 C pz 97 3.697228 4 O s
70 -3.673495 3 C py 64 -3.020779 3 C s
39 -2.600338 2 O s 10 -2.302556 1 C s
Vector 58 Occ=0.000000D+00 E= 6.286379D-01
MO Center= -1.6D+00, -1.4D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.758246 7 H pz 135 0.731136 6 H py
83 -0.428954 3 C dxy 125 -0.407629 5 H py
84 -0.378370 3 C dxz 126 -0.361433 5 H pz
99 0.325387 4 O py 100 0.290449 4 O pz
136 -0.270197 6 H pz 85 -0.240340 3 C dyy
Vector 59 Occ=0.000000D+00 E= 6.487096D-01
MO Center= 1.0D-01, -1.1D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.299368 4 O s 14 -5.553307 1 C s
64 -4.134681 3 C s 39 3.858202 2 O s
72 3.288146 3 C s 82 -3.157745 3 C dxx
84 2.757225 3 C dxz 83 -2.441527 3 C dxy
100 2.291652 4 O pz 42 -2.223982 2 O pz
Vector 60 Occ=0.000000D+00 E= 6.542131D-01
MO Center= 7.6D-04, -5.1D-02, 5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.924349 3 C dxy 85 0.923447 3 C dyy
87 -0.918426 3 C dzz 84 0.812779 3 C dxz
99 -0.690924 4 O py 128 -0.666205 6 H s
138 0.667390 7 H s 100 -0.617268 4 O pz
27 -0.511696 1 C dyy 29 0.512258 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.642964D-01
MO Center= -2.2D-01, -6.2D-02, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.155462 2 O s 97 4.570025 4 O s
68 -3.265468 3 C s 64 -2.206020 3 C s
98 -2.206962 4 O px 72 2.099874 3 C s
86 1.933119 3 C dyz 73 -1.594976 3 C px
43 -1.553548 2 O s 87 -1.524276 3 C dzz
Vector 62 Occ=0.000000D+00 E= 7.649299D-01
MO Center= -2.4D-01, -3.1D-02, 4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.085485 1 C py 13 0.959080 1 C pz
99 -0.927052 4 O py 41 0.868615 2 O py
45 -0.843379 2 O py 100 -0.809870 4 O pz
128 0.796354 6 H s 138 -0.797866 7 H s
42 0.756136 2 O pz 46 -0.750387 2 O pz
Vector 63 Occ=0.000000D+00 E= 7.944043D-01
MO Center= 5.9D-01, -1.0D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.471498 2 O s 68 -5.090378 3 C s
101 4.448621 4 O s 14 -4.297886 1 C s
39 -4.175711 2 O s 97 -3.254606 4 O s
72 -2.755670 3 C s 10 -2.381927 1 C s
35 1.860796 2 O s 93 1.698913 4 O s
Vector 64 Occ=0.000000D+00 E= 7.973606D-01
MO Center= -3.5D-02, 2.9D-01, -3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.281882 4 O py 100 1.136780 4 O pz
103 -0.936380 4 O py 12 0.912220 1 C py
25 0.896757 1 C dxy 104 -0.829862 4 O pz
13 0.808164 1 C pz 26 0.795065 1 C dxz
74 0.618566 3 C py 134 0.609396 6 H px
Vector 65 Occ=0.000000D+00 E= 8.402467D-01
MO Center= 1.2D-01, 1.2D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.345209 3 C s 101 -2.466971 4 O s
40 -2.278773 2 O px 10 -2.238832 1 C s
11 -1.741948 1 C px 118 1.610680 5 H s
100 -1.396602 4 O pz 14 -1.305659 1 C s
99 1.237794 4 O py 28 1.148424 1 C dyz
Vector 66 Occ=0.000000D+00 E= 8.517622D-01
MO Center= 7.6D-01, 3.0D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.371734 3 C s 43 -4.764339 2 O s
68 3.922117 3 C s 10 3.740989 1 C s
14 -3.126402 1 C s 73 -2.975703 3 C px
98 -2.215250 4 O px 40 2.168264 2 O px
102 1.837876 4 O px 64 -1.760600 3 C s
Vector 67 Occ=0.000000D+00 E= 8.619121D-01
MO Center= 1.6D-01, 7.2D-02, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.867322 4 O s 39 3.006796 2 O s
43 -2.879238 2 O s 10 -2.427216 1 C s
40 -2.294339 2 O px 72 -1.959949 3 C s
97 -1.645936 4 O s 69 -1.575974 3 C px
11 -1.380178 1 C px 71 1.031324 3 C pz
Vector 68 Occ=0.000000D+00 E= 8.857879D-01
MO Center= -4.7D-01, -3.5D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.799091 6 H s 140 -1.798790 7 H s
12 -1.531141 1 C py 128 -1.515450 6 H s
138 1.514915 7 H s 13 -1.358265 1 C pz
16 1.306455 1 C py 41 1.247361 2 O py
17 1.158943 1 C pz 42 1.106692 2 O pz
Vector 69 Occ=0.000000D+00 E= 8.940335D-01
MO Center= -1.2D+00, -2.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.519427 1 C s 68 -2.778444 3 C s
14 2.293910 1 C s 97 -2.043077 4 O s
118 2.050237 5 H s 64 1.711507 3 C s
39 -1.604803 2 O s 43 -1.603416 2 O s
29 -1.506485 1 C dzz 11 1.441127 1 C px
Vector 70 Occ=0.000000D+00 E= 9.155124D-01
MO Center= -9.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.111756 4 O s 68 -2.785867 3 C s
13 2.379544 1 C pz 64 -2.282135 3 C s
10 2.223693 1 C s 69 -2.221653 3 C px
12 -2.109525 1 C py 14 2.115546 1 C s
72 -2.105267 3 C s 118 -1.859807 5 H s
Vector 71 Occ=0.000000D+00 E= 9.336775D-01
MO Center= -4.3D-01, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.563048 6 H s 138 1.563024 7 H s
25 1.457962 1 C dxy 26 1.293345 1 C dxz
12 -1.067762 1 C py 41 -0.955314 2 O py
13 -0.946872 1 C pz 42 -0.847342 2 O pz
27 -0.767757 1 C dyy 29 0.766795 1 C dzz
Vector 72 Occ=0.000000D+00 E= 9.895853D-01
MO Center= -1.6D+00, -1.9D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.930267 1 C s 14 6.013946 1 C s
11 4.787347 1 C px 97 -4.586083 4 O s
43 -3.109574 2 O s 39 -2.510738 2 O s
44 2.176529 2 O px 6 -1.956020 1 C s
101 -1.920234 4 O s 71 -1.855930 3 C pz
Vector 73 Occ=0.000000D+00 E= 1.071703D+00
MO Center= -1.3D+00, -4.2D-01, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.389174 1 C dzz 27 -1.374162 1 C dyy
12 1.336210 1 C py 25 -1.291528 1 C dxy
125 -1.268635 5 H py 13 1.201923 1 C pz
26 -1.142910 1 C dxz 126 -1.121337 5 H pz
129 0.854871 6 H s 139 -0.839648 7 H s
Vector 74 Occ=0.000000D+00 E= 1.073701D+00
MO Center= -8.2D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.410992 3 C s 10 -5.315906 1 C s
64 -2.806986 3 C s 6 2.520597 1 C s
13 2.494196 1 C pz 39 -2.341596 2 O s
87 -2.314973 3 C dzz 12 -2.219988 1 C py
85 -2.202715 3 C dyy 14 -2.143044 1 C s
Vector 75 Occ=0.000000D+00 E= 1.137425D+00
MO Center= -1.2D+00, -1.4D-01, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.190295 4 O s 39 -4.716055 2 O s
69 -4.249280 3 C px 71 4.004049 3 C pz
101 3.938303 4 O s 43 -3.535714 2 O s
70 -3.548687 3 C py 28 -3.095078 1 C dyz
68 -2.598424 3 C s 10 -2.155597 1 C s
Vector 76 Occ=0.000000D+00 E= 1.177925D+00
MO Center= 3.5D-01, 2.0D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.068621 3 C s 39 12.238761 2 O s
101 -9.767739 4 O s 97 -8.152714 4 O s
69 6.643803 3 C px 71 -6.672356 3 C pz
64 -6.602814 3 C s 70 5.913365 3 C py
87 -4.939454 3 C dzz 85 -4.779083 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.197650D+00
MO Center= -1.6D+00, -2.4D-02, 2.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.490397 6 H s 138 -3.490640 7 H s
12 3.129756 1 C py 13 2.773716 1 C pz
129 2.343954 6 H s 139 -2.344417 7 H s
145 2.147331 7 H py 136 2.099994 6 H pz
8 1.621716 1 C py 27 1.494392 1 C dyy
Vector 78 Occ=0.000000D+00 E= 1.213836D+00
MO Center= -5.8D-01, -1.2D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.330448 1 C s 43 -6.939646 2 O s
97 5.694234 4 O s 39 -5.464113 2 O s
68 4.876470 3 C s 6 -4.822083 1 C s
118 4.112812 5 H s 69 -3.739827 3 C px
29 -3.400201 1 C dzz 71 3.317195 3 C pz
Vector 79 Occ=0.000000D+00 E= 1.248051D+00
MO Center= -1.4D+00, -6.3D-01, 7.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.000931 1 C s 6 -7.796430 1 C s
27 -6.169962 1 C dyy 29 -6.030452 1 C dzz
24 -5.042275 1 C dxx 43 -3.088955 2 O s
128 3.027517 6 H s 138 3.027443 7 H s
119 -2.715598 5 H s 68 -2.447870 3 C s
Vector 80 Occ=0.000000D+00 E= 1.275520D+00
MO Center= 4.4D-01, -9.7D-03, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.059209 3 C s 97 13.329101 4 O s
43 -11.355348 2 O s 64 -7.787354 3 C s
39 -7.277220 2 O s 71 7.074289 3 C pz
69 -6.932872 3 C px 70 -6.269550 3 C py
82 -5.537407 3 C dxx 85 -5.321162 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.305885D+00
MO Center= 1.0D+00, 5.6D-01, -6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.057606 4 O dxy 113 0.937401 4 O dxz
25 -0.638979 1 C dxy 12 -0.587993 1 C py
26 -0.566215 1 C dxz 13 -0.521282 1 C pz
128 -0.509648 6 H s 83 -0.505415 3 C dxy
138 0.507601 7 H s 114 -0.504234 4 O dyy
Vector 82 Occ=0.000000D+00 E= 1.326865D+00
MO Center= -1.6D+00, -1.2D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.542476 1 C s 6 4.268301 1 C s
128 -3.047047 6 H s 138 -3.047902 7 H s
10 2.723607 1 C s 11 -2.570488 1 C px
129 -2.511834 6 H s 139 -2.511772 7 H s
72 -2.429456 3 C s 145 2.151593 7 H py
Vector 83 Occ=0.000000D+00 E= 1.399363D+00
MO Center= 3.9D-01, 3.8D-01, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.149007 2 O s 6 2.967551 1 C s
14 2.615909 1 C s 68 2.571904 3 C s
24 2.291181 1 C dxx 118 -2.171866 5 H s
29 2.081602 1 C dzz 27 2.050644 1 C dyy
43 -1.962569 2 O s 10 -1.933714 1 C s
Vector 84 Occ=0.000000D+00 E= 1.619105D+00
MO Center= 3.1D-01, -2.0D-02, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.847419 1 C dxy 56 -0.804892 2 O dyy
58 0.805204 2 O dzz 41 -0.767681 2 O py
26 0.749863 1 C dxz 42 -0.679136 2 O pz
112 0.608385 4 O dxy 113 0.539330 4 O dxz
70 0.462500 3 C py 12 0.448248 1 C py
Vector 85 Occ=0.000000D+00 E= 1.642867D+00
MO Center= -1.3D-01, -2.1D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.232880 2 O s 68 3.077655 3 C s
57 -1.590486 2 O dyz 64 -1.557144 3 C s
24 -1.455108 1 C dxx 42 -1.376759 2 O pz
6 -1.284335 1 C s 26 1.260134 1 C dxz
41 1.219853 2 O py 25 -1.118028 1 C dxy
Vector 86 Occ=0.000000D+00 E= 1.665909D+00
MO Center= -3.0D-01, -3.3D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.030036 1 C dxy 26 1.800460 1 C dxz
54 1.498865 2 O dxy 55 1.329190 2 O dxz
128 -0.782061 6 H s 138 0.782168 7 H s
41 -0.574121 2 O py 134 0.551069 6 H px
144 -0.550898 7 H px 42 -0.510041 2 O pz
Vector 87 Occ=0.000000D+00 E= 1.791169D+00
MO Center= -1.3D-01, -2.9D-01, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.833440 2 O s 40 -2.234941 2 O px
43 2.191017 2 O s 6 -2.113977 1 C s
97 -1.960231 4 O s 24 -1.686339 1 C dxx
35 -1.507150 2 O s 72 -1.338231 3 C s
11 -1.295557 1 C px 56 -1.216363 2 O dyy
Vector 88 Occ=0.000000D+00 E= 2.024586D+00
MO Center= 4.7D-01, 1.9D-02, -2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.933018 2 O s 97 10.655829 4 O s
64 -9.181019 3 C s 84 8.574121 3 C dxz
86 7.886258 3 C dyz 83 -7.599045 3 C dxy
87 -6.213052 3 C dzz 82 -6.040654 3 C dxx
85 -5.258554 3 C dyy 42 -3.401593 2 O pz
Vector 89 Occ=0.000000D+00 E= 2.098584D+00
MO Center= 6.2D-01, 1.8D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.217751 3 C dxy 84 1.966371 3 C dxz
85 1.899283 3 C dyy 87 -1.900676 3 C dzz
99 -1.560216 4 O py 100 -1.382624 4 O pz
41 1.276836 2 O py 42 1.131576 2 O pz
112 0.975235 4 O dxy 113 0.864210 4 O dxz
Vector 90 Occ=0.000000D+00 E= 2.131369D+00
MO Center= 5.8D-01, 6.2D-02, -7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.930863 3 C s 39 -3.527061 2 O s
43 -2.100428 2 O s 82 2.104298 3 C dxx
42 1.627396 2 O pz 86 1.538968 3 C dyz
41 -1.442671 2 O py 57 1.413753 2 O dyz
84 -1.337390 3 C dxz 100 -1.322869 4 O pz
Vector 91 Occ=0.000000D+00 E= 2.192312D+00
MO Center= 2.1D-01, -9.9D-02, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.642413 2 O px 39 2.503026 2 O s
10 2.382608 1 C s 82 2.244778 3 C dxx
68 -1.951363 3 C s 84 -1.865790 3 C dxz
83 1.653243 3 C dxy 55 -1.568297 2 O dxz
72 1.520627 3 C s 69 1.481936 3 C px
Vector 92 Occ=0.000000D+00 E= 2.309334D+00
MO Center= -1.2D+00, -3.0D-02, 3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.403650 6 H s 138 -2.403245 7 H s
12 1.247066 1 C py 13 1.106391 1 C pz
127 -0.993227 6 H s 137 0.993099 7 H s
145 0.781215 7 H py 136 0.773934 6 H pz
16 -0.658718 1 C py 130 -0.597399 6 H s
Vector 93 Occ=0.000000D+00 E= 2.385426D+00
MO Center= 1.1D+00, 5.5D-01, -6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.401825 4 O s 39 -8.655326 2 O s
69 -6.052080 3 C px 101 6.029386 4 O s
71 5.832180 3 C pz 70 -5.168817 3 C py
43 -4.984205 2 O s 98 -2.896366 4 O px
100 2.741367 4 O pz 99 -2.429467 4 O py
Vector 94 Occ=0.000000D+00 E= 2.469109D+00
MO Center= -4.3D-01, -2.4D-02, 2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.292266 4 O s 14 2.239275 1 C s
43 -2.163313 2 O s 68 2.153172 3 C s
10 1.855872 1 C s 118 -1.804792 5 H s
128 1.671108 6 H s 138 1.671991 7 H s
65 1.651096 3 C px 82 1.643036 3 C dxx
Vector 95 Occ=0.000000D+00 E= 2.511196D+00
MO Center= 4.1D-01, 1.3D-01, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.442421 3 C py 67 1.277509 3 C pz
128 -1.100919 6 H s 138 1.100430 7 H s
62 -0.901741 3 C py 70 -0.824747 3 C py
63 -0.798884 3 C pz 12 -0.768908 1 C py
71 -0.731047 3 C pz 13 -0.681112 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.541244D+00
MO Center= -4.5D-01, -2.7D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.682630 5 H s 97 2.864611 4 O s
64 -2.391255 3 C s 39 2.136433 2 O s
84 2.136606 3 C dxz 6 -1.963377 1 C s
83 -1.893288 3 C dxy 82 -1.703410 3 C dxx
86 1.668686 3 C dyz 87 -1.459492 3 C dzz
Vector 97 Occ=0.000000D+00 E= 2.712870D+00
MO Center= -3.9D-01, -4.7D-01, 5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.056034 2 O s 43 -4.042227 2 O s
97 2.723484 4 O s 10 2.650142 1 C s
14 2.346027 1 C s 58 -2.155895 2 O dzz
56 -2.113017 2 O dyy 53 -2.040492 2 O dxx
68 1.651129 3 C s 118 1.655689 5 H s
Vector 98 Occ=0.000000D+00 E= 2.756408D+00
MO Center= -5.6D-01, 6.7D-02, -7.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.715943 2 O s 6 3.651570 1 C s
14 -3.610177 1 C s 118 -3.352764 5 H s
128 -3.364041 6 H s 138 -3.364100 7 H s
97 -2.500491 4 O s 24 1.963767 1 C dxx
27 1.888230 1 C dyy 29 1.890372 1 C dzz
Vector 99 Occ=0.000000D+00 E= 2.820660D+00
MO Center= 5.7D-01, 4.0D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.903062 4 O s 39 -5.051597 2 O s
14 -2.406682 1 C s 116 -2.277767 4 O dzz
114 -2.232634 4 O dyy 111 -2.098814 4 O dxx
69 -1.996857 3 C px 93 -1.951747 4 O s
138 -1.873687 7 H s 71 1.858347 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.822454D+00
MO Center= 1.8D-01, 6.7D-02, -7.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.053991 3 C dxy 128 0.971295 6 H s
78 0.940196 3 C dxz 138 -0.942462 7 H s
79 -0.474197 3 C dyy 81 0.472828 3 C dzz
29 -0.470400 1 C dzz 27 0.456503 1 C dyy
12 0.431557 1 C py 83 -0.395778 3 C dxy
Vector 101 Occ=0.000000D+00 E= 2.905574D+00
MO Center= -1.4D+00, -1.6D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.919339 6 H s 138 -1.919632 7 H s
25 -1.013564 1 C dxy 12 1.008097 1 C py
26 -0.898144 1 C dxz 13 0.893522 1 C pz
19 0.785168 1 C dxy 27 0.736360 1 C dyy
29 -0.736387 1 C dzz 20 0.695801 1 C dxz
Vector 102 Occ=0.000000D+00 E= 2.922899D+00
MO Center= -8.9D-01, -1.5D-01, 1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.233205 4 O s 128 2.531433 6 H s
138 2.531153 7 H s 6 -1.550617 1 C s
28 -1.267534 1 C dyz 10 -1.034372 1 C s
27 -1.006891 1 C dyy 40 -0.986473 2 O px
26 -0.884608 1 C dxz 39 0.885990 2 O s
Vector 103 Occ=0.000000D+00 E= 2.965264D+00
MO Center= -3.3D-01, -2.2D-02, 2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.880091 4 O s 39 -3.113592 2 O s
118 -3.115363 5 H s 10 2.105133 1 C s
128 -1.910664 6 H s 138 -1.911177 7 H s
6 1.859425 1 C s 69 -1.792086 3 C px
43 -1.774295 2 O s 71 1.748881 3 C pz
Vector 104 Occ=0.000000D+00 E= 3.056984D+00
MO Center= 9.3D-03, 4.4D-02, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.861939 1 C dxy 26 0.764542 1 C dxz
79 0.765250 3 C dyy 81 -0.765266 3 C dzz
19 -0.670532 1 C dxy 20 -0.594703 1 C dxz
54 0.389508 2 O dxy 112 0.381083 4 O dxy
114 0.380732 4 O dyy 116 -0.379907 4 O dzz
Vector 105 Occ=0.000000D+00 E= 3.084398D+00
MO Center= -5.5D-01, -9.4D-02, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.724935 2 O s 10 2.587546 1 C s
11 1.555617 1 C px 40 1.266060 2 O px
118 0.919659 5 H s 7 0.886442 1 C px
80 -0.870456 3 C dyz 14 0.835003 1 C s
58 0.791306 2 O dzz 24 0.762299 1 C dxx
Vector 106 Occ=0.000000D+00 E= 3.140513D+00
MO Center= -7.3D-01, -1.4D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.512525 4 O s 10 4.371848 1 C s
40 2.781925 2 O px 6 -2.617225 1 C s
69 2.494761 3 C px 11 2.358055 1 C px
71 -2.312023 3 C pz 70 2.048992 3 C py
27 -1.913463 1 C dyy 128 1.822347 6 H s
Vector 107 Occ=0.000000D+00 E= 3.190450D+00
MO Center= -5.4D-01, -8.5D-02, 9.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.032801 1 C dxy 26 0.914308 1 C dxz
77 -0.898109 3 C dxy 78 -0.796120 3 C dxz
19 -0.729557 1 C dxy 20 -0.646369 1 C dxz
27 0.586581 1 C dyy 29 -0.586464 1 C dzz
8 -0.472861 1 C py 83 0.453432 3 C dxy
Vector 108 Occ=0.000000D+00 E= 3.266009D+00
MO Center= -1.1D+00, -2.5D-01, 2.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.938850 2 O s 68 2.289622 3 C s
10 -1.992257 1 C s 26 1.662128 1 C dxz
9 -1.630399 1 C pz 118 1.522964 5 H s
25 -1.472327 1 C dxy 8 1.442898 1 C py
64 -1.439416 3 C s 97 -1.387550 4 O s
Vector 109 Occ=0.000000D+00 E= 3.289168D+00
MO Center= -4.7D-01, -2.0D-01, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.830905 4 O s 39 8.993021 2 O s
69 4.604876 3 C px 71 -3.891859 3 C pz
70 3.449237 3 C py 43 2.767293 2 O s
101 -2.227380 4 O s 118 1.792582 5 H s
98 1.727724 4 O px 67 -1.599935 3 C pz
Vector 110 Occ=0.000000D+00 E= 3.300841D+00
MO Center= -1.5D+00, -2.5D-01, 2.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.484222 6 H s 138 -3.483346 7 H s
8 2.702797 1 C py 9 2.396327 1 C pz
12 2.057795 1 C py 13 1.826232 1 C pz
145 1.603138 7 H py 136 1.578848 6 H pz
27 1.354537 1 C dyy 29 -1.354095 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.422133D+00
MO Center= -7.1D-01, -2.3D-01, 2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.559776 2 O s 97 -2.353720 4 O s
7 -2.101339 1 C px 43 1.639335 2 O s
69 1.428220 3 C px 65 1.367065 3 C px
14 1.225888 1 C s 71 -1.230982 3 C pz
42 -1.170945 2 O pz 11 -1.104847 1 C px
Vector 112 Occ=0.000000D+00 E= 3.460015D+00
MO Center= -5.4D-01, -7.0D-02, 7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.754921 2 O s 97 -6.972046 4 O s
68 3.343636 3 C s 71 -3.288292 3 C pz
118 -3.104925 5 H s 69 2.907445 3 C px
70 2.914240 3 C py 101 -2.643431 4 O s
28 -2.154322 1 C dyz 42 -1.946627 2 O pz
Vector 113 Occ=0.000000D+00 E= 3.558562D+00
MO Center= -1.8D+00, -2.2D-01, 2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.726617 7 H pz 132 0.702797 6 H py
122 -0.524932 5 H py 146 -0.524895 7 H pz
135 -0.503568 6 H py 123 -0.465364 5 H pz
125 0.399909 5 H py 126 0.354558 5 H pz
133 -0.241391 6 H pz 136 0.208250 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.681441D+00
MO Center= -1.0D-01, -9.2D-02, 1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.420331 2 O s 97 -2.956925 4 O s
84 2.650051 3 C dxz 83 -2.348768 3 C dxy
68 -2.313210 3 C s 86 2.139234 3 C dyz
69 1.624776 3 C px 71 -1.632190 3 C pz
70 1.446642 3 C py 78 -1.275267 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.689057D+00
MO Center= -1.7D+00, 1.8D-03, -1.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.773540 6 H px 141 -0.773658 7 H px
134 -0.599588 6 H px 144 0.599855 7 H px
25 -0.589277 1 C dxy 26 -0.522073 1 C dxz
19 0.489333 1 C dxy 20 0.433520 1 C dxz
8 0.399618 1 C py 9 0.354400 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.800575D+00
MO Center= -1.1D+00, -3.0D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.334128 2 O s 97 -3.230839 4 O s
68 -2.514958 3 C s 71 -2.059292 3 C pz
69 1.950312 3 C px 43 1.841356 2 O s
70 1.824922 3 C py 84 1.239350 3 C dxz
101 -1.215964 4 O s 65 1.100291 3 C px
Vector 117 Occ=0.000000D+00 E= 3.852474D+00
MO Center= -1.8D+00, -5.1D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.744182 1 C py 122 0.718486 5 H py
125 -0.698832 5 H py 13 0.658591 1 C pz
123 0.636910 5 H pz 126 -0.619260 5 H pz
25 -0.603316 1 C dxy 26 -0.534722 1 C dxz
19 0.531161 1 C dxy 20 0.470640 1 C dxz
Vector 118 Occ=0.000000D+00 E= 3.860577D+00
MO Center= -1.7D+00, 2.1D-02, -2.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.985786 1 C pz 28 0.934332 1 C dyz
12 -0.872791 1 C py 10 0.848748 1 C s
143 0.834451 7 H pz 146 -0.831620 7 H pz
132 -0.820863 6 H py 135 0.805539 6 H py
43 -0.681188 2 O s 22 -0.598684 1 C dyz
Vector 119 Occ=0.000000D+00 E= 3.932791D+00
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.457692 2 O s 68 -2.590609 3 C s
43 2.509673 2 O s 10 -2.105926 1 C s
11 -1.801720 1 C px 97 -1.637011 4 O s
71 -1.272063 3 C pz 69 1.160200 3 C px
70 1.127395 3 C py 72 -1.110661 3 C s
Vector 120 Occ=0.000000D+00 E= 4.174964D+00
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.262506 1 C s 6 1.571442 1 C s
39 -1.557458 2 O s 27 1.327626 1 C dyy
29 1.299845 1 C dzz 129 -0.982019 6 H s
139 -0.982002 7 H s 119 -0.962390 5 H s
84 -0.904482 3 C dxz 128 -0.898124 6 H s
Vector 121 Occ=0.000000D+00 E= 4.676436D+00
MO Center= 3.2D-01, -2.0D-01, 2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.038894 2 O py 38 0.920663 2 O pz
41 -0.827724 2 O py 33 -0.820525 2 O py
42 -0.733585 2 O pz 34 -0.727148 2 O pz
95 0.620934 4 O py 130 -0.578527 6 H s
140 0.578542 7 H s 96 0.550258 4 O pz
Vector 122 Occ=0.000000D+00 E= 4.765372D+00
MO Center= 8.0D-01, 3.4D-01, -3.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.994704 4 O py 96 0.881390 4 O pz
91 -0.781505 4 O py 92 -0.692478 4 O pz
37 -0.594980 2 O py 38 -0.527270 2 O pz
33 0.472009 2 O py 99 -0.453178 4 O py
34 0.418287 2 O pz 100 -0.401552 4 O pz
Vector 123 Occ=0.000000D+00 E= 4.782009D+00
MO Center= -1.5D+00, -1.9D-02, 2.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.074719 1 C py 9 0.953117 1 C pz
128 0.859097 6 H s 138 -0.858953 7 H s
142 0.852117 7 H py 133 0.826160 6 H pz
21 0.672809 1 C dyy 23 -0.672851 1 C dzz
19 -0.485956 1 C dxy 129 -0.480650 6 H s
Vector 124 Occ=0.000000D+00 E= 4.785134D+00
MO Center= 1.0D+00, 5.5D-01, -6.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.242956 4 O px 72 1.218587 3 C s
90 -0.960291 4 O px 14 -0.786330 1 C s
69 0.769061 3 C px 96 0.711643 4 O pz
73 -0.695434 3 C px 95 -0.630057 4 O py
98 -0.628144 4 O px 10 0.592002 1 C s
Vector 125 Occ=0.000000D+00 E= 4.816911D+00
MO Center= -1.5D+00, -3.8D-01, 4.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.691851 2 O s 118 -1.186827 5 H s
9 1.116955 1 C pz 22 -1.015383 1 C dyz
8 -0.990528 1 C py 20 -0.739871 1 C dxz
123 0.662981 5 H pz 19 0.656224 1 C dxy
119 0.625880 5 H s 128 0.621361 6 H s
Vector 126 Occ=0.000000D+00 E= 5.034441D+00
MO Center= -3.4D-01, -4.2D-01, 4.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.580338 3 C s 10 1.361379 1 C s
43 -1.367576 2 O s 36 -1.116653 2 O px
72 1.011554 3 C s 7 -0.921103 1 C px
64 -0.899581 3 C s 32 0.882575 2 O px
38 -0.818615 2 O pz 97 0.820832 4 O s
Vector 127 Occ=0.000000D+00 E= 5.664973D+00
MO Center= 3.6D-01, -1.5D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.910902 4 O s 64 1.773703 3 C s
68 -1.464023 3 C s 65 -1.417787 3 C px
67 1.397477 3 C pz 84 -1.301950 3 C dxz
36 -1.266863 2 O px 66 -1.238503 3 C py
82 1.165712 3 C dxx 83 1.153863 3 C dxy
Vector 128 Occ=0.000000D+00 E= 6.327603D+00
MO Center= 1.2D+00, 5.3D-01, -6.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.131250 4 O s 64 7.047964 3 C s
84 -4.613254 3 C dxz 82 4.254538 3 C dxx
83 4.088471 3 C dxy 87 4.103802 3 C dzz
86 -3.956115 3 C dyz 68 -3.665862 3 C s
85 3.624886 3 C dyy 39 -3.446302 2 O s
Vector 129 Occ=0.000000D+00 E= 6.395010D+00
MO Center= 1.3D+00, 6.8D-01, -7.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.149632 4 O dxy 107 1.018777 4 O dxz
108 -0.579818 4 O dyy 110 0.579835 4 O dzz
112 -0.580450 4 O dxy 113 -0.514343 4 O dxz
114 0.293739 4 O dyy 116 -0.293795 4 O dzz
48 -0.233093 2 O dxy 49 -0.206576 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.414621D+00
MO Center= 1.3D+00, 7.1D-01, -8.0D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.351516 4 O dyz 115 -0.794051 4 O dyz
10 0.662268 1 C s 107 -0.654896 4 O dxz
105 -0.628272 4 O dxx 106 0.580291 4 O dxy
97 0.498826 4 O s 86 0.440435 3 C dyz
43 -0.428778 2 O s 108 0.395942 4 O dyy
Vector 131 Occ=0.000000D+00 E= 6.608954D+00
MO Center= 2.1D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.801920 2 O dyy 52 -0.801962 2 O dzz
48 -0.591638 2 O dxy 106 -0.526660 4 O dxy
49 -0.524031 2 O dxz 56 -0.523912 2 O dyy
58 0.523924 2 O dzz 107 -0.466701 4 O dxz
54 0.380860 2 O dxy 128 0.360653 6 H s
Vector 132 Occ=0.000000D+00 E= 6.636832D+00
MO Center= 3.4D-01, -1.7D-01, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.254169 2 O dxy 49 1.111497 2 O dxz
54 -0.850889 2 O dxy 55 -0.754149 2 O dxz
108 -0.482005 4 O dyy 110 0.482005 4 O dzz
106 -0.322750 4 O dxy 114 0.319624 4 O dyy
116 -0.319621 4 O dzz 25 -0.313778 1 C dxy
Vector 133 Occ=0.000000D+00 E= 6.662881D+00
MO Center= 3.0D-01, -2.0D-01, 2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.857486 2 O s 51 1.593480 2 O dyz
68 1.253743 3 C s 57 -1.216011 2 O dyz
64 -1.060138 3 C s 42 -0.977899 2 O pz
41 0.866455 2 O py 87 -0.828257 3 C dzz
82 -0.799028 3 C dxx 85 -0.748062 3 C dyy
Vector 134 Occ=0.000000D+00 E= 6.800199D+00
MO Center= 6.7D-01, 1.2D-01, -1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.098898 2 O s 82 -1.370159 3 C dxx
43 1.271318 2 O s 84 1.149450 3 C dxz
42 -1.034770 2 O pz 83 -1.018769 3 C dxy
71 -0.994597 3 C pz 69 0.960977 3 C px
41 0.916937 2 O py 6 -0.880375 1 C s
Vector 135 Occ=0.000000D+00 E= 6.938279D+00
MO Center= 7.5D-01, 1.8D-01, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.944726 3 C dxy 84 0.837073 3 C dxz
85 0.834007 3 C dyy 87 -0.833700 3 C dzz
112 0.736065 4 O dxy 106 -0.725908 4 O dxy
99 -0.682574 4 O py 113 0.652280 4 O dxz
107 -0.643327 4 O dxz 114 0.619790 4 O dyy
Vector 136 Occ=0.000000D+00 E= 7.061841D+00
MO Center= 3.0D-01, -1.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.573226 2 O s 40 1.754291 2 O px
97 -1.627379 4 O s 86 1.588753 3 C dyz
55 -1.477588 2 O dxz 101 -1.416841 4 O s
69 1.323510 3 C px 54 1.309691 2 O dxy
71 -1.215935 3 C pz 49 1.186269 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.086532D+00
MO Center= 2.5D-01, -2.6D-01, 2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.245900 4 O s 40 -1.475569 2 O px
6 -1.461289 1 C s 71 1.396814 3 C pz
43 -1.367366 2 O s 69 -1.372148 3 C px
39 -1.281730 2 O s 70 -1.237915 3 C py
101 1.196142 4 O s 47 -0.918381 2 O dxx
Vector 138 Occ=0.000000D+00 E= 7.136116D+00
MO Center= 8.3D-01, 2.6D-01, -2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.364278 4 O s 68 2.320078 3 C s
64 1.630690 3 C s 43 -1.204787 2 O s
93 -1.024179 4 O s 79 -1.007565 3 C dyy
76 -0.954630 3 C dxx 81 -0.940433 3 C dzz
107 0.891543 4 O dxz 72 0.794766 3 C s
Vector 139 Occ=0.000000D+00 E= 8.543852D+00
MO Center= -1.5D+00, -2.9D-01, 3.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.220532 1 C s 6 6.071171 1 C s
18 -3.191635 1 C dxx 21 -3.193068 1 C dyy
23 -3.192885 1 C dzz 27 -2.820192 1 C dyy
29 -2.825951 1 C dzz 24 -2.764416 1 C dxx
2 -1.808695 1 C s 43 -1.439417 2 O s
Vector 140 Occ=0.000000D+00 E= 8.648265D+00
MO Center= 7.0D-01, 1.5D-01, -1.7D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.601421 3 C s 64 4.327448 3 C s
82 -3.741522 3 C dxx 87 -3.722594 3 C dzz
85 -3.618568 3 C dyy 76 -3.092997 3 C dxx
81 -3.095996 3 C dzz 79 -3.072024 3 C dyy
43 -2.070073 2 O s 101 -1.855597 4 O s
Vector 141 Occ=0.000000D+00 E= 1.741200D+01
MO Center= 6.5D-01, 8.8D-02, -1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.719765 2 O s 93 5.520469 4 O s
97 4.212280 4 O s 39 3.344342 2 O s
50 -2.377723 2 O dyy 52 -2.375459 2 O dzz
47 -2.355687 2 O dxx 105 -2.320882 4 O dxx
108 -2.329316 4 O dyy 110 -2.326312 4 O dzz
Vector 142 Occ=0.000000D+00 E= 1.753578D+01
MO Center= 6.8D-01, 1.1D-01, -1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.603509 4 O s 39 -6.760630 2 O s
93 5.084651 4 O s 35 -5.005007 2 O s
105 -2.378210 4 O dxx 108 -2.370418 4 O dyy
110 -2.372198 4 O dzz 50 2.335556 2 O dyy
52 2.338093 2 O dzz 47 2.319522 2 O dxx
Vector 143 Occ=0.000000D+00 E= 3.482354D+01
MO Center= -1.3D+00, -2.4D-01, 2.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.992243 1 C s 6 5.148315 1 C s
2 -4.284322 1 C s 68 -3.810211 3 C s
24 -2.834082 1 C dxx 27 -2.793068 1 C dyy
29 -2.803221 1 C dzz 18 -2.608609 1 C dxx
21 -2.613509 1 C dyy 23 -2.613043 1 C dzz
Vector 144 Occ=0.000000D+00 E= 3.515117D+01
MO Center= 4.8D-01, 9.8D-02, -1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.336585 3 C s 64 4.894329 3 C s
60 -4.327489 3 C s 10 3.365099 1 C s
85 -3.115927 3 C dyy 43 -3.067223 2 O s
87 -3.049856 3 C dzz 82 -3.020054 3 C dxx
79 -2.638147 3 C dyy 81 -2.619052 3 C dzz
Vector 145 Occ=0.000000D+00 E= 6.702292D+01
MO Center= 6.5D-01, 9.1D-02, -1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.185977 4 O s 35 4.028876 2 O s
93 3.820844 4 O s 31 -3.099941 2 O s
89 -3.070644 4 O s 39 3.038741 2 O s
30 1.930173 2 O s 88 1.913377 4 O s
43 -1.841845 2 O s 53 -1.710001 2 O dxx
Vector 146 Occ=0.000000D+00 E= 6.769214D+01
MO Center= 6.7D-01, 1.0D-01, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.974348 4 O s 39 -7.047311 2 O s
93 3.427706 4 O s 35 -3.381525 2 O s
89 -3.134871 4 O s 31 3.107846 2 O s
69 -2.548306 3 C px 71 2.474959 3 C pz
70 -2.193420 3 C py 53 2.091975 2 O dxx
center of mass
--------------
x = 0.19033397 y = 0.02628529 z = -0.02965031
moments of inertia (a.u.)
------------------
123.816952834567 -84.622966943704 95.475566000176
-84.622966943704 324.093369519508 55.667723359160
95.475566000176 55.667723359160 310.618803601586
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -0.728129 -0.596591 -0.596591 0.465053
1 0 1 0 -0.074468 -0.077419 -0.077419 0.080370
1 0 0 1 0.083986 0.087349 0.087349 -0.090711
2 2 0 0 -8.584503 -77.674422 -77.674422 146.764340
2 1 1 0 1.006496 -22.093275 -22.093275 45.193047
2 1 0 1 -1.135359 24.926503 24.926503 -50.988364
2 0 2 0 -14.295246 -22.512894 -22.512894 30.730541
2 0 1 1 0.014131 14.077926 14.077926 -28.141722
2 0 0 2 -14.298823 -25.920438 -25.920438 37.542052
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.809773 -0.534033 0.602447 0.046888 0.001385 -0.001558
2 O -0.086314 -0.972285 1.097147 -0.029672 -0.016652 0.018789
3 C 1.306235 0.267696 -0.301989 0.050811 0.051827 -0.058480
4 O 2.571614 1.357508 -1.531696 -0.047452 -0.038313 0.043231
5 H -3.798247 -1.729066 1.950213 -0.005881 0.000313 -0.000354
6 H -3.298806 -1.110224 -1.312319 -0.007347 0.000719 -0.000816
7 H -3.299076 1.435907 0.945045 -0.007346 0.000722 -0.000812
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.71 |
----------------------------------------
| WALL | 0.01 | 0.81 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -228.19622755 -2.4D-02 0.07470 0.01932 0.07147 0.13921 29.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.48302 -0.02445
2 Stretch 1 5 1.08728 0.00241
3 Stretch 1 6 1.08932 0.00230
4 Stretch 1 7 1.08932 0.00230
5 Stretch 2 3 1.23360 0.01833
6 Stretch 3 4 1.09746 -0.07470
7 Bend 1 2 3 113.04087 -0.00879
8 Bend 2 1 5 105.11611 0.00252
9 Bend 2 1 6 110.56616 0.00415
10 Bend 2 1 7 110.56477 0.00415
11 Bend 4 2 1 113.47345 -0.00548
12 Bend 5 1 6 109.45453 -0.00346
13 Bend 5 1 7 109.45525 -0.00346
14 Bend 6 1 7 111.48160 -0.00369
15 Torsion 2 1 3 4 179.99942 -0.00000
16 Torsion 3 2 1 5 179.98710 -0.00000
17 Torsion 3 2 1 6 61.96381 0.00056
18 Torsion 3 2 1 7 -61.98947 -0.00056
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 30.9
Time prior to 1st pass: 30.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.1926484331 -3.41D+02 1.34D-03 7.91D-02 31.6
d= 0,ls=0.0,diis 2 -228.2014907066 -8.84D-03 5.22D-04 1.07D-02 32.3
d= 0,ls=0.0,diis 3 -228.2000483943 1.44D-03 3.80D-04 2.60D-02 32.9
d= 0,ls=0.0,diis 4 -228.2022504489 -2.20D-03 7.68D-05 8.26D-04 33.5
d= 0,ls=0.0,diis 5 -228.2023271373 -7.67D-05 1.95D-05 4.02D-05 34.2
d= 0,ls=0.0,diis 6 -228.2023317311 -4.59D-06 3.85D-06 9.13D-07 34.8
d= 0,ls=0.0,diis 7 -228.2023317696 -3.85D-08 1.67D-06 6.08D-07 35.4
Total DFT energy = -228.202331769581
One electron energy = -525.903945654754
Coulomb energy = 213.278842416074
Exchange-Corr. energy = -28.817760114901
Nuclear repulsion energy = 113.240531583999
Numeric. integr. density = 29.999996936731
Total iterative time = 4.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.953213D+01
MO Center= -3.7D-02, -4.7D-01, 5.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552700 2 O s 31 0.463176 2 O s
39 0.040471 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949777D+01
MO Center= 1.4D+00, 7.1D-01, -8.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552647 4 O s 89 0.463416 4 O s
97 0.041740 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065450D+01
MO Center= 7.1D-01, 1.3D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564984 3 C s 60 0.453122 3 C s
68 0.093132 3 C s 64 0.031755 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050208D+01
MO Center= -1.5D+00, -2.8D-01, 3.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565195 1 C s 2 0.453396 1 C s
10 0.062445 1 C s 6 0.031728 1 C s
Vector 5 Occ=2.000000D+00 E=-1.477650D+00
MO Center= 2.2D-01, -2.0D-01, 2.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.471158 2 O s 64 0.283772 3 C s
39 0.203054 2 O s 31 -0.157585 2 O s
93 0.148937 4 O s 68 0.128937 3 C s
60 -0.107917 3 C s 30 -0.102640 2 O s
59 -0.074658 3 C s 38 -0.070185 2 O pz
Vector 6 Occ=2.000000D+00 E=-1.424235D+00
MO Center= 1.1D+00, 4.3D-01, -4.9D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.469251 4 O s 97 0.267867 4 O s
35 -0.205089 2 O s 89 -0.159769 4 O s
39 -0.147555 2 O s 64 0.143745 3 C s
68 0.108207 3 C s 88 -0.103903 4 O s
61 0.098638 3 C px 65 0.092320 3 C px
Vector 7 Occ=2.000000D+00 E=-1.033430D+00
MO Center= -8.2D-01, -3.5D-01, 3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.375405 1 C s 36 -0.236555 2 O px
64 -0.222704 3 C s 32 -0.160527 2 O px
2 -0.134290 1 C s 10 0.129952 1 C s
40 -0.129421 2 O px 97 0.099430 4 O s
1 -0.089591 1 C s 39 0.080733 2 O s
Vector 8 Occ=2.000000D+00 E=-8.645555D-01
MO Center= -6.2D-01, -2.5D-01, 2.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.305097 3 C s 39 0.291080 2 O s
35 0.278264 2 O s 6 -0.253306 1 C s
97 0.176729 4 O s 38 0.160712 2 O pz
37 -0.142425 2 O py 93 0.124763 4 O s
34 0.116981 2 O pz 36 -0.108982 2 O px
Vector 9 Occ=2.000000D+00 E=-8.161988D-01
MO Center= 3.1D-01, -5.6D-02, 6.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.219445 2 O py 38 0.194471 2 O pz
66 0.178451 3 C py 41 0.169348 2 O py
67 0.158144 3 C pz 42 0.150074 2 O pz
33 0.147360 2 O py 95 0.135736 4 O py
34 0.130589 2 O pz 62 0.127349 3 C py
Vector 10 Occ=2.000000D+00 E=-8.130320D-01
MO Center= -5.5D-02, -1.3D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.197886 2 O px 65 0.174568 3 C px
6 0.165150 1 C s 40 0.146108 2 O px
38 0.133061 2 O pz 94 0.133052 4 O px
32 0.130203 2 O px 7 -0.125424 1 C px
61 0.121289 3 C px 37 -0.117913 2 O py
Vector 11 Occ=2.000000D+00 E=-8.008077D-01
MO Center= 1.4D+00, 7.0D-01, -7.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.351897 4 O s 93 0.324985 4 O s
64 -0.238570 3 C s 94 0.203878 4 O px
96 -0.198640 4 O pz 95 0.176046 4 O py
90 0.149777 4 O px 92 -0.145036 4 O pz
91 0.128539 4 O py 65 -0.122005 3 C px
Vector 12 Occ=2.000000D+00 E=-7.057088D-01
MO Center= -3.4D-01, 1.4D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195757 4 O py 8 -0.173599 1 C py
96 0.173478 4 O pz 9 -0.153847 1 C pz
128 0.147722 6 H s 138 -0.147752 7 H s
99 0.141773 4 O py 91 0.133046 4 O py
100 0.125636 4 O pz 4 -0.123826 1 C py
Vector 13 Occ=2.000000D+00 E=-6.950914D-01
MO Center= 2.1D-01, 1.1D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.241892 4 O px 98 0.174077 4 O px
90 0.164776 4 O px 96 0.149473 4 O pz
118 -0.139489 5 H s 36 -0.134060 2 O px
95 -0.132450 4 O py 7 0.119238 1 C px
100 0.111211 4 O pz 9 -0.109958 1 C pz
Vector 14 Occ=2.000000D+00 E=-6.602654D-01
MO Center= -1.0D+00, -3.1D-01, 3.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.208562 5 H s 9 0.197084 1 C pz
8 -0.174645 1 C py 39 -0.152876 2 O s
38 -0.145305 2 O pz 5 0.143372 1 C pz
117 0.140394 5 H s 37 0.128734 2 O py
4 -0.127049 1 C py 94 0.122559 4 O px
Vector 15 Occ=2.000000D+00 E=-6.380432D-01
MO Center= -2.9D-01, -2.8D-03, 3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.214108 2 O py 38 0.189728 2 O pz
95 -0.180701 4 O py 41 0.173926 2 O py
96 -0.160131 4 O pz 42 0.154126 2 O pz
8 -0.145272 1 C py 33 0.144945 2 O py
128 0.144590 6 H s 138 -0.144643 7 H s
Vector 16 Occ=0.000000D+00 E=-2.999366D-01
MO Center= 2.6D-01, 4.7D-02, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.366746 3 C px 11 0.285037 1 C px
65 0.274631 3 C px 39 -0.266797 2 O s
7 0.243733 1 C px 10 0.233625 1 C s
98 -0.201365 4 O px 67 0.196198 3 C pz
71 0.194001 3 C pz 6 0.191159 1 C s
Vector 17 Occ=0.000000D+00 E=-2.519792D-01
MO Center= 6.7D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.459037 3 C py 71 0.406814 3 C pz
66 0.326596 3 C py 67 0.289432 3 C pz
99 -0.247367 4 O py 41 -0.222648 2 O py
100 -0.219212 4 O pz 95 -0.203777 4 O py
62 0.201852 3 C py 42 -0.197317 2 O pz
Vector 18 Occ=0.000000D+00 E=-2.421513D-01
MO Center= 2.8D-02, 1.1D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.447462 3 C s 39 0.436876 2 O s
68 -0.414691 3 C s 97 0.283876 4 O s
11 -0.278818 1 C px 15 -0.225042 1 C px
35 0.221798 2 O s 120 -0.205794 5 H s
119 -0.178976 5 H s 98 -0.171057 4 O px
Vector 19 Occ=0.000000D+00 E=-1.653544D-01
MO Center= -1.4D+00, 2.3D-02, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.397630 1 C s 10 0.982906 1 C s
72 -0.865980 3 C s 130 -0.629088 6 H s
140 -0.629107 7 H s 11 0.433137 1 C px
15 0.403569 1 C px 43 -0.358025 2 O s
39 -0.326759 2 O s 129 -0.306361 6 H s
Vector 20 Occ=0.000000D+00 E=-1.384228D-01
MO Center= -6.4D-01, -4.4D-01, 4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.294287 3 C s 14 1.179564 1 C s
68 0.792461 3 C s 120 -0.757615 5 H s
10 0.631280 1 C s 130 -0.622709 6 H s
140 -0.622917 7 H s 15 -0.499199 1 C px
11 -0.416664 1 C px 119 -0.404422 5 H s
Vector 21 Occ=0.000000D+00 E=-1.223165D-01
MO Center= -9.7D-01, 2.1D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.383109 6 H s 140 -1.382871 7 H s
74 -0.319331 3 C py 75 -0.283267 3 C pz
129 0.243921 6 H s 139 -0.243782 7 H s
16 0.229022 1 C py 17 0.203061 1 C pz
12 0.166501 1 C py 13 0.147663 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.190918D-01
MO Center= -7.8D-01, -5.5D-01, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.383861 5 H s 130 -0.739755 6 H s
140 -0.739982 7 H s 68 0.492414 3 C s
75 0.477997 3 C pz 74 -0.423841 3 C py
43 -0.416012 2 O s 72 0.397270 3 C s
129 -0.212843 6 H s 139 -0.212781 7 H s
Vector 23 Occ=0.000000D+00 E=-9.863270D-02
MO Center= -1.3D+00, -2.6D-01, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.083412 5 H s 17 -1.704548 1 C pz
16 1.511740 1 C py 130 -1.514293 6 H s
140 -1.515192 7 H s 119 1.276541 5 H s
10 0.986564 1 C s 14 0.856578 1 C s
72 -0.808925 3 C s 129 -0.770952 6 H s
Vector 24 Occ=0.000000D+00 E=-8.215352D-02
MO Center= -8.8D-01, -1.5D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.959072 6 H s 140 -2.958237 7 H s
16 1.558491 1 C py 17 1.382468 1 C pz
129 1.250907 6 H s 139 -1.250410 7 H s
74 0.618793 3 C py 75 0.548881 3 C pz
12 0.475580 1 C py 13 0.421876 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.679169D-02
MO Center= -7.7D-01, -4.5D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.781006 1 C py 17 1.578378 1 C pz
130 1.166178 6 H s 140 -1.166642 7 H s
129 0.953785 6 H s 139 -0.953830 7 H s
74 -0.873457 3 C py 75 -0.773682 3 C pz
12 0.292200 1 C py 13 0.259078 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.509844D-02
MO Center= 4.1D-01, 8.5D-01, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.335871 4 O s 75 1.232827 3 C pz
17 -1.173508 1 C pz 74 -1.092279 3 C py
16 1.039049 1 C py 39 -0.819590 2 O s
73 -0.813269 3 C px 43 -0.764491 2 O s
130 -0.751531 6 H s 140 -0.750350 7 H s
Vector 27 Occ=0.000000D+00 E=-5.953823D-02
MO Center= 4.2D-01, -7.5D-02, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.173289 3 C s 73 -2.148961 3 C px
15 -1.573615 1 C px 120 -1.568998 5 H s
17 1.546189 1 C pz 68 -1.523070 3 C s
16 -1.370912 1 C py 43 1.328564 2 O s
14 -1.064665 1 C s 10 -0.907830 1 C s
Vector 28 Occ=0.000000D+00 E=-4.936970D-02
MO Center= -1.1D+00, -1.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142875 2 O s 14 -1.840632 1 C s
68 -1.443856 3 C s 15 -1.360453 1 C px
120 -1.169479 5 H s 130 1.151231 6 H s
140 1.151601 7 H s 17 1.036924 1 C pz
73 0.956190 3 C px 16 -0.919780 1 C py
Vector 29 Occ=0.000000D+00 E=-2.453639D-02
MO Center= -1.1D+00, 1.9D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.130179 1 C s 72 -6.263672 3 C s
73 3.031194 3 C px 130 -2.659383 6 H s
140 -2.659035 7 H s 15 2.323917 1 C px
10 -1.406956 1 C s 17 -1.140487 1 C pz
68 -1.017876 3 C s 16 1.010999 1 C py
Vector 30 Occ=0.000000D+00 E=-4.373015D-03
MO Center= -1.3D+00, -9.8D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.619136 3 C s 120 -4.556735 5 H s
15 -2.580816 1 C px 14 1.925977 1 C s
73 -1.884058 3 C px 10 -1.348704 1 C s
17 1.257566 1 C pz 16 -1.113905 1 C py
68 -1.063107 3 C s 43 -1.036916 2 O s
Vector 31 Occ=0.000000D+00 E= 5.203467D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.051028 6 H s 140 -5.051443 7 H s
16 1.858417 1 C py 17 1.646700 1 C pz
129 -1.429693 6 H s 139 1.429384 7 H s
12 -0.967897 1 C py 13 -0.857974 1 C pz
128 -0.392487 6 H s 138 0.392521 7 H s
Vector 32 Occ=0.000000D+00 E= 1.088136D-02
MO Center= -1.1D+00, -8.3D-01, 9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.914254 5 H s 14 -5.139730 1 C s
68 -2.999040 3 C s 10 -2.435143 1 C s
17 -1.823565 1 C pz 130 -1.737490 6 H s
140 -1.738012 7 H s 72 1.668920 3 C s
16 1.617216 1 C py 43 1.343192 2 O s
Vector 33 Occ=0.000000D+00 E= 1.464516D-02
MO Center= -1.0D+00, 6.6D-02, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.426905 3 C s 68 4.601492 3 C s
130 -3.247955 6 H s 140 -3.247106 7 H s
43 -2.885014 2 O s 15 -2.743439 1 C px
14 2.610744 1 C s 73 -2.289249 3 C px
101 -2.161850 4 O s 119 -2.057580 5 H s
Vector 34 Occ=0.000000D+00 E= 5.104774D-02
MO Center= 3.2D-01, 1.2D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.137189 6 H s 140 -3.136181 7 H s
16 2.062954 1 C py 17 1.829793 1 C pz
45 -1.273907 2 O py 46 -1.129046 2 O pz
103 0.977932 4 O py 104 0.867600 4 O pz
12 0.370356 1 C py 13 0.328369 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.514345D-02
MO Center= -1.0D+00, -1.5D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.525738 1 C s 72 -6.459268 3 C s
129 -4.057351 6 H s 139 -4.057501 7 H s
68 -3.630191 3 C s 10 3.076578 1 C s
119 -2.988020 5 H s 130 -2.467493 6 H s
140 -2.466823 7 H s 73 2.364872 3 C px
Vector 36 Occ=0.000000D+00 E= 8.891795D-02
MO Center= 7.7D-01, 2.8D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.854871 2 O s 101 -4.571321 4 O s
120 2.428821 5 H s 46 -2.241474 2 O pz
69 2.148477 3 C px 14 -2.099324 1 C s
102 2.077033 4 O px 104 -2.002659 4 O pz
45 1.986510 2 O py 103 1.775817 4 O py
Vector 37 Occ=0.000000D+00 E= 9.415354D-02
MO Center= -7.8D-01, -6.3D-01, 7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.873428 1 C s 72 -9.924290 3 C s
10 7.249120 1 C s 44 5.553195 2 O px
68 -5.312100 3 C s 15 3.861564 1 C px
73 3.181176 3 C px 43 -2.806194 2 O s
101 2.269127 4 O s 120 -2.271763 5 H s
Vector 38 Occ=0.000000D+00 E= 1.036626D-01
MO Center= 1.6D+00, -4.6D-01, 5.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.200680 3 C s 43 -3.647951 2 O s
44 -2.590778 2 O px 75 1.687512 3 C pz
74 -1.498226 3 C py 73 1.442787 3 C px
10 -1.188411 1 C s 102 -1.185797 4 O px
72 1.096947 3 C s 104 -1.086666 4 O pz
Vector 39 Occ=0.000000D+00 E= 1.052966D-01
MO Center= 6.8D-01, -2.3D-02, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.698315 6 H s 140 -2.698924 7 H s
74 1.958389 3 C py 45 -1.775120 2 O py
75 1.737889 3 C pz 46 -1.575731 2 O pz
16 1.424647 1 C py 103 -1.413373 4 O py
17 1.262191 1 C pz 104 -1.254759 4 O pz
Vector 40 Occ=0.000000D+00 E= 1.346914D-01
MO Center= 2.1D+00, 5.3D-01, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.547049 2 O s 101 -6.181510 4 O s
14 5.984358 1 C s 73 4.980351 3 C px
72 -4.815607 3 C s 75 -2.469411 3 C pz
74 2.188491 3 C py 68 -2.099780 3 C s
69 1.882735 3 C px 15 1.841128 1 C px
Vector 41 Occ=0.000000D+00 E= 1.429660D-01
MO Center= -1.7D-01, 4.7D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.624685 3 C s 43 9.104332 2 O s
68 -8.910105 3 C s 101 6.020087 4 O s
73 3.681692 3 C px 10 -2.520436 1 C s
102 -2.522916 4 O px 14 -2.093592 1 C s
120 1.719891 5 H s 130 1.621384 6 H s
Vector 42 Occ=0.000000D+00 E= 1.981531D-01
MO Center= -7.2D-01, -1.2D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.294998 6 H s 139 -1.295133 7 H s
128 -0.872513 6 H s 138 0.872386 7 H s
74 -0.672985 3 C py 12 -0.639548 1 C py
16 0.621514 1 C py 75 -0.596200 3 C pz
45 0.585633 2 O py 13 -0.566993 1 C pz
Vector 43 Occ=0.000000D+00 E= 2.305089D-01
MO Center= -1.5D+00, 6.5D-02, -7.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.298893 1 C s 68 -2.958718 3 C s
119 2.476432 5 H s 17 -2.447586 1 C pz
16 2.171853 1 C py 129 -2.111303 6 H s
139 -2.112700 7 H s 72 -1.888370 3 C s
120 1.819649 5 H s 130 -1.459021 6 H s
Vector 44 Occ=0.000000D+00 E= 2.424176D-01
MO Center= -1.4D+00, -3.4D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.823126 1 C py 130 1.630994 6 H s
140 -1.628925 7 H s 17 1.619052 1 C pz
129 1.429452 6 H s 139 -1.427962 7 H s
128 -0.599619 6 H s 138 0.599016 7 H s
70 0.498735 3 C py 45 -0.493897 2 O py
Vector 45 Occ=0.000000D+00 E= 2.904200D-01
MO Center= -1.1D+00, -9.9D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.733331 1 C s 14 6.596625 1 C s
6 -3.818711 1 C s 43 -3.169440 2 O s
11 3.143070 1 C px 129 -2.764635 6 H s
139 -2.764776 7 H s 72 2.497367 3 C s
27 -2.074327 1 C dyy 29 -2.070459 1 C dzz
Vector 46 Occ=0.000000D+00 E= 3.129447D-01
MO Center= -9.8D-01, -2.0D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.535311 3 C s 14 -5.959391 1 C s
43 -4.583250 2 O s 72 3.798912 3 C s
69 -2.802468 3 C px 64 -2.640806 3 C s
120 2.570730 5 H s 10 -2.162717 1 C s
46 2.155545 2 O pz 45 -1.910367 2 O py
Vector 47 Occ=0.000000D+00 E= 3.358393D-01
MO Center= -2.2D+00, -6.0D-02, 6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.343590 1 C s 6 -4.795068 1 C s
14 -3.008121 1 C s 24 -2.815748 1 C dxx
129 -2.582525 6 H s 139 -2.582018 7 H s
29 -2.404791 1 C dzz 27 -2.375436 1 C dyy
11 -1.758524 1 C px 130 1.621000 6 H s
Vector 48 Occ=0.000000D+00 E= 3.382715D-01
MO Center= -4.5D-01, 6.0D-02, -6.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.614345 6 H s 140 -2.614136 7 H s
12 -1.937474 1 C py 129 -1.836920 6 H s
139 1.838409 7 H s 13 -1.717262 1 C pz
16 1.328988 1 C py 17 1.178179 1 C pz
70 1.182776 3 C py 71 1.047768 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.540776D-01
MO Center= -1.5D+00, -5.8D-01, 6.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.510916 1 C s 14 5.185191 1 C s
119 -4.788052 5 H s 43 -3.580519 2 O s
13 2.322630 1 C pz 120 2.255754 5 H s
130 -2.232244 6 H s 140 -2.234127 7 H s
12 -2.061210 1 C py 6 -1.554178 1 C s
Vector 50 Occ=0.000000D+00 E= 3.709680D-01
MO Center= -6.1D-01, 3.9D-02, -4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.404642 1 C py 129 2.272675 6 H s
139 -2.272928 7 H s 13 2.133697 1 C pz
130 -1.784108 6 H s 140 1.782529 7 H s
70 1.445095 3 C py 71 1.281677 3 C pz
128 0.866890 6 H s 138 -0.866311 7 H s
Vector 51 Occ=0.000000D+00 E= 3.907235D-01
MO Center= -6.1D-01, -1.8D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.048059 3 C s 14 9.963658 1 C s
43 -8.331917 2 O s 64 -5.014492 3 C s
101 -3.640811 4 O s 82 -2.835907 3 C dxx
87 -2.484355 3 C dzz 85 -2.421909 3 C dyy
129 -2.396049 6 H s 139 -2.395666 7 H s
Vector 52 Occ=0.000000D+00 E= 4.197857D-01
MO Center= 8.9D-01, 2.2D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.177502 3 C s 101 -9.859690 4 O s
14 -8.246082 1 C s 72 7.034835 3 C s
64 -5.518010 3 C s 69 4.209830 3 C px
97 -3.832737 4 O s 71 -2.977193 3 C pz
85 -2.842098 3 C dyy 87 -2.797788 3 C dzz
Vector 53 Occ=0.000000D+00 E= 4.403556D-01
MO Center= 3.9D-01, -2.1D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.610872 2 O s 68 -8.308575 3 C s
71 -5.639633 3 C pz 44 5.201759 2 O px
70 4.998091 3 C py 101 -4.893371 4 O s
72 -4.499374 3 C s 10 4.457180 1 C s
14 4.372601 1 C s 39 4.007973 2 O s
Vector 54 Occ=0.000000D+00 E= 4.717550D-01
MO Center= -3.5D-01, 1.3D-02, -1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.876619 1 C py 13 0.776417 1 C pz
83 0.708576 3 C dxy 45 -0.684158 2 O py
84 0.628447 3 C dxz 46 -0.606880 2 O pz
129 0.470418 6 H s 139 -0.470910 7 H s
85 -0.386712 3 C dyy 87 0.386543 3 C dzz
Vector 55 Occ=0.000000D+00 E= 5.031084D-01
MO Center= -2.0D-01, -2.6D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.090764 1 C s 43 -9.328995 2 O s
6 -4.550805 1 C s 44 3.368742 2 O px
11 3.264973 1 C px 69 -2.467404 3 C px
27 -2.441332 1 C dyy 29 -2.444791 1 C dzz
24 -2.243988 1 C dxx 39 -2.127450 2 O s
Vector 56 Occ=0.000000D+00 E= 5.482131D-01
MO Center= -2.3D-01, -1.9D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.809756 2 O s 68 -7.534521 3 C s
39 5.625737 2 O s 69 5.631506 3 C px
71 -3.614974 3 C pz 70 3.204124 3 C py
101 -3.103930 4 O s 14 -2.635675 1 C s
97 -2.090258 4 O s 13 -1.421125 1 C pz
Vector 57 Occ=0.000000D+00 E= 5.975432D-01
MO Center= 6.3D-01, 1.8D-01, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.920476 2 O s 101 -4.702165 4 O s
69 4.266686 3 C px 71 -3.975045 3 C pz
68 -3.850903 3 C s 97 -3.743951 4 O s
70 3.522835 3 C py 39 2.525635 2 O s
10 2.158808 1 C s 64 1.632733 3 C s
Vector 58 Occ=0.000000D+00 E= 6.170168D-01
MO Center= -1.8D+00, -2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.757134 7 H pz 135 0.731646 6 H py
125 -0.480509 5 H py 126 -0.426013 5 H pz
136 -0.256643 6 H pz 83 -0.234540 3 C dxy
84 -0.207040 3 C dxz 145 -0.167148 7 H py
99 0.151713 4 O py 100 0.136013 4 O pz
Vector 59 Occ=0.000000D+00 E= 6.558604D-01
MO Center= 1.5D-01, -7.5D-02, 8.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.203569 4 O s 14 -4.836132 1 C s
64 -4.115079 3 C s 39 3.653046 2 O s
82 -3.302856 3 C dxx 72 2.825734 3 C s
84 2.738913 3 C dxz 83 -2.426119 3 C dxy
100 2.254186 4 O pz 42 -2.179465 2 O pz
Vector 60 Occ=0.000000D+00 E= 6.609715D-01
MO Center= 8.1D-02, -1.9D-02, 2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.018176 3 C dxy 85 0.923672 3 C dyy
87 -0.920267 3 C dzz 84 0.898173 3 C dxz
128 -0.751374 6 H s 138 0.751907 7 H s
99 -0.657307 4 O py 100 -0.585877 4 O pz
27 -0.543920 1 C dyy 29 0.544364 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.558970D-01
MO Center= -6.1D-01, -1.3D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.289379 1 C py 13 1.142909 1 C pz
128 0.925564 6 H s 138 -0.925511 7 H s
45 -0.827683 2 O py 41 0.766674 2 O py
46 -0.733616 2 O pz 42 0.679920 2 O pz
99 -0.588570 4 O py 130 0.552082 6 H s
Vector 62 Occ=0.000000D+00 E= 7.743069D-01
MO Center= -2.2D-01, -8.4D-02, 9.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.063435 2 O s 68 -4.915253 3 C s
97 4.318546 4 O s 98 -2.044514 4 O px
86 1.855508 3 C dyz 64 -1.780365 3 C s
10 -1.594147 1 C s 72 1.491490 3 C s
84 1.449036 3 C dxz 83 -1.283216 3 C dxy
Vector 63 Occ=0.000000D+00 E= 7.920909D-01
MO Center= 3.3D-01, -1.6D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.854419 2 O s 68 -5.833148 3 C s
101 3.973456 4 O s 39 -3.758670 2 O s
97 -3.622042 4 O s 14 -3.332631 1 C s
72 -3.069334 3 C s 10 -2.202257 1 C s
35 1.689145 2 O s 93 1.644249 4 O s
Vector 64 Occ=0.000000D+00 E= 8.121012D-01
MO Center= 4.7D-01, 4.0D-01, -4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.439061 4 O py 100 1.276386 4 O pz
103 -1.001702 4 O py 104 -0.887839 4 O pz
25 0.869147 1 C dxy 12 0.833918 1 C py
26 0.770597 1 C dxz 13 0.738572 1 C pz
41 -0.674642 2 O py 42 -0.599057 2 O pz
Vector 65 Occ=0.000000D+00 E= 8.380031D-01
MO Center= -6.7D-01, -1.6D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.390350 1 C s 40 -2.387560 2 O px
118 2.273322 5 H s 72 -2.100520 3 C s
101 -1.764206 4 O s 11 -1.448886 1 C px
44 1.404340 2 O px 73 1.341298 3 C px
64 1.326829 3 C s 28 1.290443 1 C dyz
Vector 66 Occ=0.000000D+00 E= 8.575859D-01
MO Center= 9.8D-01, 4.8D-01, -5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.461372 3 C s 43 -4.756478 2 O s
72 3.474521 3 C s 14 -3.072467 1 C s
73 -2.564696 3 C px 64 -2.246285 3 C s
98 -2.218197 4 O px 69 -1.636456 3 C px
102 1.616454 4 O px 87 -1.553597 3 C dzz
Vector 67 Occ=0.000000D+00 E= 8.629357D-01
MO Center= 5.8D-01, 4.7D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.088648 4 O s 72 -3.151216 3 C s
39 2.565067 2 O s 43 -1.804044 2 O s
14 1.664120 1 C s 40 -1.562270 2 O px
100 1.566606 4 O pz 99 -1.388859 4 O py
69 -1.345326 3 C px 97 -1.195654 4 O s
Vector 68 Occ=0.000000D+00 E= 8.802791D-01
MO Center= -6.4D-01, -3.1D-01, 3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.790498 6 H s 138 -1.789849 7 H s
12 1.746636 1 C py 130 -1.720910 6 H s
140 1.720429 7 H s 13 1.548743 1 C pz
16 -1.283474 1 C py 17 -1.138470 1 C pz
41 -1.035042 2 O py 45 0.936527 2 O py
Vector 69 Occ=0.000000D+00 E= 8.873574D-01
MO Center= -8.5D-01, -2.4D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.635439 1 C s 68 -5.401360 3 C s
40 2.979968 2 O px 14 2.555066 1 C s
11 1.794445 1 C px 97 1.678092 4 O s
27 -1.427131 1 C dyy 29 -1.413735 1 C dzz
6 -1.377884 1 C s 86 1.286035 3 C dyz
Vector 70 Occ=0.000000D+00 E= 9.023385D-01
MO Center= -6.4D-01, -2.1D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.878937 4 O s 68 -2.522133 3 C s
13 2.403655 1 C pz 118 -2.395687 5 H s
64 -2.253692 3 C s 12 -2.131483 1 C py
72 -2.059784 3 C s 43 1.904262 2 O s
42 -1.815024 2 O pz 28 -1.770354 1 C dyz
Vector 71 Occ=0.000000D+00 E= 9.368675D-01
MO Center= -2.2D-01, -1.0D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.492747 1 C dxy 26 1.323718 1 C dxz
41 -1.189832 2 O py 128 -1.107083 6 H s
138 1.106701 7 H s 42 -1.055301 2 O pz
45 0.760289 2 O py 46 0.673740 2 O pz
74 -0.658262 3 C py 99 -0.616652 4 O py
Vector 72 Occ=0.000000D+00 E= 9.791210D-01
MO Center= -1.6D+00, -2.1D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.156075 1 C s 14 6.317193 1 C s
11 4.590246 1 C px 97 -4.454376 4 O s
43 -2.792571 2 O s 44 2.178641 2 O px
71 -2.002990 3 C pz 6 -1.981278 1 C s
69 1.918990 3 C px 119 -1.822975 5 H s
Vector 73 Occ=0.000000D+00 E= 1.074898D+00
MO Center= -6.9D-01, -1.6D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.516687 3 C s 39 -4.017350 2 O s
10 -3.473457 1 C s 43 -2.977379 2 O s
64 -2.981410 3 C s 69 -2.873905 3 C px
40 2.408034 2 O px 13 2.323187 1 C pz
87 -2.309731 3 C dzz 85 -2.174623 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.079327D+00
MO Center= -1.4D+00, -4.3D-01, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.580706 1 C dyy 29 -1.575458 1 C dzz
125 1.296997 5 H py 12 -1.225370 1 C py
126 1.151493 5 H pz 25 1.101218 1 C dxy
13 -1.077995 1 C pz 139 0.983954 7 H s
26 0.978322 1 C dxz 129 -0.977359 6 H s
Vector 75 Occ=0.000000D+00 E= 1.135196D+00
MO Center= -1.3D+00, -1.5D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.364822 4 O s 43 -4.872119 2 O s
69 -4.018422 3 C px 39 -3.978568 2 O s
28 -3.591789 1 C dyz 71 3.477107 3 C pz
70 -3.081734 3 C py 101 2.636080 4 O s
68 2.339355 3 C s 64 -1.891545 3 C s
Vector 76 Occ=0.000000D+00 E= 1.190905D+00
MO Center= 5.7D-01, 2.4D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.833646 3 C s 39 12.865741 2 O s
101 -9.652563 4 O s 97 -8.151665 4 O s
69 7.201481 3 C px 64 -7.018270 3 C s
71 -6.782896 3 C pz 70 6.012947 3 C py
87 -5.046213 3 C dzz 85 -4.920127 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.191354D+00
MO Center= -1.7D+00, -2.1D-02, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.438410 6 H s 138 -3.452791 7 H s
12 3.092225 1 C py 13 2.733320 1 C pz
129 2.350966 6 H s 139 -2.337786 7 H s
145 2.143201 7 H py 136 2.089831 6 H pz
8 1.646552 1 C py 130 -1.475303 6 H s
Vector 78 Occ=0.000000D+00 E= 1.212593D+00
MO Center= -1.1D+00, -2.6D-01, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.860447 1 C s 39 -5.249027 2 O s
97 4.648685 4 O s 43 -4.248934 2 O s
118 4.181008 5 H s 69 -3.548628 3 C px
71 2.798152 3 C pz 101 2.639658 4 O s
6 -2.525972 1 C s 70 -2.479964 3 C py
Vector 79 Occ=0.000000D+00 E= 1.241980D+00
MO Center= -1.4D+00, -4.7D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.174784 1 C s 6 -8.472478 1 C s
27 -6.704751 1 C dyy 29 -6.639032 1 C dzz
43 -6.187945 2 O s 24 -5.464835 1 C dxx
97 3.477867 4 O s 39 -3.016750 2 O s
128 2.743713 6 H s 138 2.743630 7 H s
Vector 80 Occ=0.000000D+00 E= 1.262626D+00
MO Center= 3.4D-01, -4.3D-02, 4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.368541 3 C s 97 12.016053 4 O s
43 -11.505246 2 O s 39 -7.691016 2 O s
64 -7.667939 3 C s 69 -7.081216 3 C px
71 6.656542 3 C pz 70 -5.899393 3 C py
82 -5.622232 3 C dxx 87 -5.461093 3 C dzz
Vector 81 Occ=0.000000D+00 E= 1.301833D+00
MO Center= 1.0D+00, 5.3D-01, -6.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.992900 4 O dxy 113 0.879931 4 O dxz
25 -0.703124 1 C dxy 26 -0.623134 1 C dxz
12 -0.614392 1 C py 128 -0.575826 6 H s
138 0.574780 7 H s 13 -0.544468 1 C pz
114 -0.527532 4 O dyy 116 0.527574 4 O dzz
Vector 82 Occ=0.000000D+00 E= 1.335575D+00
MO Center= -1.6D+00, -1.5D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.604088 1 C s 14 4.048548 1 C s
11 -3.231319 1 C px 128 -3.216938 6 H s
138 -3.217550 7 H s 27 3.094726 1 C dyy
29 3.024408 1 C dzz 72 -2.753525 3 C s
118 -2.368203 5 H s 68 -2.309036 3 C s
Vector 83 Occ=0.000000D+00 E= 1.366199D+00
MO Center= 5.6D-01, 4.0D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.555770 2 O s 14 -3.091077 1 C s
6 -2.938774 1 C s 27 -1.937733 1 C dyy
29 -1.927350 1 C dzz 24 -1.840404 1 C dxx
43 1.801505 2 O s 118 1.751107 5 H s
128 1.269900 6 H s 138 1.270024 7 H s
Vector 84 Occ=0.000000D+00 E= 1.592144D+00
MO Center= -1.5D-01, -1.8D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.554314 1 C dxy 26 1.370961 1 C dxz
41 -0.896371 2 O py 42 -0.786410 2 O pz
56 -0.752329 2 O dyy 58 0.755209 2 O dzz
54 0.714568 2 O dxy 55 0.628147 2 O dxz
112 0.572266 4 O dxy 134 0.568315 6 H px
Vector 85 Occ=0.000000D+00 E= 1.596513D+00
MO Center= -1.4D-01, -2.2D-01, 2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.391329 3 C s 39 3.047140 2 O s
6 -1.750599 1 C s 64 -1.682359 3 C s
24 -1.639840 1 C dxx 57 -1.612537 2 O dyz
10 1.431156 1 C s 82 -1.307825 3 C dxx
40 -1.246625 2 O px 42 -1.191382 2 O pz
Vector 86 Occ=0.000000D+00 E= 1.657613D+00
MO Center= 2.8D-01, -9.2D-02, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.264038 2 O dxy 25 1.125405 1 C dxy
55 1.120447 2 O dxz 26 0.997510 1 C dxz
128 -0.695883 6 H s 138 0.695655 7 H s
114 -0.494157 4 O dyy 116 0.494071 4 O dzz
112 -0.385739 4 O dxy 113 -0.341838 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.758279D+00
MO Center= -5.8D-02, -2.1D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.717032 2 O s 43 2.068201 2 O s
40 -1.870220 2 O px 6 -1.615247 1 C s
97 -1.541318 4 O s 24 -1.457238 1 C dxx
68 -1.449135 3 C s 11 -1.385005 1 C px
35 -1.199753 2 O s 72 -1.167337 3 C s
Vector 88 Occ=0.000000D+00 E= 2.035061D+00
MO Center= 5.9D-01, 8.6D-02, -9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.457764 2 O s 97 10.221891 4 O s
64 -9.109487 3 C s 84 8.913040 3 C dxz
83 -7.899639 3 C dxy 86 7.487096 3 C dyz
82 -6.439927 3 C dxx 87 -5.863020 3 C dzz
85 -4.957040 3 C dyy 40 3.580626 2 O px
Vector 89 Occ=0.000000D+00 E= 2.106876D+00
MO Center= 6.7D-01, 1.8D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.397194 3 C dxy 84 2.126146 3 C dxz
85 1.875299 3 C dyy 87 -1.876856 3 C dzz
99 -1.476816 4 O py 41 1.430195 2 O py
100 -1.308493 4 O pz 42 1.267203 2 O pz
112 0.996369 4 O dxy 113 0.882905 4 O dxz
Vector 90 Occ=0.000000D+00 E= 2.134177D+00
MO Center= 7.0D-01, 2.1D-01, -2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.404568 3 C s 82 2.295122 3 C dxx
86 2.107085 3 C dyz 39 -1.939838 2 O s
43 -1.801183 2 O s 87 -1.618151 3 C dzz
85 -1.363690 3 C dyy 98 -1.316937 4 O px
115 1.315898 4 O dyz 42 1.233668 2 O pz
Vector 91 Occ=0.000000D+00 E= 2.225434D+00
MO Center= 1.5D-01, -1.8D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.791292 2 O s 68 -4.332404 3 C s
40 2.383181 2 O px 69 2.352623 3 C px
43 2.258608 2 O s 71 -1.931503 3 C pz
70 1.711806 3 C py 84 -1.700739 3 C dxz
55 -1.678479 2 O dxz 82 1.677251 3 C dxx
Vector 92 Occ=0.000000D+00 E= 2.312084D+00
MO Center= -1.3D+00, -4.1D-02, 4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.470726 6 H s 138 -2.470179 7 H s
12 1.369563 1 C py 13 1.215030 1 C pz
127 -1.012039 6 H s 137 1.011841 7 H s
136 0.810833 6 H pz 145 0.814593 7 H py
16 -0.667076 1 C py 130 -0.638355 6 H s
Vector 93 Occ=0.000000D+00 E= 2.357609D+00
MO Center= 9.3D-01, 4.0D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.450168 4 O s 39 8.738221 2 O s
69 6.360965 3 C px 43 6.324958 2 O s
71 -5.461236 3 C pz 101 -5.158980 4 O s
70 4.840090 3 C py 98 2.743401 4 O px
42 -2.229167 2 O pz 100 -2.189172 4 O pz
Vector 94 Occ=0.000000D+00 E= 2.470153D+00
MO Center= -6.2D-01, -8.0D-02, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.741213 4 O s 118 2.435741 5 H s
82 -2.145089 3 C dxx 10 -1.857386 1 C s
64 -1.845828 3 C s 65 -1.798889 3 C px
71 1.793348 3 C pz 14 -1.768168 1 C s
84 1.760740 3 C dxz 100 1.743335 4 O pz
Vector 95 Occ=0.000000D+00 E= 2.518342D+00
MO Center= 4.7D-01, 1.4D-01, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.443186 3 C py 67 1.278076 3 C pz
128 -1.021248 6 H s 138 1.020623 7 H s
62 -0.917154 3 C py 70 -0.849175 3 C py
63 -0.812499 3 C pz 71 -0.753132 3 C pz
12 -0.728309 1 C py 13 -0.645467 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.544695D+00
MO Center= 1.3D-01, -7.1D-02, 8.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.441565 4 O s 118 2.877250 5 H s
64 -1.977025 3 C s 6 -1.734004 1 C s
69 -1.695552 3 C px 84 1.558213 3 C dxz
82 -1.425948 3 C dxx 83 -1.380785 3 C dxy
98 -1.384184 4 O px 67 1.235749 3 C pz
Vector 97 Occ=0.000000D+00 E= 2.696092D+00
MO Center= -4.5D-01, -4.6D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.501387 2 O s 43 -3.441594 2 O s
14 2.236716 1 C s 10 2.209620 1 C s
58 -2.207767 2 O dzz 53 -2.159892 2 O dxx
56 -2.166226 2 O dyy 97 1.585369 4 O s
68 1.248800 3 C s 35 -1.176993 2 O s
Vector 98 Occ=0.000000D+00 E= 2.746143D+00
MO Center= -1.0D+00, -1.3D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.803382 2 O s 6 -4.229346 1 C s
14 4.215563 1 C s 118 3.885633 5 H s
128 3.665978 6 H s 138 3.665903 7 H s
27 -2.266881 1 C dyy 29 -2.264358 1 C dzz
24 -2.168061 1 C dxx 101 -1.478576 4 O s
Vector 99 Occ=0.000000D+00 E= 2.812975D+00
MO Center= 9.9D-01, 5.5D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.304272 4 O s 39 -2.527285 2 O s
116 -2.362716 4 O dzz 111 -2.299825 4 O dxx
114 -2.308067 4 O dyy 101 -1.783466 4 O s
65 1.674578 3 C px 72 1.660219 3 C s
93 -1.625815 4 O s 67 -1.481693 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.820367D+00
MO Center= 1.4D-01, 4.9D-02, -5.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.020428 3 C dxy 128 0.952816 6 H s
138 -0.949622 7 H s 78 0.905264 3 C dxz
27 0.499615 1 C dyy 29 -0.500394 1 C dzz
79 -0.486200 3 C dyy 81 0.486001 3 C dzz
12 0.449155 1 C py 13 0.399615 1 C pz
Vector 101 Occ=0.000000D+00 E= 2.890539D+00
MO Center= -1.5D+00, -1.8D-01, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.033053 6 H s 138 -2.033890 7 H s
12 1.030723 1 C py 25 -1.035444 1 C dxy
13 0.913460 1 C pz 26 -0.917471 1 C dxz
19 0.838914 1 C dxy 8 0.797166 1 C py
27 0.757414 1 C dyy 29 -0.757226 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.916381D+00
MO Center= -1.0D+00, -1.7D-01, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.711145 6 H s 138 2.710454 7 H s
97 2.667613 4 O s 6 -1.799585 1 C s
28 -1.354781 1 C dyz 27 -1.194754 1 C dyy
29 -1.031588 1 C dzz 40 -0.925810 2 O px
14 0.860200 1 C s 10 -0.786309 1 C s
Vector 103 Occ=0.000000D+00 E= 2.956132D+00
MO Center= -4.5D-01, -6.0D-02, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.093689 4 O s 118 -3.408497 5 H s
39 -2.865368 2 O s 6 2.088303 1 C s
128 -1.859975 6 H s 138 -1.860394 7 H s
69 -1.715489 3 C px 43 -1.650312 2 O s
10 1.493906 1 C s 71 1.464753 3 C pz
Vector 104 Occ=0.000000D+00 E= 3.061757D+00
MO Center= -1.3D-01, 3.4D-03, -3.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.916701 1 C dxy 26 0.813004 1 C dxz
79 0.751868 3 C dyy 81 -0.752112 3 C dzz
19 -0.666399 1 C dxy 20 -0.591445 1 C dxz
54 0.442012 2 O dxy 55 0.391512 2 O dxz
12 0.367450 1 C py 13 0.326306 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.071438D+00
MO Center= -4.2D-01, -7.8D-02, 8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.060891 1 C s 39 -2.059731 2 O s
11 1.161808 1 C px 40 1.115075 2 O px
80 -0.936341 3 C dyz 58 0.890784 2 O dzz
14 0.880362 1 C s 28 0.844785 1 C dyz
56 0.833169 2 O dyy 128 -0.809208 6 H s
Vector 106 Occ=0.000000D+00 E= 3.125602D+00
MO Center= -8.3D-01, -1.4D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.754392 1 C s 97 -3.422177 4 O s
40 2.950035 2 O px 6 -2.743103 1 C s
11 2.582272 1 C px 69 2.165875 3 C px
27 -2.022857 1 C dyy 7 1.910331 1 C px
29 -1.902030 1 C dzz 71 -1.818618 3 C pz
Vector 107 Occ=0.000000D+00 E= 3.185237D+00
MO Center= -3.6D-01, -5.3D-02, 6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.973791 3 C dxy 78 0.863120 3 C dxz
25 -0.792286 1 C dxy 26 -0.701206 1 C dxz
27 -0.613446 1 C dyy 29 0.613618 1 C dzz
19 0.603396 1 C dxy 20 0.534387 1 C dxz
8 0.439093 1 C py 21 0.421978 1 C dyy
Vector 108 Occ=0.000000D+00 E= 3.248152D+00
MO Center= -1.1D+00, -2.4D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.545544 4 O s 68 2.164999 3 C s
64 -1.849079 3 C s 69 -1.829035 3 C px
26 1.593157 1 C dxz 39 -1.459489 2 O s
87 -1.460372 3 C dzz 25 -1.411316 1 C dxy
9 -1.369697 1 C pz 85 -1.341673 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.273713D+00
MO Center= -7.6D-01, -2.7D-01, 3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.715242 2 O s 97 -8.957963 4 O s
69 4.528312 3 C px 71 -3.774878 3 C pz
70 3.345558 3 C py 43 3.003373 2 O s
118 2.540267 5 H s 101 -1.958135 4 O s
9 -1.616761 1 C pz 68 -1.623951 3 C s
Vector 110 Occ=0.000000D+00 E= 3.300409D+00
MO Center= -1.5D+00, -2.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.410584 6 H s 138 -3.410815 7 H s
8 2.691380 1 C py 9 2.385682 1 C pz
12 2.002786 1 C py 13 1.775969 1 C pz
145 1.595200 7 H py 136 1.563321 6 H pz
27 1.354587 1 C dyy 29 -1.354249 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.431934D+00
MO Center= -3.4D-01, -1.3D-01, 1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.887773 2 O s 97 -5.299845 4 O s
69 3.210782 3 C px 71 -2.734375 3 C pz
70 2.423352 3 C py 43 2.286797 2 O s
101 -2.211634 4 O s 65 2.144655 3 C px
42 -1.905680 2 O pz 7 -1.803453 1 C px
Vector 112 Occ=0.000000D+00 E= 3.481469D+00
MO Center= -5.9D-01, -6.8D-02, 7.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.288051 2 O s 97 -6.084697 4 O s
68 3.315868 3 C s 71 -2.982463 3 C pz
69 2.726305 3 C px 70 2.643215 3 C py
118 -2.399395 5 H s 101 -2.346207 4 O s
28 -2.221840 1 C dyz 42 -1.834119 2 O pz
Vector 113 Occ=0.000000D+00 E= 3.549820D+00
MO Center= -1.8D+00, -2.3D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.727494 7 H pz 132 0.702956 6 H py
122 -0.527173 5 H py 146 -0.523613 7 H pz
135 -0.502164 6 H py 123 -0.467345 5 H pz
125 0.394458 5 H py 126 0.349712 5 H pz
133 -0.247160 6 H pz 136 0.209101 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.658020D+00
MO Center= -8.0D-02, -7.4D-02, 8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.855504 2 O s 84 2.673352 3 C dxz
68 -2.584901 3 C s 83 -2.369341 3 C dxy
97 -2.242639 4 O s 86 1.958090 3 C dyz
69 1.617969 3 C px 71 -1.482757 3 C pz
43 1.394285 2 O s 70 1.314165 3 C py
Vector 115 Occ=0.000000D+00 E= 3.684603D+00
MO Center= -1.8D+00, -2.2D-02, 2.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.771761 6 H px 141 -0.771757 7 H px
134 -0.614390 6 H px 144 0.614439 7 H px
25 -0.593283 1 C dxy 26 -0.525769 1 C dxz
19 0.507193 1 C dxy 20 0.449570 1 C dxz
12 -0.436825 1 C py 13 -0.386848 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.794546D+00
MO Center= -1.2D+00, -2.4D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.032082 2 O s 68 -2.851974 3 C s
97 -1.993505 4 O s 43 1.973938 2 O s
69 1.895360 3 C px 71 -1.770176 3 C pz
70 1.568709 3 C py 84 1.403737 3 C dxz
83 -1.243957 3 C dxy 101 -1.174358 4 O s
Vector 117 Occ=0.000000D+00 E= 3.847185D+00
MO Center= -1.8D+00, -5.1D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.763668 1 C py 122 0.711933 5 H py
125 -0.707678 5 H py 13 0.675003 1 C pz
123 0.631263 5 H pz 126 -0.627169 5 H pz
25 -0.596011 1 C dxy 19 0.539692 1 C dxy
26 -0.527682 1 C dxz 20 0.477670 1 C dxz
Vector 118 Occ=0.000000D+00 E= 3.850090D+00
MO Center= -1.7D+00, 1.8D-02, -1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.075413 1 C s 28 1.001413 1 C dyz
13 0.885291 1 C pz 143 0.817341 7 H pz
146 -0.815856 7 H pz 132 -0.802880 6 H py
12 -0.782849 1 C py 135 0.786321 6 H py
22 -0.571816 1 C dyz 43 -0.557381 2 O s
Vector 119 Occ=0.000000D+00 E= 3.910155D+00
MO Center= -1.7D+00, -3.5D-01, 4.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.331193 2 O s 68 -3.078908 3 C s
43 2.609849 2 O s 10 -1.816545 1 C s
97 -1.595910 4 O s 11 -1.513941 1 C px
71 -1.322042 3 C pz 69 1.291558 3 C px
70 1.171675 3 C py 72 -1.068682 3 C s
Vector 120 Occ=0.000000D+00 E= 4.222084D+00
MO Center= -1.5D+00, -3.1D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.139471 1 C s 6 1.785347 1 C s
27 1.493185 1 C dyy 29 1.472170 1 C dzz
39 -1.038548 2 O s 118 -1.016049 5 H s
128 -0.982480 6 H s 138 -0.982600 7 H s
119 -0.917116 5 H s 97 -0.911481 4 O s
Vector 121 Occ=0.000000D+00 E= 4.681818D+00
MO Center= 4.7D-01, -7.8D-02, 8.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.989697 2 O py 38 0.877061 2 O pz
41 -0.791246 2 O py 33 -0.779387 2 O py
42 -0.701235 2 O pz 95 0.697227 4 O py
34 -0.690686 2 O pz 96 0.617884 4 O pz
91 -0.554995 4 O py 130 -0.508693 6 H s
Vector 122 Occ=0.000000D+00 E= 4.771682D+00
MO Center= 1.1D+00, 5.4D-01, -6.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.184005 4 O px 72 1.058666 3 C s
90 -0.927398 4 O px 96 0.726284 4 O pz
14 -0.716965 1 C s 73 -0.662061 3 C px
98 -0.659941 4 O px 95 -0.643471 4 O py
69 0.618639 3 C px 92 -0.564690 4 O pz
Vector 123 Occ=0.000000D+00 E= 4.774159D+00
MO Center= 5.1D-01, 2.5D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.891025 4 O py 96 0.789415 4 O pz
91 -0.707111 4 O py 92 -0.626473 4 O pz
37 -0.622047 2 O py 38 -0.551310 2 O pz
33 0.485700 2 O py 128 -0.453694 6 H s
138 0.453822 7 H s 8 -0.448677 1 C py
Vector 124 Occ=0.000000D+00 E= 4.787261D+00
MO Center= -1.3D+00, -1.8D-03, 2.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.048312 1 C py 9 0.929235 1 C pz
128 0.844546 6 H s 138 -0.844583 7 H s
142 0.803869 7 H py 133 0.775945 6 H pz
21 0.642586 1 C dyy 23 -0.642640 1 C dzz
19 -0.454502 1 C dxy 129 -0.423745 6 H s
Vector 125 Occ=0.000000D+00 E= 4.832765D+00
MO Center= -1.6D+00, -4.2D-01, 4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.730153 2 O s 118 -1.279216 5 H s
9 1.174910 1 C pz 22 -1.125466 1 C dyz
8 -1.041562 1 C py 123 0.707110 5 H pz
20 -0.698186 1 C dxz 28 -0.633943 1 C dyz
128 0.636381 6 H s 138 0.636293 7 H s
Vector 126 Occ=0.000000D+00 E= 4.927294D+00
MO Center= -1.7D-01, -3.4D-01, 3.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.609892 1 C s 68 1.559391 3 C s
43 -1.413710 2 O s 72 1.161532 3 C s
36 -1.111706 2 O px 32 0.890232 2 O px
38 -0.776658 2 O pz 64 -0.739388 3 C s
14 -0.731673 1 C s 37 0.688186 2 O py
Vector 127 Occ=0.000000D+00 E= 5.753475D+00
MO Center= 5.5D-01, 2.5D-03, -2.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.865996 3 C px 67 -1.684048 3 C pz
66 1.492494 3 C py 36 1.221693 2 O px
38 -1.082992 2 O pz 68 1.070065 3 C s
64 -1.016077 3 C s 37 0.959809 2 O py
97 0.914445 4 O s 94 0.906435 4 O px
Vector 128 Occ=0.000000D+00 E= 6.333616D+00
MO Center= 9.3D-01, 3.0D-01, -3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.333106 3 C s 97 -6.196360 4 O s
84 -5.180720 3 C dxz 39 -4.920991 2 O s
82 4.884976 3 C dxx 83 4.591455 3 C dxy
87 4.308618 3 C dzz 68 -4.102894 3 C s
86 -4.117413 3 C dyz 85 3.810240 3 C dyy
Vector 129 Occ=0.000000D+00 E= 6.407732D+00
MO Center= 1.4D+00, 6.5D-01, -7.3D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.093380 4 O dxy 107 0.968902 4 O dxz
108 -0.607933 4 O dyy 110 0.607983 4 O dzz
112 -0.544112 4 O dxy 113 -0.482190 4 O dxz
114 0.302468 4 O dyy 116 -0.302481 4 O dzz
48 -0.271901 2 O dxy 49 -0.240937 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.424238D+00
MO Center= 1.4D+00, 6.8D-01, -7.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.396173 4 O dyz 115 -0.803048 4 O dyz
10 0.720428 1 C s 107 -0.659820 4 O dxz
106 0.584543 4 O dxy 105 -0.571942 4 O dxx
97 0.544486 4 O s 86 0.523811 3 C dyz
64 -0.493529 3 C s 43 -0.490672 2 O s
Vector 131 Occ=0.000000D+00 E= 6.593538D+00
MO Center= 1.4D-01, -3.1D-01, 3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.784508 2 O dyy 52 0.784574 2 O dzz
48 0.728394 2 O dxy 49 0.645035 2 O dxz
106 0.522710 4 O dxy 56 0.508360 2 O dyy
58 -0.508476 2 O dzz 107 0.463041 4 O dxz
54 -0.455016 2 O dxy 128 -0.412402 6 H s
Vector 132 Occ=0.000000D+00 E= 6.622864D+00
MO Center= 2.4D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.167946 2 O s 51 1.643001 2 O dyz
57 -1.180963 2 O dyz 65 0.772725 3 C px
42 -0.745384 2 O pz 69 0.746784 3 C px
41 0.660272 2 O py 97 -0.658837 4 O s
68 0.637071 3 C s 101 -0.634428 4 O s
Vector 133 Occ=0.000000D+00 E= 6.642667D+00
MO Center= 4.7D-01, -6.3D-02, 7.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.143824 2 O dxy 49 1.013882 2 O dxz
54 -0.790109 2 O dxy 55 -0.700341 2 O dxz
108 -0.512743 4 O dyy 110 0.512647 4 O dzz
106 -0.438757 4 O dxy 107 -0.388927 4 O dxz
114 0.337101 4 O dyy 116 -0.337062 4 O dzz
Vector 134 Occ=0.000000D+00 E= 6.804181D+00
MO Center= 8.9D-01, 2.7D-01, -3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.298925 2 O s 43 1.426294 2 O s
97 -1.208711 4 O s 69 1.040429 3 C px
71 -0.975972 3 C pz 82 -0.882830 3 C dxx
70 0.864953 3 C py 101 -0.814568 4 O s
98 0.769318 4 O px 42 -0.753694 2 O pz
Vector 135 Occ=0.000000D+00 E= 6.955706D+00
MO Center= 8.0D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.009788 3 C dxy 84 0.894920 3 C dxz
85 0.816945 3 C dyy 87 -0.816744 3 C dzz
106 -0.756087 4 O dxy 112 0.750537 4 O dxy
107 -0.669914 4 O dxz 113 0.664886 4 O dxz
99 -0.643185 4 O py 54 0.628529 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.004943D+00
MO Center= 5.8D-01, 4.8D-02, -5.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.143314 4 O s 39 -2.760716 2 O s
69 -2.311304 3 C px 71 2.076884 3 C pz
43 -1.982674 2 O s 40 -1.915880 2 O px
101 1.851953 4 O s 70 -1.840653 3 C py
55 1.547025 2 O dxz 65 -1.487749 3 C px
Vector 137 Occ=0.000000D+00 E= 7.097637D+00
MO Center= 4.7D-01, -5.3D-02, 6.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.982658 3 C s 97 1.599198 4 O s
87 -1.158904 3 C dzz 39 1.151226 2 O s
43 -1.131690 2 O s 85 -1.072666 3 C dyy
6 -0.937089 1 C s 98 -0.910880 4 O px
47 -0.881902 2 O dxx 53 0.711335 2 O dxx
Vector 138 Occ=0.000000D+00 E= 7.122465D+00
MO Center= 4.8D-01, -4.4D-02, 4.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.841533 3 C s 64 1.412020 3 C s
97 1.234687 4 O s 82 -0.966804 3 C dxx
53 -0.953328 2 O dxx 86 -0.911343 3 C dyz
6 0.905022 1 C s 79 -0.899775 3 C dyy
76 -0.875002 3 C dxx 81 -0.843102 3 C dzz
Vector 139 Occ=0.000000D+00 E= 8.531436D+00
MO Center= -1.5D+00, -2.8D-01, 3.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.926714 1 C s 6 6.192708 1 C s
18 -3.182110 1 C dxx 21 -3.179992 1 C dyy
23 -3.179891 1 C dzz 27 -2.723606 1 C dyy
29 -2.729383 1 C dzz 24 -2.692961 1 C dxx
2 -1.802750 1 C s 43 -0.957402 2 O s
Vector 140 Occ=0.000000D+00 E= 8.686860D+00
MO Center= 7.1D-01, 1.3D-01, -1.5D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.688180 3 C s 64 4.323866 3 C s
82 -3.728951 3 C dxx 87 -3.642230 3 C dzz
85 -3.548080 3 C dyy 76 -3.060624 3 C dxx
81 -3.046512 3 C dzz 79 -3.024312 3 C dyy
43 -2.503488 2 O s 60 -1.693838 3 C s
Vector 141 Occ=0.000000D+00 E= 1.741771D+01
MO Center= 9.9D-01, 3.5D-01, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.496202 4 O s 97 5.181154 4 O s
35 4.541452 2 O s 105 -2.755251 4 O dxx
108 -2.763874 4 O dyy 110 -2.761772 4 O dzz
111 -2.187758 4 O dxx 114 -2.196155 4 O dyy
116 -2.184513 4 O dzz 39 2.140868 2 O s
Vector 142 Occ=0.000000D+00 E= 1.755144D+01
MO Center= 4.2D-01, -1.1D-01, 1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.637773 2 O s 97 -6.332444 4 O s
35 6.038066 2 O s 93 -3.861717 4 O s
50 -2.776659 2 O dyy 52 -2.778557 2 O dzz
47 -2.754785 2 O dxx 53 -2.546870 2 O dxx
56 -2.491212 2 O dyy 58 -2.480406 2 O dzz
Vector 143 Occ=0.000000D+00 E= 3.473897D+01
MO Center= -1.5D+00, -2.6D-01, 2.9D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.991176 1 C s 6 5.380480 1 C s
2 -4.395840 1 C s 24 -2.859540 1 C dxx
27 -2.785594 1 C dyy 29 -2.792529 1 C dzz
18 -2.680748 1 C dxx 21 -2.673470 1 C dyy
23 -2.673088 1 C dzz 68 -2.677539 3 C s
Vector 144 Occ=0.000000D+00 E= 3.517783D+01
MO Center= 6.1D-01, 1.1D-01, -1.2D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.911060 3 C s 64 5.027385 3 C s
60 -4.447469 3 C s 43 -3.352877 2 O s
85 -3.220023 3 C dyy 87 -3.153195 3 C dzz
82 -3.082971 3 C dxx 79 -2.707487 3 C dyy
81 -2.687875 3 C dzz 76 -2.663051 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.695378D+01
MO Center= 1.2D+00, 4.9D-01, -5.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.957920 4 O s 93 4.789163 4 O s
89 -3.927432 4 O s 35 2.624187 2 O s
88 2.449264 4 O s 114 -2.213784 4 O dyy
111 -2.200311 4 O dxx 116 -2.202367 4 O dzz
105 -2.131851 4 O dxx 108 -2.135878 4 O dyy
Vector 146 Occ=0.000000D+00 E= 6.771780D+01
MO Center= 2.4D-01, -2.6D-01, 2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.092381 2 O s 97 -5.857263 4 O s
35 4.532205 2 O s 31 -3.984045 2 O s
53 -2.572789 2 O dxx 56 -2.502724 2 O dyy
58 -2.494806 2 O dzz 69 2.506826 3 C px
30 2.461711 2 O s 71 -2.237512 3 C pz
center of mass
--------------
x = 0.21753929 y = 0.04172984 z = -0.04707802
moments of inertia (a.u.)
------------------
117.295386973638 -87.186768549116 98.366934151934
-87.186768549116 341.634209615472 52.334395326761
98.366934151934 52.334395326761 328.968060286226
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -0.992597 -1.108714 -1.108714 1.224832
1 0 1 0 -0.163619 -0.335498 -0.335498 0.507376
1 0 0 1 0.184567 0.378556 0.378556 -0.572545
2 2 0 0 -8.273743 -83.117972 -83.117972 157.962201
2 1 1 0 0.909086 -22.866414 -22.866414 46.641915
2 1 0 1 -1.025456 25.798498 25.798498 -52.622452
2 0 2 0 -14.272715 -21.848876 -21.848876 29.425037
2 0 1 1 0.070255 13.314999 13.314999 -26.559742
2 0 0 2 -14.289859 -25.071347 -25.071347 35.852835
Line search:
step= 1.00 grad=-1.4D-02 hess= 8.0D-03 energy= -228.202332 mode=downhill
new step= 0.88 predicted energy= -228.202447
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.53954240 -0.27912488 0.31487688
2 O 8.0000 -0.03835173 -0.47807945 0.53947161
3 C 6.0000 0.70979823 0.13371891 -0.15084971
4 O 8.0000 1.42896018 0.71366542 -0.80522944
5 H 1.0000 -1.98471148 -0.93353297 1.05294280
6 H 1.0000 -1.77894587 -0.59682308 -0.69392653
7 H 1.0000 -1.77907500 0.76044863 0.50941085
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 113.3562415662
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1407713614 0.4579646365 -0.5167881978
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 37.8
Time prior to 1st pass: 37.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2022973638 -3.42D+02 1.59D-04 1.16D-03 38.5
d= 0,ls=0.0,diis 2 -228.2024247391 -1.27D-04 6.29D-05 1.58D-04 39.1
d= 0,ls=0.0,diis 3 -228.2024037293 2.10D-05 4.60D-05 3.80D-04 39.7
d= 0,ls=0.0,diis 4 -228.2024359044 -3.22D-05 9.53D-06 1.27D-05 40.4
d= 0,ls=0.0,diis 5 -228.2024370786 -1.17D-06 2.34D-06 7.17D-07 41.0
d= 0,ls=0.0,diis 6 -228.2024371536 -7.51D-08 5.23D-07 2.12D-08 41.6
Total DFT energy = -228.202437153629
One electron energy = -526.119949997825
Coulomb energy = 213.379943175261
Exchange-Corr. energy = -28.818671897259
Nuclear repulsion energy = 113.356241566194
Numeric. integr. density = 29.999996524050
Total iterative time = 3.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.953232D+01
MO Center= -3.8D-02, -4.8D-01, 5.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552702 2 O s 31 0.463187 2 O s
39 0.040066 2 O s
Vector 2 Occ=2.000000D+00 E=-1.950015D+01
MO Center= 1.4D+00, 7.1D-01, -8.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552646 4 O s 89 0.463404 4 O s
97 0.042211 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065574D+01
MO Center= 7.1D-01, 1.3D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564983 3 C s 60 0.453122 3 C s
68 0.092811 3 C s 64 0.031753 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050045D+01
MO Center= -1.5D+00, -2.8D-01, 3.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565196 1 C s 2 0.453385 1 C s
10 0.062722 1 C s 6 0.031656 1 C s
Vector 5 Occ=2.000000D+00 E=-1.476427D+00
MO Center= 2.5D-01, -1.7D-01, 1.9D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.461606 2 O s 64 0.289432 3 C s
39 0.195915 2 O s 93 0.171199 4 O s
31 -0.154193 2 O s 68 0.132825 3 C s
60 -0.110186 3 C s 30 -0.100431 2 O s
59 -0.076200 3 C s 38 -0.068574 2 O pz
Vector 6 Occ=2.000000D+00 E=-1.428358D+00
MO Center= 1.0D+00, 4.0D-01, -4.5D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.460844 4 O s 97 0.264811 4 O s
35 -0.227819 2 O s 39 -0.156471 2 O s
89 -0.156983 4 O s 64 0.130896 3 C s
68 0.101798 3 C s 88 -0.102084 4 O s
61 0.099956 3 C px 65 0.093714 3 C px
Vector 7 Occ=2.000000D+00 E=-1.032523D+00
MO Center= -8.1D-01, -3.5D-01, 3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.373999 1 C s 36 -0.237639 2 O px
64 -0.224630 3 C s 32 -0.161053 2 O px
2 -0.133949 1 C s 40 -0.130657 2 O px
10 0.129372 1 C s 97 0.100953 4 O s
1 -0.089380 1 C s 39 0.078728 2 O s
Vector 8 Occ=2.000000D+00 E=-8.646294D-01
MO Center= -6.1D-01, -2.4D-01, 2.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.308000 3 C s 39 -0.290618 2 O s
35 -0.277747 2 O s 6 0.251720 1 C s
97 -0.181784 4 O s 38 -0.160460 2 O pz
37 0.142202 2 O py 93 -0.128477 4 O s
34 -0.116670 2 O pz 36 0.105810 2 O px
Vector 9 Occ=2.000000D+00 E=-8.163871D-01
MO Center= 3.3D-01, -4.3D-02, 4.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.216132 2 O py 38 0.191535 2 O pz
66 0.179448 3 C py 41 0.167039 2 O py
67 0.159027 3 C pz 42 0.148028 2 O pz
33 0.145152 2 O py 95 0.140428 4 O py
34 0.128632 2 O pz 62 0.127970 3 C py
Vector 10 Occ=2.000000D+00 E=-8.130580D-01
MO Center= -4.6D-02, -1.2D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.194995 2 O px 65 0.176514 3 C px
6 0.166409 1 C s 40 0.144088 2 O px
94 0.136172 4 O px 38 0.129695 2 O pz
32 0.128362 2 O px 7 -0.125855 1 C px
61 0.122675 3 C px 37 -0.114929 2 O py
Vector 11 Occ=2.000000D+00 E=-8.029958D-01
MO Center= 1.3D+00, 7.0D-01, -7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.349838 4 O s 93 0.324167 4 O s
64 -0.234094 3 C s 94 0.203183 4 O px
96 -0.198991 4 O pz 95 0.176357 4 O py
90 0.149439 4 O px 92 -0.145496 4 O pz
91 0.128947 4 O py 65 -0.120974 3 C px
Vector 12 Occ=2.000000D+00 E=-7.067576D-01
MO Center= -2.9D-01, 1.4D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.199421 4 O py 96 0.176723 4 O pz
8 -0.169693 1 C py 9 -0.150385 1 C pz
99 0.144035 4 O py 128 0.143652 6 H s
138 -0.143682 7 H s 91 0.135547 4 O py
100 0.127639 4 O pz 4 -0.120863 1 C py
Vector 13 Occ=2.000000D+00 E=-6.971785D-01
MO Center= 2.8D-01, 1.2D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.246961 4 O px 98 0.177651 4 O px
90 0.168192 4 O px 96 0.149960 4 O pz
36 -0.141688 2 O px 95 -0.132879 4 O py
118 -0.129145 5 H s 7 0.122810 1 C px
100 0.110976 4 O pz 40 -0.102864 2 O px
Vector 14 Occ=2.000000D+00 E=-6.593016D-01
MO Center= -1.1D+00, -3.4D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.215691 5 H s 9 0.202501 1 C pz
8 -0.179444 1 C py 39 -0.152057 2 O s
5 0.147120 1 C pz 117 0.145295 5 H s
38 -0.141085 2 O pz 4 -0.130369 1 C py
13 0.125050 1 C pz 37 0.124994 2 O py
Vector 15 Occ=2.000000D+00 E=-6.373538D-01
MO Center= -3.7D-01, -2.3D-02, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213711 2 O py 38 0.189376 2 O pz
41 0.174153 2 O py 95 -0.172558 4 O py
42 0.154326 2 O pz 96 -0.152915 4 O pz
8 -0.150004 1 C py 128 0.149008 6 H s
138 -0.149062 7 H s 33 0.144690 2 O py
Vector 16 Occ=0.000000D+00 E=-2.990549D-01
MO Center= 3.0D-01, 5.8D-02, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.375739 3 C px 65 0.280998 3 C px
11 0.274005 1 C px 39 -0.259664 2 O s
7 0.235794 1 C px 10 0.232662 1 C s
98 -0.207775 4 O px 67 0.197662 3 C pz
71 0.197525 3 C pz 6 0.188431 1 C s
Vector 17 Occ=0.000000D+00 E=-2.532651D-01
MO Center= 6.7D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458284 3 C py 71 0.406143 3 C pz
66 0.326682 3 C py 67 0.289506 3 C pz
99 -0.248490 4 O py 41 -0.220624 2 O py
100 -0.220207 4 O pz 95 -0.204645 4 O py
62 0.201831 3 C py 42 -0.195521 2 O pz
Vector 18 Occ=0.000000D+00 E=-2.428678D-01
MO Center= 3.8D-02, 1.0D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.451291 3 C s 39 0.444791 2 O s
68 -0.426805 3 C s 97 0.286346 4 O s
11 -0.278970 1 C px 15 -0.224248 1 C px
35 0.224744 2 O s 120 -0.202587 5 H s
119 -0.175255 5 H s 98 -0.166207 4 O px
Vector 19 Occ=0.000000D+00 E=-1.645293D-01
MO Center= -1.4D+00, 3.4D-02, -3.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.439674 1 C s 10 1.008533 1 C s
72 -0.850279 3 C s 130 -0.648514 6 H s
140 -0.648525 7 H s 11 0.430541 1 C px
15 0.403647 1 C px 43 -0.367580 2 O s
39 -0.335568 2 O s 129 -0.316884 6 H s
Vector 20 Occ=0.000000D+00 E=-1.376322D-01
MO Center= -6.2D-01, -4.5D-01, 5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.307895 3 C s 14 1.149787 1 C s
68 0.797784 3 C s 120 -0.776356 5 H s
130 -0.604489 6 H s 140 -0.604713 7 H s
10 0.598898 1 C s 15 -0.526133 1 C px
11 -0.432508 1 C px 119 -0.408922 5 H s
Vector 21 Occ=0.000000D+00 E=-1.222141D-01
MO Center= -9.5D-01, 2.1D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.379515 6 H s 140 -1.379298 7 H s
74 -0.325186 3 C py 75 -0.288447 3 C pz
129 0.240839 6 H s 139 -0.240704 7 H s
16 0.230609 1 C py 17 0.204465 1 C pz
12 0.165717 1 C py 13 0.146965 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.187689D-01
MO Center= -7.4D-01, -5.4D-01, 6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.355368 5 H s 130 -0.726877 6 H s
140 -0.727059 7 H s 68 0.496097 3 C s
75 0.486314 3 C pz 74 -0.431208 3 C py
72 0.421347 3 C s 43 -0.404242 2 O s
129 -0.208375 6 H s 139 -0.208303 7 H s
Vector 23 Occ=0.000000D+00 E=-9.834810D-02
MO Center= -1.3D+00, -2.7D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.098152 5 H s 17 -1.705791 1 C pz
130 -1.521346 6 H s 140 -1.522254 7 H s
16 1.512840 1 C py 119 1.268158 5 H s
10 0.997912 1 C s 14 0.896170 1 C s
72 -0.852035 3 C s 129 -0.769512 6 H s
Vector 24 Occ=0.000000D+00 E=-8.179331D-02
MO Center= -8.7D-01, -1.3D-01, 1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.953832 6 H s 140 -2.952994 7 H s
16 1.531998 1 C py 17 1.358982 1 C pz
129 1.233084 6 H s 139 -1.232583 7 H s
74 0.632526 3 C py 75 0.561069 3 C pz
12 0.469253 1 C py 13 0.416266 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.671679D-02
MO Center= -7.9D-01, -4.7D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.802455 1 C py 17 1.596778 1 C pz
130 1.201644 6 H s 140 -1.202689 7 H s
129 0.968841 6 H s 139 -0.969082 7 H s
74 -0.862551 3 C py 75 -0.763223 3 C pz
12 0.295311 1 C py 13 0.261793 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.578123D-02
MO Center= 6.1D-01, 8.6D-01, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.385389 4 O s 75 1.195870 3 C pz
74 -1.058942 3 C py 17 -1.034975 1 C pz
73 -0.981247 3 C px 16 0.914949 1 C py
15 -0.832623 1 C px 39 -0.819300 2 O s
130 -0.765798 6 H s 140 -0.763579 7 H s
Vector 27 Occ=0.000000D+00 E=-5.964305D-02
MO Center= 2.4D-01, -7.3D-02, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.300024 3 C s 73 -2.072877 3 C px
17 1.661054 1 C pz 120 -1.618211 5 H s
15 -1.518113 1 C px 16 -1.472747 1 C py
68 -1.441504 3 C s 43 1.374929 2 O s
14 -1.147159 1 C s 10 -0.946554 1 C s
Vector 28 Occ=0.000000D+00 E=-4.873682D-02
MO Center= -1.1D+00, -1.5D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.186089 2 O s 14 -1.818237 1 C s
68 -1.493141 3 C s 15 -1.344117 1 C px
120 -1.199220 5 H s 130 1.168222 6 H s
140 1.168583 7 H s 17 1.046165 1 C pz
73 0.971687 3 C px 16 -0.927970 1 C py
Vector 29 Occ=0.000000D+00 E=-2.447496D-02
MO Center= -1.1D+00, 2.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.207371 1 C s 72 -6.443175 3 C s
73 3.087247 3 C px 130 -2.660096 6 H s
140 -2.659687 7 H s 15 2.413189 1 C px
10 -1.346702 1 C s 17 -1.188643 1 C pz
16 1.053666 1 C py 68 -0.958323 3 C s
Vector 30 Occ=0.000000D+00 E=-4.916304D-03
MO Center= -1.3D+00, -9.4D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.569133 3 C s 120 -4.398138 5 H s
15 -2.582901 1 C px 14 2.089645 1 C s
73 -1.864731 3 C px 10 -1.414905 1 C s
17 1.178493 1 C pz 68 -1.175869 3 C s
16 -1.043832 1 C py 43 -0.963157 2 O s
Vector 31 Occ=0.000000D+00 E= 5.409907D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.037180 6 H s 140 -5.037529 7 H s
16 1.849343 1 C py 17 1.638744 1 C pz
129 -1.434025 6 H s 139 1.433665 7 H s
12 -0.970303 1 C py 13 -0.860143 1 C pz
128 -0.393170 6 H s 138 0.393196 7 H s
Vector 32 Occ=0.000000D+00 E= 1.069803D-02
MO Center= -1.1D+00, -8.6D-01, 9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.016912 5 H s 14 -5.251928 1 C s
68 -3.164852 3 C s 10 -2.486644 1 C s
17 -1.849373 1 C pz 16 1.640173 1 C py
130 -1.598650 6 H s 140 -1.599371 7 H s
43 1.503610 2 O s 72 1.222844 3 C s
Vector 33 Occ=0.000000D+00 E= 1.492908D-02
MO Center= -1.1D+00, 5.1D-02, -5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.452970 3 C s 68 4.439122 3 C s
130 -3.294932 6 H s 140 -3.294110 7 H s
15 -2.750141 1 C px 43 -2.718731 2 O s
14 2.312269 1 C s 73 -2.289312 3 C px
101 -2.174738 4 O s 119 -2.056770 5 H s
Vector 34 Occ=0.000000D+00 E= 5.106796D-02
MO Center= 3.3D-01, 1.2D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.126648 6 H s 140 -3.125665 7 H s
16 2.065000 1 C py 17 1.831612 1 C pz
45 -1.257031 2 O py 46 -1.114089 2 O pz
103 0.995857 4 O py 104 0.883493 4 O pz
12 0.370908 1 C py 13 0.328857 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.531228D-02
MO Center= -1.0D+00, -1.3D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.026055 1 C s 72 -6.268210 3 C s
129 -4.053140 6 H s 139 -4.053322 7 H s
68 -3.556900 3 C s 119 -2.884013 5 H s
10 2.816945 1 C s 130 -2.476656 6 H s
140 -2.475976 7 H s 73 2.249997 3 C px
Vector 36 Occ=0.000000D+00 E= 8.899395D-02
MO Center= 7.5D-01, 2.5D-01, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.738097 2 O s 101 -4.524454 4 O s
120 2.460528 5 H s 46 -2.230181 2 O pz
14 -2.165969 1 C s 69 2.110619 3 C px
102 2.036471 4 O px 104 -1.999393 4 O pz
45 1.976508 2 O py 103 1.772920 4 O py
Vector 37 Occ=0.000000D+00 E= 9.411954D-02
MO Center= -7.9D-01, -6.3D-01, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.432489 1 C s 72 -10.268668 3 C s
10 7.350754 1 C s 68 -5.573793 3 C s
44 5.519851 2 O px 15 3.913093 1 C px
73 3.253806 3 C px 43 -2.799309 2 O s
101 2.539815 4 O s 120 -2.320775 5 H s
Vector 38 Occ=0.000000D+00 E= 1.031245D-01
MO Center= 1.6D+00, -4.5D-01, 5.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.930959 3 C s 43 -3.490287 2 O s
44 -2.449896 2 O px 73 1.622065 3 C px
75 1.625827 3 C pz 74 -1.443188 3 C py
14 1.367986 1 C s 102 -1.223276 4 O px
104 -1.092097 4 O pz 10 -1.001650 1 C s
Vector 39 Occ=0.000000D+00 E= 1.052555D-01
MO Center= 6.7D-01, -3.3D-02, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.740144 6 H s 140 -2.740886 7 H s
74 1.957810 3 C py 45 -1.792565 2 O py
75 1.736932 3 C pz 46 -1.591307 2 O pz
16 1.450731 1 C py 103 -1.405547 4 O py
17 1.285286 1 C pz 104 -1.247608 4 O pz
Vector 40 Occ=0.000000D+00 E= 1.339262D-01
MO Center= 2.1D+00, 5.7D-01, -6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.377109 4 O s 14 6.237862 1 C s
43 6.213786 2 O s 73 4.823961 3 C px
72 -4.548561 3 C s 75 -2.524966 3 C pz
74 2.237726 3 C py 68 -1.856961 3 C s
69 1.859150 3 C px 15 1.802634 1 C px
Vector 41 Occ=0.000000D+00 E= 1.427261D-01
MO Center= -1.9D-01, 4.2D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.728442 3 C s 43 9.320940 2 O s
68 -8.856187 3 C s 101 5.816700 4 O s
73 3.837949 3 C px 10 -2.607642 1 C s
102 -2.558093 4 O px 14 -2.191784 1 C s
120 1.769630 5 H s 130 1.662669 6 H s
Vector 42 Occ=0.000000D+00 E= 1.979677D-01
MO Center= -7.0D-01, -1.1D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.273329 6 H s 139 -1.273509 7 H s
128 -0.859434 6 H s 138 0.859310 7 H s
74 -0.659686 3 C py 12 -0.630150 1 C py
16 0.594905 1 C py 75 -0.584392 3 C pz
45 0.577425 2 O py 13 -0.558650 1 C pz
Vector 43 Occ=0.000000D+00 E= 2.314356D-01
MO Center= -1.5D+00, 6.2D-02, -7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.457943 1 C s 68 -3.069201 3 C s
119 2.469870 5 H s 17 -2.443610 1 C pz
16 2.168476 1 C py 129 -2.155294 6 H s
139 -2.156827 7 H s 72 -1.945986 3 C s
120 1.788147 5 H s 130 -1.464966 6 H s
Vector 44 Occ=0.000000D+00 E= 2.419079D-01
MO Center= -1.4D+00, -3.4D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.825041 1 C py 17 1.620958 1 C pz
130 1.605599 6 H s 140 -1.603406 7 H s
129 1.456659 6 H s 139 -1.454932 7 H s
128 -0.614891 6 H s 138 0.614246 7 H s
70 0.497507 3 C py 45 -0.480113 2 O py
Vector 45 Occ=0.000000D+00 E= 2.911851D-01
MO Center= -1.1D+00, -1.2D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.882232 1 C s 14 6.738230 1 C s
6 -3.873810 1 C s 11 3.177384 1 C px
43 -2.889102 2 O s 129 -2.799411 6 H s
139 -2.799513 7 H s 72 2.382124 3 C s
120 -2.120689 5 H s 27 -2.101988 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.137547D-01
MO Center= -9.8D-01, -1.8D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.329575 3 C s 14 -5.364279 1 C s
43 -4.641591 2 O s 72 3.834333 3 C s
69 -2.670802 3 C px 64 -2.594023 3 C s
120 2.493735 5 H s 46 2.117029 2 O pz
45 -1.876187 2 O py 44 -1.662915 2 O px
Vector 47 Occ=0.000000D+00 E= 3.364669D-01
MO Center= -2.2D+00, -6.2D-02, 6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.266663 1 C s 6 -4.765440 1 C s
14 -3.048562 1 C s 24 -2.805182 1 C dxx
129 -2.570491 6 H s 139 -2.570156 7 H s
29 -2.386744 1 C dzz 27 -2.357641 1 C dyy
11 -1.792572 1 C px 68 1.702448 3 C s
Vector 48 Occ=0.000000D+00 E= 3.378317D-01
MO Center= -4.0D-01, 6.0D-02, -6.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.577694 6 H s 140 -2.577473 7 H s
12 -1.899291 1 C py 129 -1.797665 6 H s
139 1.798864 7 H s 13 -1.683336 1 C pz
16 1.316634 1 C py 70 1.204275 3 C py
17 1.167156 1 C pz 71 1.066798 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.547005D-01
MO Center= -1.5D+00, -5.7D-01, 6.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.430928 1 C s 14 4.983236 1 C s
119 -4.727977 5 H s 43 -3.486654 2 O s
13 2.301850 1 C pz 120 2.265321 5 H s
130 -2.196411 6 H s 140 -2.198238 7 H s
12 -2.042748 1 C py 6 -1.537615 1 C s
Vector 50 Occ=0.000000D+00 E= 3.711882D-01
MO Center= -6.5D-01, 3.5D-02, -4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.436890 1 C py 129 2.300041 6 H s
139 -2.300263 7 H s 13 2.162255 1 C pz
130 -1.822559 6 H s 140 1.821036 7 H s
70 1.422562 3 C py 71 1.261762 3 C pz
128 0.877600 6 H s 138 -0.877045 7 H s
Vector 51 Occ=0.000000D+00 E= 3.904032D-01
MO Center= -5.9D-01, -1.7D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.441748 3 C s 14 9.941714 1 C s
43 -8.449332 2 O s 64 -5.113772 3 C s
101 -3.871673 4 O s 82 -2.884905 3 C dxx
87 -2.536119 3 C dzz 85 -2.474222 3 C dyy
129 -2.388433 6 H s 139 -2.388082 7 H s
Vector 52 Occ=0.000000D+00 E= 4.193851D-01
MO Center= 8.3D-01, 1.7D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.119668 3 C s 101 -9.675182 4 O s
14 -8.705800 1 C s 72 7.206466 3 C s
64 -5.438366 3 C s 69 4.087608 3 C px
97 -3.750566 4 O s 71 -2.802053 3 C pz
85 -2.807238 3 C dyy 87 -2.759393 3 C dzz
Vector 53 Occ=0.000000D+00 E= 4.402655D-01
MO Center= 3.9D-01, -1.8D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.428671 2 O s 68 -7.320552 3 C s
71 -5.766957 3 C pz 101 -5.298224 4 O s
44 5.087211 2 O px 70 5.110936 3 C py
10 4.430889 1 C s 72 -4.203189 3 C s
14 4.128028 1 C s 39 4.085118 2 O s
Vector 54 Occ=0.000000D+00 E= 4.726387D-01
MO Center= -3.6D-01, 1.5D-02, -1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.880051 1 C py 13 0.779400 1 C pz
83 0.705096 3 C dxy 45 -0.668653 2 O py
84 0.625379 3 C dxz 46 -0.593133 2 O pz
129 0.465002 6 H s 139 -0.465488 7 H s
85 -0.388580 3 C dyy 87 0.388387 3 C dzz
Vector 55 Occ=0.000000D+00 E= 5.025134D-01
MO Center= -2.1D-01, -2.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.183870 1 C s 43 -9.426942 2 O s
6 -4.583351 1 C s 44 3.345593 2 O px
11 3.250732 1 C px 69 -2.501403 3 C px
27 -2.462357 1 C dyy 29 -2.466075 1 C dzz
24 -2.258534 1 C dxx 39 -2.168131 2 O s
Vector 56 Occ=0.000000D+00 E= 5.480738D-01
MO Center= -2.3D-01, -1.8D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.519027 2 O s 68 -7.396229 3 C s
39 5.519192 2 O s 69 5.509285 3 C px
71 -3.515124 3 C pz 70 3.115632 3 C py
101 -2.962480 4 O s 14 -2.602540 1 C s
97 -2.047870 4 O s 13 -1.455137 1 C pz
Vector 57 Occ=0.000000D+00 E= 5.963247D-01
MO Center= 6.4D-01, 1.9D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.025299 2 O s 101 -4.671172 4 O s
68 -4.317016 3 C s 69 4.305045 3 C px
71 -4.029765 3 C pz 97 -3.754471 4 O s
70 3.571336 3 C py 39 2.574660 2 O s
10 2.188492 1 C s 64 1.814870 3 C s
Vector 58 Occ=0.000000D+00 E= 6.185140D-01
MO Center= -1.8D+00, -2.0D-01, 2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.758211 7 H pz 135 0.732573 6 H py
125 -0.475994 5 H py 126 -0.422012 5 H pz
136 -0.257981 6 H pz 83 -0.249013 3 C dxy
84 -0.219801 3 C dxz 145 -0.168373 7 H py
99 0.164382 4 O py 100 0.147218 4 O pz
Vector 59 Occ=0.000000D+00 E= 6.547051D-01
MO Center= 1.5D-01, -7.9D-02, 8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.222628 4 O s 14 -4.927845 1 C s
64 -4.127507 3 C s 39 3.678789 2 O s
82 -3.290986 3 C dxx 72 2.888334 3 C s
84 2.744671 3 C dxz 83 -2.431177 3 C dxy
100 2.260562 4 O pz 42 -2.186601 2 O pz
Vector 60 Occ=0.000000D+00 E= 6.601006D-01
MO Center= 8.7D-02, -2.0D-02, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.011307 3 C dxy 85 0.926599 3 C dyy
87 -0.923086 3 C dzz 84 0.891959 3 C dxz
128 -0.745940 6 H s 138 0.746509 7 H s
99 -0.664308 4 O py 100 -0.592171 4 O pz
27 -0.543739 1 C dyy 29 0.544196 1 C dzz
Vector 61 Occ=0.000000D+00 E= 7.570895D-01
MO Center= -5.9D-01, -1.3D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.270341 1 C py 13 1.126048 1 C pz
128 0.906113 6 H s 138 -0.906055 7 H s
45 -0.832889 2 O py 41 0.776243 2 O py
46 -0.738213 2 O pz 42 0.688510 2 O pz
99 -0.617996 4 O py 130 0.573089 6 H s
Vector 62 Occ=0.000000D+00 E= 7.729008D-01
MO Center= -2.3D-01, -8.3D-02, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.971711 2 O s 68 -4.738909 3 C s
97 4.352065 4 O s 98 -2.061150 4 O px
86 1.867238 3 C dyz 64 -1.827992 3 C s
72 1.552167 3 C s 10 -1.528217 1 C s
84 1.441448 3 C dxz 73 -1.281646 3 C px
Vector 63 Occ=0.000000D+00 E= 7.925441D-01
MO Center= 3.6D-01, -1.5D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.801864 2 O s 68 -5.708468 3 C s
101 4.035337 4 O s 39 -3.805514 2 O s
97 -3.575664 4 O s 14 -3.466316 1 C s
72 -3.020726 3 C s 10 -2.234360 1 C s
35 1.714294 2 O s 93 1.655269 4 O s
Vector 64 Occ=0.000000D+00 E= 8.101233D-01
MO Center= 4.3D-01, 3.9D-01, -4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.430714 4 O py 100 1.268995 4 O pz
103 -0.999556 4 O py 104 -0.885921 4 O pz
25 0.875420 1 C dxy 12 0.828161 1 C py
26 0.776133 1 C dxz 13 0.733489 1 C pz
41 -0.653337 2 O py 74 0.591187 3 C py
Vector 65 Occ=0.000000D+00 E= 8.394357D-01
MO Center= -5.9D-01, -1.5D-01, 1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.470067 2 O px 118 -2.240120 5 H s
14 -2.085357 1 C s 72 1.980513 3 C s
101 1.832239 4 O s 68 -1.626329 3 C s
11 1.543582 1 C px 28 -1.296621 1 C dyz
44 -1.298302 2 O px 73 -1.296084 3 C px
Vector 66 Occ=0.000000D+00 E= 8.563390D-01
MO Center= 1.0D+00, 5.1D-01, -5.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.598636 3 C s 43 -4.602714 2 O s
72 3.898516 3 C s 14 -3.294426 1 C s
73 -2.623389 3 C px 64 -2.169403 3 C s
98 -2.160460 4 O px 102 1.693456 4 O px
87 -1.500766 3 C dzz 69 -1.449810 3 C px
Vector 67 Occ=0.000000D+00 E= 8.626737D-01
MO Center= 5.0D-01, 4.0D-01, -4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.150526 4 O s 72 -2.846631 3 C s
39 2.555669 2 O s 43 -2.246615 2 O s
40 -1.722069 2 O px 69 -1.506636 3 C px
100 1.471271 4 O pz 14 1.370978 1 C s
99 -1.304367 4 O py 10 -1.258373 1 C s
Vector 68 Occ=0.000000D+00 E= 8.811079D-01
MO Center= -6.3D-01, -3.2D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.772435 6 H s 138 -1.771816 7 H s
12 1.735094 1 C py 130 -1.732536 6 H s
140 1.732073 7 H s 13 1.538509 1 C pz
16 -1.290554 1 C py 17 -1.144709 1 C pz
41 -1.060333 2 O py 45 0.950577 2 O py
Vector 69 Occ=0.000000D+00 E= 8.877648D-01
MO Center= -8.9D-01, -2.4D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.654127 1 C s 68 -5.023381 3 C s
40 2.799953 2 O px 14 2.540516 1 C s
11 1.779577 1 C px 29 -1.460976 1 C dzz
27 -1.453051 1 C dyy 6 -1.417602 1 C s
97 1.212494 4 O s 129 -1.212513 6 H s
Vector 70 Occ=0.000000D+00 E= 9.032397D-01
MO Center= -7.0D-01, -2.1D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.007127 4 O s 68 -2.604130 3 C s
13 2.429881 1 C pz 118 -2.387283 5 H s
64 -2.315719 3 C s 12 -2.154762 1 C py
72 -2.075122 3 C s 69 -1.822026 3 C px
42 -1.789104 2 O pz 28 -1.770041 1 C dyz
Vector 71 Occ=0.000000D+00 E= 9.362857D-01
MO Center= -2.4D-01, -1.0D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.491897 1 C dxy 26 1.323002 1 C dxz
41 -1.168058 2 O py 128 -1.158138 6 H s
138 1.157760 7 H s 42 -1.035976 2 O pz
45 0.750729 2 O py 46 0.665267 2 O pz
74 -0.656632 3 C py 12 -0.643716 1 C py
Vector 72 Occ=0.000000D+00 E= 9.803040D-01
MO Center= -1.6D+00, -2.1D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.120256 1 C s 14 6.286291 1 C s
11 4.606033 1 C px 97 -4.473890 4 O s
43 -2.824808 2 O s 44 2.181066 2 O px
71 -1.988372 3 C pz 6 -1.976090 1 C s
69 1.889371 3 C px 119 -1.798926 5 H s
Vector 73 Occ=0.000000D+00 E= 1.074879D+00
MO Center= -7.1D-01, -1.6D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.595789 3 C s 39 -3.830046 2 O s
10 -3.716326 1 C s 64 -2.954956 3 C s
43 -2.807178 2 O s 69 -2.741141 3 C px
40 2.367786 2 O px 13 2.347843 1 C pz
87 -2.306678 3 C dzz 85 -2.175526 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.078389D+00
MO Center= -1.4D+00, -4.3D-01, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.558828 1 C dyy 29 -1.551843 1 C dzz
125 1.293446 5 H py 12 -1.242975 1 C py
126 1.148779 5 H pz 25 1.124114 1 C dxy
13 -1.091414 1 C pz 26 0.998962 1 C dxz
139 0.970032 7 H s 129 -0.961568 6 H s
Vector 75 Occ=0.000000D+00 E= 1.135738D+00
MO Center= -1.3D+00, -1.5D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.502079 4 O s 43 -4.738845 2 O s
39 -4.083116 2 O s 69 -4.068809 3 C px
28 -3.543736 1 C dyz 71 3.557137 3 C pz
70 -3.152659 3 C py 101 2.794876 4 O s
68 1.768335 3 C s 64 -1.748716 3 C s
Vector 76 Occ=0.000000D+00 E= 1.189091D+00
MO Center= 5.5D-01, 2.4D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.095003 3 C s 39 12.724958 2 O s
101 -9.675915 4 O s 97 -8.074225 4 O s
69 7.082356 3 C px 64 -7.038030 3 C s
71 -6.727050 3 C pz 70 5.962100 3 C py
87 -5.082662 3 C dzz 85 -4.953623 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.192163D+00
MO Center= -1.7D+00, -1.8D-02, 1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.449077 6 H s 138 -3.451319 7 H s
12 3.094384 1 C py 13 2.741669 1 C pz
129 2.345699 6 H s 139 -2.344217 7 H s
145 2.143709 7 H py 136 2.091421 6 H pz
8 1.643201 1 C py 130 -1.473479 6 H s
Vector 78 Occ=0.000000D+00 E= 1.213511D+00
MO Center= -1.0D+00, -2.4D-01, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.379587 1 C s 39 -5.394871 2 O s
97 4.851829 4 O s 43 -4.650650 2 O s
118 4.203709 5 H s 69 -3.649222 3 C px
71 2.918574 3 C pz 6 -2.784293 1 C s
101 2.611246 4 O s 70 -2.586685 3 C py
Vector 79 Occ=0.000000D+00 E= 1.242780D+00
MO Center= -1.4D+00, -4.9D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.060594 1 C s 6 -8.472633 1 C s
27 -6.695010 1 C dyy 29 -6.619075 1 C dzz
43 -5.862848 2 O s 24 -5.457009 1 C dxx
97 3.086463 4 O s 128 2.807227 6 H s
138 2.807152 7 H s 39 -2.629559 2 O s
Vector 80 Occ=0.000000D+00 E= 1.264212D+00
MO Center= 3.6D-01, -3.6D-02, 4.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.028011 3 C s 97 12.245671 4 O s
43 -11.518803 2 O s 39 -7.738199 2 O s
64 -7.653635 3 C s 69 -7.122009 3 C px
71 6.763251 3 C pz 70 -5.993958 3 C py
82 -5.595039 3 C dxx 87 -5.427506 3 C dzz
Vector 81 Occ=0.000000D+00 E= 1.302300D+00
MO Center= 1.0D+00, 5.4D-01, -6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.001389 4 O dxy 113 0.887468 4 O dxz
25 -0.694835 1 C dxy 26 -0.615786 1 C dxz
12 -0.610202 1 C py 128 -0.566479 6 H s
138 0.565355 7 H s 13 -0.540763 1 C pz
114 -0.525069 4 O dyy 116 0.525124 4 O dzz
Vector 82 Occ=0.000000D+00 E= 1.333926D+00
MO Center= -1.6D+00, -1.5D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.437104 1 C s 14 4.105706 1 C s
128 -3.198173 6 H s 138 -3.198812 7 H s
11 -3.163073 1 C px 27 2.970081 1 C dyy
29 2.894722 1 C dzz 72 -2.732036 3 C s
68 -2.327747 3 C s 118 -2.273853 5 H s
Vector 83 Occ=0.000000D+00 E= 1.369557D+00
MO Center= 5.5D-01, 4.0D-01, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.551623 2 O s 14 -3.042804 1 C s
6 -2.927594 1 C s 27 -1.946143 1 C dyy
29 -1.939751 1 C dzz 24 -1.890261 1 C dxx
43 1.873489 2 O s 118 1.784102 5 H s
97 -1.244900 4 O s 128 1.229005 6 H s
Vector 84 Occ=0.000000D+00 E= 1.596817D+00
MO Center= -1.3D-01, -1.7D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.537575 1 C dxy 26 1.356864 1 C dxz
41 -0.902796 2 O py 42 -0.793045 2 O pz
56 -0.765869 2 O dyy 58 0.768319 2 O dzz
54 0.667271 2 O dxy 55 0.586918 2 O dxz
112 0.578795 4 O dxy 134 0.562417 6 H px
Vector 85 Occ=0.000000D+00 E= 1.601936D+00
MO Center= -1.4D-01, -2.2D-01, 2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.379773 3 C s 39 3.099986 2 O s
6 -1.703487 1 C s 64 -1.687483 3 C s
24 -1.620533 1 C dxx 57 -1.615698 2 O dyz
10 1.342604 1 C s 82 -1.279704 3 C dxx
42 -1.220400 2 O pz 40 -1.209704 2 O px
Vector 86 Occ=0.000000D+00 E= 1.656844D+00
MO Center= 2.4D-01, -1.1D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.295789 2 O dxy 25 1.206131 1 C dxy
55 1.148616 2 O dxz 26 1.069107 1 C dxz
128 -0.708728 6 H s 138 0.708525 7 H s
114 -0.487976 4 O dyy 116 0.487875 4 O dzz
112 -0.357293 4 O dxy 145 -0.341216 7 H py
Vector 87 Occ=0.000000D+00 E= 1.761604D+00
MO Center= -7.1D-02, -2.2D-01, 2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.854006 2 O s 43 2.080833 2 O s
40 -1.919869 2 O px 6 -1.682785 1 C s
97 -1.582790 4 O s 24 -1.489979 1 C dxx
68 -1.403929 3 C s 11 -1.377320 1 C px
35 -1.235586 2 O s 72 -1.191437 3 C s
Vector 88 Occ=0.000000D+00 E= 2.033624D+00
MO Center= 5.7D-01, 7.8D-02, -8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.380732 2 O s 97 10.284287 4 O s
64 -9.119371 3 C s 84 8.874198 3 C dxz
83 -7.865198 3 C dxy 86 7.537554 3 C dyz
82 -6.389832 3 C dxx 87 -5.907093 3 C dzz
85 -4.994991 3 C dyy 40 3.517079 2 O px
Vector 89 Occ=0.000000D+00 E= 2.105756D+00
MO Center= 6.7D-01, 1.8D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.375231 3 C dxy 84 2.106620 3 C dxz
85 1.878482 3 C dyy 87 -1.880044 3 C dzz
99 -1.486443 4 O py 41 1.411326 2 O py
100 -1.317042 4 O pz 42 1.250496 2 O pz
112 0.993325 4 O dxy 113 0.880206 4 O dxz
Vector 90 Occ=0.000000D+00 E= 2.134343D+00
MO Center= 6.9D-01, 2.0D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.481274 3 C s 82 2.290480 3 C dxx
39 -2.135959 2 O s 86 2.073089 3 C dyz
43 -1.877911 2 O s 87 -1.591850 3 C dzz
85 -1.341525 3 C dyy 98 -1.314320 4 O px
115 1.318825 4 O dyz 42 1.278935 2 O pz
Vector 91 Occ=0.000000D+00 E= 2.221228D+00
MO Center= 1.4D-01, -1.8D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.613197 2 O s 68 -4.111343 3 C s
40 2.418604 2 O px 69 2.300320 3 C px
43 2.100610 2 O s 71 -1.908446 3 C pz
82 1.729121 3 C dxx 84 -1.706996 3 C dxz
10 1.684014 1 C s 70 1.691366 3 C py
Vector 92 Occ=0.000000D+00 E= 2.311513D+00
MO Center= -1.3D+00, -4.0D-02, 4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.464035 6 H s 138 -2.463502 7 H s
12 1.356301 1 C py 13 1.203272 1 C pz
127 -1.009663 6 H s 137 1.009472 7 H s
145 0.810580 7 H py 136 0.806348 6 H pz
16 -0.666821 1 C py 130 -0.634396 6 H s
Vector 93 Occ=0.000000D+00 E= 2.361414D+00
MO Center= 9.7D-01, 4.2D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.559631 4 O s 39 8.764246 2 O s
69 6.341342 3 C px 43 6.184415 2 O s
71 -5.518228 3 C pz 101 -5.266017 4 O s
70 4.890597 3 C py 98 2.757513 4 O px
100 -2.249729 4 O pz 42 -2.232356 2 O pz
Vector 94 Occ=0.000000D+00 E= 2.469983D+00
MO Center= -6.2D-01, -7.8D-02, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.493944 4 O s 118 2.397214 5 H s
82 -2.103900 3 C dxx 10 -1.875511 1 C s
14 -1.841210 1 C s 64 -1.806351 3 C s
65 -1.774825 3 C px 84 1.752610 3 C dxz
100 1.689127 4 O pz 71 1.651027 3 C pz
Vector 95 Occ=0.000000D+00 E= 2.517622D+00
MO Center= 4.7D-01, 1.4D-01, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.442890 3 C py 67 1.277805 3 C pz
128 -1.030733 6 H s 138 1.030102 7 H s
62 -0.915572 3 C py 70 -0.846812 3 C py
63 -0.811090 3 C pz 71 -0.750996 3 C pz
12 -0.734273 1 C py 13 -0.650719 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.544034D+00
MO Center= 8.1D-02, -9.0D-02, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.390490 4 O s 118 2.969651 5 H s
64 -2.033230 3 C s 6 -1.775932 1 C s
84 1.613890 3 C dxz 69 -1.581112 3 C px
82 -1.447291 3 C dxx 83 -1.430116 3 C dxy
98 -1.374330 4 O px 67 1.209927 3 C pz
Vector 97 Occ=0.000000D+00 E= 2.698289D+00
MO Center= -4.5D-01, -4.6D-01, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.375039 2 O s 43 -3.538424 2 O s
10 2.271176 1 C s 14 2.200363 1 C s
58 -2.193290 2 O dzz 53 -2.140193 2 O dxx
56 -2.150874 2 O dyy 97 1.722139 4 O s
68 1.342240 3 C s 35 -1.141095 2 O s
Vector 98 Occ=0.000000D+00 E= 2.746881D+00
MO Center= -9.7D-01, -1.1D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.794427 2 O s 6 -4.180651 1 C s
14 4.196484 1 C s 118 3.860127 5 H s
128 3.634319 6 H s 138 3.634252 7 H s
27 -2.235095 1 C dyy 29 -2.233388 1 C dzz
24 -2.146844 1 C dxx 101 -1.550515 4 O s
Vector 99 Occ=0.000000D+00 E= 2.813010D+00
MO Center= 9.5D-01, 5.3D-01, -6.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.373032 4 O s 39 -2.827815 2 O s
116 -2.360756 4 O dzz 114 -2.306897 4 O dyy
111 -2.285803 4 O dxx 72 1.690347 3 C s
65 1.673431 3 C px 93 -1.667768 4 O s
101 -1.660372 4 O s 67 -1.479961 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.820379D+00
MO Center= 1.5D-01, 5.1D-02, -5.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.024859 3 C dxy 128 0.954099 6 H s
138 -0.950520 7 H s 78 0.909254 3 C dxz
27 0.495694 1 C dyy 29 -0.496711 1 C dzz
79 -0.484171 3 C dyy 81 0.483955 3 C dzz
12 0.447037 1 C py 13 0.397740 1 C pz
Vector 101 Occ=0.000000D+00 E= 2.892573D+00
MO Center= -1.5D+00, -1.8D-01, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.022402 6 H s 138 -2.023173 7 H s
12 1.030487 1 C py 25 -1.034730 1 C dxy
13 0.913258 1 C pz 26 -0.916841 1 C dxz
19 0.832873 1 C dxy 8 0.781014 1 C py
27 0.754410 1 C dyy 29 -0.754254 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.917575D+00
MO Center= -1.0D+00, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.692629 4 O s 128 2.701332 6 H s
138 2.700686 7 H s 6 -1.782219 1 C s
28 -1.343154 1 C dyz 27 -1.180244 1 C dyy
29 -1.018470 1 C dzz 40 -0.929871 2 O px
14 0.850812 1 C s 10 -0.817452 1 C s
Vector 103 Occ=0.000000D+00 E= 2.957159D+00
MO Center= -4.4D-01, -5.8D-02, 6.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.186431 4 O s 118 -3.377143 5 H s
39 -2.868668 2 O s 6 2.045270 1 C s
128 -1.841868 6 H s 138 -1.842305 7 H s
69 -1.723124 3 C px 43 -1.655429 2 O s
10 1.552296 1 C s 71 1.494324 3 C pz
Vector 104 Occ=0.000000D+00 E= 3.060833D+00
MO Center= -1.1D-01, 9.1D-03, -1.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.910561 1 C dxy 26 0.807560 1 C dxz
79 0.755086 3 C dyy 81 -0.755262 3 C dzz
19 -0.666076 1 C dxy 20 -0.591036 1 C dxz
54 0.437146 2 O dxy 55 0.387112 2 O dxz
12 0.360416 1 C py 112 0.324938 4 O dxy
Vector 105 Occ=0.000000D+00 E= 3.072603D+00
MO Center= -4.3D-01, -7.7D-02, 8.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.172048 1 C s 39 -2.145743 2 O s
11 1.230686 1 C px 40 1.154216 2 O px
80 -0.937351 3 C dyz 14 0.883786 1 C s
58 0.880254 2 O dzz 56 0.824181 2 O dyy
28 0.788804 1 C dyz 118 0.792286 5 H s
Vector 106 Occ=0.000000D+00 E= 3.127722D+00
MO Center= -8.2D-01, -1.4D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.713349 1 C s 97 -3.533810 4 O s
40 2.933210 2 O px 6 -2.740755 1 C s
11 2.558672 1 C px 69 2.203696 3 C px
27 -2.017946 1 C dyy 7 1.905119 1 C px
29 -1.892230 1 C dzz 71 -1.871797 3 C pz
Vector 107 Occ=0.000000D+00 E= 3.185652D+00
MO Center= -3.9D-01, -5.7D-02, 6.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.963982 3 C dxy 78 0.854432 3 C dxz
25 -0.824871 1 C dxy 26 -0.730092 1 C dxz
19 0.619469 1 C dxy 27 -0.608626 1 C dyy
29 0.608784 1 C dzz 20 0.548663 1 C dxz
8 0.451182 1 C py 21 0.425052 1 C dyy
Vector 108 Occ=0.000000D+00 E= 3.250626D+00
MO Center= -1.1D+00, -2.4D-01, 2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.141991 3 C s 97 2.096141 4 O s
64 -1.818285 3 C s 26 1.618915 1 C dxz
69 -1.625051 3 C px 87 -1.443375 3 C dzz
25 -1.434134 1 C dxy 9 -1.422010 1 C pz
85 -1.327147 3 C dyy 8 1.258741 1 C py
Vector 109 Occ=0.000000D+00 E= 3.275826D+00
MO Center= -7.2D-01, -2.7D-01, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.749556 2 O s 97 -9.170699 4 O s
69 4.585269 3 C px 71 -3.831522 3 C pz
70 3.395760 3 C py 43 2.995922 2 O s
118 2.460756 5 H s 101 -2.011855 4 O s
98 1.629275 4 O px 9 -1.552729 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.300370D+00
MO Center= -1.5D+00, -2.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.418625 6 H s 138 -3.418796 7 H s
8 2.692288 1 C py 9 2.386517 1 C pz
12 2.009345 1 C py 13 1.781889 1 C pz
145 1.595978 7 H py 136 1.564937 6 H pz
27 1.354394 1 C dyy 29 -1.354037 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.430034D+00
MO Center= -3.7D-01, -1.3D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.533465 2 O s 97 -5.134215 4 O s
69 3.063641 3 C px 71 -2.636409 3 C pz
70 2.336527 3 C py 43 2.240663 2 O s
101 -2.151736 4 O s 65 2.090015 3 C px
42 -1.861893 2 O pz 7 -1.851079 1 C px
Vector 112 Occ=0.000000D+00 E= 3.478555D+00
MO Center= -5.9D-01, -7.0D-02, 7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.255914 2 O s 97 -6.145171 4 O s
68 3.325261 3 C s 71 -2.991162 3 C pz
69 2.711718 3 C px 70 2.650923 3 C py
118 -2.451701 5 H s 101 -2.358785 4 O s
28 -2.213732 1 C dyz 42 -1.820402 2 O pz
Vector 113 Occ=0.000000D+00 E= 3.550929D+00
MO Center= -1.8D+00, -2.3D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.727419 7 H pz 132 0.702959 6 H py
122 -0.526953 5 H py 146 -0.523713 7 H pz
135 -0.502278 6 H py 123 -0.467150 5 H pz
125 0.395054 5 H py 126 0.350238 5 H pz
133 -0.246546 6 H pz 136 0.208992 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.660006D+00
MO Center= -8.3D-02, -7.5D-02, 8.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.017048 2 O s 84 2.677721 3 C dxz
68 -2.546900 3 C s 97 -2.388583 4 O s
83 -2.373213 3 C dxy 86 1.981276 3 C dyz
69 1.655934 3 C px 71 -1.535799 3 C pz
43 1.392792 2 O s 70 1.361174 3 C py
Vector 115 Occ=0.000000D+00 E= 3.685136D+00
MO Center= -1.8D+00, -1.9D-02, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.772166 6 H px 141 -0.772170 7 H px
134 -0.613084 6 H px 144 0.613144 7 H px
25 -0.593157 1 C dxy 26 -0.525650 1 C dxz
19 0.505084 1 C dxy 20 0.447693 1 C dxz
12 -0.427381 1 C py 13 -0.378462 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.795110D+00
MO Center= -1.2D+00, -2.5D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.078349 2 O s 68 -2.810862 3 C s
97 -2.143875 4 O s 43 1.961312 2 O s
69 1.907706 3 C px 71 -1.810025 3 C pz
70 1.604024 3 C py 84 1.381679 3 C dxz
83 -1.224408 3 C dxy 101 -1.182333 4 O s
Vector 117 Occ=0.000000D+00 E= 3.848080D+00
MO Center= -1.8D+00, -5.2D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.762544 1 C py 122 0.712913 5 H py
125 -0.706978 5 H py 13 0.674173 1 C pz
123 0.632104 5 H pz 126 -0.626546 5 H pz
25 -0.598403 1 C dxy 19 0.539232 1 C dxy
26 -0.529898 1 C dxz 20 0.477360 1 C dxz
Vector 118 Occ=0.000000D+00 E= 3.851446D+00
MO Center= -1.7D+00, 1.9D-02, -2.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.059013 1 C s 28 0.992172 1 C dyz
13 0.896925 1 C pz 143 0.819476 7 H pz
146 -0.817744 7 H pz 132 -0.805182 6 H py
12 -0.793328 1 C py 135 0.788682 6 H py
43 -0.580280 2 O s 22 -0.575318 1 C dyz
Vector 119 Occ=0.000000D+00 E= 3.912535D+00
MO Center= -1.7D+00, -3.4D-01, 3.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.342187 2 O s 68 -3.016817 3 C s
43 2.598943 2 O s 10 -1.850885 1 C s
97 -1.619747 4 O s 11 -1.549925 1 C px
71 -1.320720 3 C pz 69 1.280751 3 C px
70 1.170506 3 C py 72 -1.074489 3 C s
Vector 120 Occ=0.000000D+00 E= 4.216138D+00
MO Center= -1.5D+00, -3.1D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.152226 1 C s 6 1.759325 1 C s
27 1.472996 1 C dyy 29 1.451082 1 C dzz
39 -1.096922 2 O s 118 -0.997535 5 H s
128 -0.971204 6 H s 138 -0.971331 7 H s
119 -0.922560 5 H s 84 -0.910878 3 C dxz
Vector 121 Occ=0.000000D+00 E= 4.680928D+00
MO Center= 4.5D-01, -9.2D-02, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.995858 2 O py 38 0.882521 2 O pz
41 -0.796463 2 O py 33 -0.784565 2 O py
42 -0.705861 2 O pz 34 -0.695276 2 O pz
95 0.688613 4 O py 96 0.610250 4 O pz
91 -0.547819 4 O py 130 -0.516704 6 H s
Vector 122 Occ=0.000000D+00 E= 4.772867D+00
MO Center= 5.7D-01, 2.6D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.906969 4 O py 96 0.804285 4 O pz
91 -0.718988 4 O py 92 -0.637574 4 O pz
37 -0.622966 2 O py 38 -0.551908 2 O pz
33 0.487554 2 O py 34 0.431944 2 O pz
128 -0.426537 6 H s 138 0.426624 7 H s
Vector 123 Occ=0.000000D+00 E= 4.773281D+00
MO Center= 1.1D+00, 5.5D-01, -6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.195176 4 O px 72 1.085246 3 C s
90 -0.934788 4 O px 14 -0.728963 1 C s
96 0.726440 4 O pz 73 -0.670028 3 C px
98 -0.657950 4 O px 95 -0.644541 4 O py
69 0.639188 3 C px 92 -0.564000 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.786877D+00
MO Center= -1.3D+00, -5.9D-03, 6.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.057406 1 C py 9 0.937323 1 C pz
128 0.851453 6 H s 138 -0.851479 7 H s
142 0.813991 7 H py 133 0.786068 6 H pz
21 0.649647 1 C dyy 23 -0.649703 1 C dzz
19 -0.460914 1 C dxy 129 -0.432909 6 H s
Vector 125 Occ=0.000000D+00 E= 4.831211D+00
MO Center= -1.6D+00, -4.2D-01, 4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.725141 2 O s 118 -1.270139 5 H s
9 1.168938 1 C pz 22 -1.113732 1 C dyz
8 -1.036302 1 C py 20 -0.706132 1 C dxz
123 0.703253 5 H pz 128 0.634241 6 H s
138 0.634185 7 H s 19 0.626153 1 C dxy
Vector 126 Occ=0.000000D+00 E= 4.937792D+00
MO Center= -2.0D-01, -3.5D-01, 4.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.580219 1 C s 68 1.567847 3 C s
43 -1.411615 2 O s 72 1.143769 3 C s
36 -1.114382 2 O px 32 0.892302 2 O px
38 -0.781550 2 O pz 64 -0.758830 3 C s
14 -0.722546 1 C s 37 0.692522 2 O py
Vector 127 Occ=0.000000D+00 E= 5.744309D+00
MO Center= 5.2D-01, -1.9D-02, 2.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.820982 3 C px 67 -1.661089 3 C pz
66 1.472144 3 C py 36 1.230837 2 O px
68 1.136233 3 C s 64 -1.127073 3 C s
38 -1.096773 2 O pz 97 1.036388 4 O s
37 0.972021 2 O py 94 0.870426 4 O px
Vector 128 Occ=0.000000D+00 E= 6.334267D+00
MO Center= 9.7D-01, 3.3D-01, -3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.312707 3 C s 97 -6.337010 4 O s
84 -5.136581 3 C dxz 82 4.823684 3 C dxx
39 -4.740675 2 O s 83 4.552330 3 C dxy
87 4.303354 3 C dzz 86 -4.121194 3 C dyz
68 -4.081427 3 C s 85 3.804513 3 C dyy
Vector 129 Occ=0.000000D+00 E= 6.406138D+00
MO Center= 1.4D+00, 6.5D-01, -7.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.100782 4 O dxy 107 0.975467 4 O dxz
108 -0.604842 4 O dyy 110 0.604889 4 O dzz
112 -0.548744 4 O dxy 113 -0.486292 4 O dxz
114 0.301575 4 O dyy 116 -0.301593 4 O dzz
48 -0.266680 2 O dxy 49 -0.236315 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.422940D+00
MO Center= 1.4D+00, 6.9D-01, -7.8D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.391673 4 O dyz 115 -0.803664 4 O dyz
10 0.714292 1 C s 107 -0.659323 4 O dxz
106 0.584114 4 O dxy 105 -0.578917 4 O dxx
97 0.544871 4 O s 86 0.515099 3 C dyz
43 -0.487008 2 O s 64 -0.476514 3 C s
Vector 131 Occ=0.000000D+00 E= 6.595306D+00
MO Center= 1.5D-01, -3.1D-01, 3.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.785976 2 O dyy 52 0.786041 2 O dzz
48 0.721153 2 O dxy 49 0.638648 2 O dxz
106 0.521116 4 O dxy 56 0.509823 2 O dyy
58 -0.509923 2 O dzz 107 0.461650 4 O dxz
54 -0.451954 2 O dxy 128 -0.406889 6 H s
Vector 132 Occ=0.000000D+00 E= 6.626959D+00
MO Center= 2.5D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.284516 2 O s 51 1.642648 2 O dyz
57 -1.192412 2 O dyz 42 -0.782012 2 O pz
65 0.779042 3 C px 69 0.754177 3 C px
68 0.719490 3 C s 41 0.692752 2 O py
101 -0.661006 4 O s 97 -0.606664 4 O s
Vector 133 Occ=0.000000D+00 E= 6.641726D+00
MO Center= 4.6D-01, -7.1D-02, 8.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.152778 2 O dxy 49 1.021848 2 O dxz
54 -0.794228 2 O dxy 55 -0.704009 2 O dxz
108 -0.512002 4 O dyy 110 0.511891 4 O dzz
106 -0.428396 4 O dxy 107 -0.379740 4 O dxz
114 0.337079 4 O dyy 116 -0.337030 4 O dzz
Vector 134 Occ=0.000000D+00 E= 6.803132D+00
MO Center= 8.7D-01, 2.6D-01, -2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.408199 2 O s 43 1.423396 2 O s
97 -1.159018 4 O s 69 1.047428 3 C px
71 -0.993799 3 C pz 82 -0.943590 3 C dxx
70 0.880751 3 C py 101 -0.836574 4 O s
42 -0.790005 2 O pz 98 0.748194 4 O px
Vector 135 Occ=0.000000D+00 E= 6.953865D+00
MO Center= 8.0D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.001808 3 C dxy 84 0.887813 3 C dxz
85 0.819146 3 C dyy 87 -0.818913 3 C dzz
106 -0.752152 4 O dxy 112 0.748741 4 O dxy
107 -0.666468 4 O dxz 113 0.663351 4 O dxz
99 -0.647759 4 O py 54 0.619376 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.010496D+00
MO Center= 5.4D-01, 2.2D-02, -2.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.961228 4 O s 39 -2.785193 2 O s
69 -2.258984 3 C px 71 2.046238 3 C pz
40 -1.967181 2 O px 43 -1.882273 2 O s
101 1.853465 4 O s 70 -1.813490 3 C py
55 1.568682 2 O dxz 65 -1.440548 3 C px
Vector 137 Occ=0.000000D+00 E= 7.095823D+00
MO Center= 4.5D-01, -6.6D-02, 7.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.868639 3 C s 97 1.612006 4 O s
43 -1.144164 2 O s 87 -1.116606 3 C dzz
39 1.032991 2 O s 85 -1.028170 3 C dyy
6 -0.993031 1 C s 98 -0.923314 4 O px
47 -0.904626 2 O dxx 53 0.754699 2 O dxx
Vector 138 Occ=0.000000D+00 E= 7.121558D+00
MO Center= 5.1D-01, -2.3D-02, 2.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.953491 3 C s 64 1.415213 3 C s
97 1.341821 4 O s 82 -0.969436 3 C dxx
79 -0.925085 3 C dyy 53 -0.910426 2 O dxx
76 -0.896982 3 C dxx 6 0.878659 1 C s
81 -0.867337 3 C dzz 86 -0.866031 3 C dyz
Vector 139 Occ=0.000000D+00 E= 8.533509D+00
MO Center= -1.5D+00, -2.8D-01, 3.2D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.960226 1 C s 6 6.178967 1 C s
18 -3.184152 1 C dxx 21 -3.181752 1 C dyy
23 -3.181646 1 C dzz 27 -2.735594 1 C dyy
29 -2.741410 1 C dzz 24 -2.702412 1 C dxx
2 -1.803666 1 C s 43 -1.002013 2 O s
Vector 140 Occ=0.000000D+00 E= 8.682431D+00
MO Center= 7.1D-01, 1.4D-01, -1.5D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.664977 3 C s 64 4.329783 3 C s
82 -3.726349 3 C dxx 87 -3.648878 3 C dzz
85 -3.553566 3 C dyy 76 -3.063188 3 C dxx
81 -3.051747 3 C dzz 79 -3.029443 3 C dyy
43 -2.459548 2 O s 60 -1.696290 3 C s
Vector 141 Occ=0.000000D+00 E= 1.741766D+01
MO Center= 9.5D-01, 3.2D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.405464 4 O s 97 5.099022 4 O s
35 4.674299 2 O s 105 -2.715293 4 O dxx
108 -2.723939 4 O dyy 110 -2.721738 4 O dzz
39 2.266849 2 O s 111 -2.154097 4 O dxx
114 -2.161912 4 O dyy 116 -2.149847 4 O dzz
Vector 142 Occ=0.000000D+00 E= 1.754885D+01
MO Center= 4.5D-01, -9.2D-02, 1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.548270 2 O s 97 -6.474192 4 O s
35 5.942948 2 O s 93 -3.997816 4 O s
50 -2.735874 2 O dyy 52 -2.737848 2 O dzz
47 -2.714544 2 O dxx 53 -2.514247 2 O dxx
56 -2.458687 2 O dyy 58 -2.448067 2 O dzz
Vector 143 Occ=0.000000D+00 E= 3.474811D+01
MO Center= -1.4D+00, -2.6D-01, 2.9D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.999156 1 C s 6 5.356917 1 C s
2 -4.386325 1 C s 24 -2.858066 1 C dxx
27 -2.789038 1 C dyy 29 -2.796353 1 C dzz
68 -2.791820 3 C s 18 -2.674417 1 C dxx
21 -2.668581 1 C dyy 23 -2.668187 1 C dzz
Vector 144 Occ=0.000000D+00 E= 3.517412D+01
MO Center= 5.9D-01, 1.1D-01, -1.2D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.841892 3 C s 64 5.013718 3 C s
60 -4.436937 3 C s 43 -3.309901 2 O s
85 -3.210522 3 C dyy 87 -3.143915 3 C dzz
82 -3.079151 3 C dxx 79 -2.701268 3 C dyy
81 -2.681639 3 C dzz 76 -2.658328 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.696946D+01
MO Center= 1.1D+00, 4.6D-01, -5.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.833465 4 O s 93 4.717879 4 O s
89 -3.863970 4 O s 35 2.777797 2 O s
88 2.409210 4 O s 114 -2.174371 4 O dyy
111 -2.161782 4 O dxx 116 -2.162427 4 O dzz
105 -2.097727 4 O dxx 108 -2.101947 4 O dyy
Vector 146 Occ=0.000000D+00 E= 6.770469D+01
MO Center= 2.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.005702 2 O s 97 -6.084680 4 O s
35 4.442913 2 O s 31 -3.917412 2 O s
53 -2.537668 2 O dxx 69 2.510351 3 C px
56 -2.467623 2 O dyy 58 -2.460068 2 O dzz
30 2.420980 2 O s 71 -2.263534 3 C pz
center of mass
--------------
x = 0.21453558 y = 0.03994342 z = -0.04506218
moments of inertia (a.u.)
------------------
118.077255117839 -86.893814519873 98.036541808365
-86.893814519873 339.537149069999 52.733171717859
98.036541808365 52.733171717859 326.774321852001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -0.958165 -1.049468 -1.049468 1.140771
1 0 1 0 -0.152376 -0.305170 -0.305170 0.457965
1 0 0 1 0.171882 0.344335 0.344335 -0.516788
2 2 0 0 -8.309736 -82.468391 -82.468391 156.627046
2 1 1 0 0.921671 -22.777008 -22.777008 46.475687
2 1 0 1 -1.039656 25.697656 25.697656 -52.434969
2 0 2 0 -14.275990 -21.928877 -21.928877 29.581764
2 0 1 1 0.063666 13.406167 13.406167 -26.748667
2 0 0 2 -14.291541 -25.173455 -25.173455 36.055369
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.909313 -0.527470 0.595031 0.025328 0.003887 -0.004384
2 O -0.072474 -0.903439 1.019454 0.014660 0.011985 -0.013523
3 C 1.341324 0.252692 -0.285065 -0.028689 -0.020501 0.023131
4 O 2.700343 1.348632 -1.521663 0.001678 0.004404 -0.004969
5 H -3.750561 -1.764122 1.989773 -0.002444 0.000929 -0.001048
6 H -3.361720 -1.127832 -1.311331 -0.005267 0.000495 0.001148
7 H -3.361964 1.437040 0.962647 -0.005267 -0.001199 -0.000355
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.69 |
----------------------------------------
| WALL | 0.01 | 0.78 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -228.20243715 -6.2D-03 0.03587 0.00927 0.04923 0.12546 44.7
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 1.53088 -0.01090
2 Stretch 1 5 1.08220 -0.00027
3 Stretch 1 6 1.08440 -0.00005
4 Stretch 1 7 1.08440 -0.00005
5 Stretch 2 3 1.18767 -0.03587
6 Stretch 3 4 1.13214 0.00620
7 Bend 1 2 3 117.74211 -0.00329
8 Bend 2 1 5 102.98715 0.00090
9 Bend 2 1 6 108.35446 0.00362
10 Bend 2 1 7 108.35321 0.00362
11 Bend 4 2 1 117.93323 -0.00678
12 Bend 5 1 6 111.49885 -0.00243
13 Bend 5 1 7 111.49934 -0.00243
14 Bend 6 1 7 113.51438 -0.00246
15 Torsion 2 1 3 4 -179.99994 0.00000
16 Torsion 3 2 1 5 179.98720 -0.00000
17 Torsion 3 2 1 6 61.77231 0.00074
18 Torsion 3 2 1 7 -61.79790 -0.00074
Restricting large step in mode 2 eval= 3.0D-02 step= 3.1D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 46.5
Time prior to 1st pass: 46.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.1924271497 -3.40D+02 1.96D-03 9.52D-02 47.2
d= 0,ls=0.0,diis 2 -228.2043677876 -1.19D-02 3.80D-04 5.59D-03 47.9
d= 0,ls=0.0,diis 3 -228.2035496444 8.18D-04 2.87D-04 1.53D-02 48.5
d= 0,ls=0.0,diis 4 -228.2047696250 -1.22D-03 8.24D-05 9.52D-04 49.2
d= 0,ls=0.0,diis 5 -228.2048433972 -7.38D-05 2.86D-05 1.46D-04 49.8
d= 0,ls=0.0,diis 6 -228.2048555791 -1.22D-05 5.72D-06 2.61D-06 50.4
d= 0,ls=0.0,diis 7 -228.2048558288 -2.50D-07 1.38D-06 1.80D-07 51.1
Total DFT energy = -228.204855828835
One electron energy = -522.653593097498
Coulomb energy = 211.706086762140
Exchange-Corr. energy = -28.784393289565
Nuclear repulsion energy = 111.527043796087
Numeric. integr. density = 29.999997524525
Total iterative time = 4.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952554D+01
MO Center= -5.3D-02, -4.4D-01, 5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552706 2 O s 31 0.463262 2 O s
39 0.037548 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949865D+01
MO Center= 1.5D+00, 6.9D-01, -7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552647 4 O s 89 0.463419 4 O s
97 0.042076 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065479D+01
MO Center= 7.2D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.453199 3 C s
68 0.091744 3 C s 64 0.030305 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050266D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.453450 1 C s
10 0.060667 1 C s 6 0.032021 1 C s
Vector 5 Occ=2.000000D+00 E=-1.456962D+00
MO Center= 4.5D-01, -2.7D-02, 3.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.416623 2 O s 64 0.301713 3 C s
93 0.252355 4 O s 39 0.180378 2 O s
68 0.149821 3 C s 31 -0.138999 2 O s
60 -0.116585 3 C s 97 0.095955 4 O s
30 -0.090585 2 O s 89 -0.087254 4 O s
Vector 6 Occ=2.000000D+00 E=-1.418625D+00
MO Center= 9.0D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.423580 4 O s 35 -0.307003 2 O s
97 0.258054 4 O s 39 -0.194490 2 O s
89 -0.143935 4 O s 61 0.111280 3 C px
65 0.108120 3 C px 31 0.101527 2 O s
88 -0.093457 4 O s 63 -0.084716 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.024053D+00
MO Center= -9.0D-01, -3.3D-01, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387299 1 C s 36 -0.223947 2 O px
64 -0.212540 3 C s 32 -0.151431 2 O px
2 -0.137161 1 C s 10 0.132984 1 C s
40 -0.126100 2 O px 1 -0.091378 1 C s
97 0.088357 4 O s 39 0.078946 2 O s
Vector 8 Occ=2.000000D+00 E=-8.573003D-01
MO Center= -5.9D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.325089 3 C s 39 -0.292348 2 O s
35 -0.272490 2 O s 6 0.253300 1 C s
97 -0.194440 4 O s 38 -0.151821 2 O pz
93 -0.142623 4 O s 37 0.134547 2 O py
36 0.116988 2 O px 34 -0.110242 2 O pz
Vector 9 Occ=2.000000D+00 E=-8.035425D-01
MO Center= 3.7D-01, 2.9D-03, -3.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.208478 2 O py 38 0.184764 2 O pz
66 0.179945 3 C py 41 0.163968 2 O py
67 0.159475 3 C pz 95 0.148228 4 O py
42 0.145317 2 O pz 33 0.140420 2 O py
96 0.131374 4 O pz 62 0.127531 3 C py
Vector 10 Occ=2.000000D+00 E=-8.012755D-01
MO Center= 9.1D-02, -6.5D-02, 7.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.196463 2 O px 65 0.165414 3 C px
40 0.152313 2 O px 6 0.146001 1 C s
94 0.138986 4 O px 32 0.129012 2 O px
38 0.124629 2 O pz 67 0.117873 3 C pz
7 -0.114097 1 C px 61 0.114589 3 C px
Vector 11 Occ=2.000000D+00 E=-7.994982D-01
MO Center= 1.4D+00, 6.4D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.337103 4 O s 93 0.316363 4 O s
94 0.231170 4 O px 64 -0.212226 3 C s
96 -0.178371 4 O pz 90 0.169494 4 O px
95 0.158085 4 O py 65 -0.140128 3 C px
92 -0.130043 4 O pz 98 0.123544 4 O px
Vector 12 Occ=2.000000D+00 E=-7.065273D-01
MO Center= -4.5D-01, 1.1D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.186292 4 O py 8 0.178706 1 C py
96 -0.165094 4 O pz 9 0.158378 1 C pz
128 -0.152475 6 H s 138 0.152503 7 H s
99 -0.134685 4 O py 4 0.127726 1 C py
91 -0.126575 4 O py 100 -0.119358 4 O pz
Vector 13 Occ=2.000000D+00 E=-6.955170D-01
MO Center= -9.4D-02, 3.3D-04, -4.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187138 4 O px 118 -0.166660 5 H s
96 0.161292 4 O pz 95 -0.142934 4 O py
98 0.137045 4 O px 9 -0.135627 1 C pz
36 -0.132595 2 O px 90 0.126975 4 O px
117 -0.122320 5 H s 8 0.120206 1 C py
Vector 14 Occ=2.000000D+00 E=-6.587732D-01
MO Center= -7.8D-01, -2.5D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.185641 5 H s 9 0.180687 1 C pz
8 -0.160116 1 C py 38 -0.156236 2 O pz
37 0.138423 2 O py 94 0.133784 4 O px
5 0.131945 1 C pz 39 -0.130608 2 O s
117 0.124764 5 H s 4 -0.116924 1 C py
Vector 15 Occ=2.000000D+00 E=-6.354801D-01
MO Center= -2.2D-01, -1.8D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.225296 2 O py 38 0.199645 2 O pz
41 0.184934 2 O py 95 -0.179897 4 O py
42 0.163881 2 O pz 96 -0.159414 4 O pz
33 0.152811 2 O py 128 0.140059 6 H s
138 -0.140110 7 H s 8 -0.137644 1 C py
Vector 16 Occ=0.000000D+00 E=-3.000412D-01
MO Center= 2.9D-01, 1.5D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.368947 3 C px 65 0.272217 3 C px
11 0.236974 1 C px 7 0.221432 1 C px
71 0.215785 3 C pz 98 -0.213500 4 O px
67 0.210169 3 C pz 10 0.201594 1 C s
70 -0.191201 3 C py 94 -0.190941 4 O px
Vector 17 Occ=0.000000D+00 E=-2.566099D-01
MO Center= -2.0D-01, 3.1D-02, -3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.513538 2 O s 68 -0.406923 3 C s
72 -0.375973 3 C s 11 -0.368203 1 C px
97 0.262102 4 O s 35 0.256841 2 O s
7 -0.207223 1 C px 15 -0.208031 1 C px
64 -0.173616 3 C s 43 0.140729 2 O s
Vector 18 Occ=0.000000D+00 E=-2.560691D-01
MO Center= 7.1D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.450216 3 C py 71 0.399086 3 C pz
66 0.325125 3 C py 67 0.288131 3 C pz
99 -0.245887 4 O py 100 -0.217840 4 O pz
41 -0.214772 2 O py 95 -0.204731 4 O py
62 0.202280 3 C py 42 -0.190565 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.643677D-01
MO Center= -1.3D+00, 1.2D-02, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.447921 1 C s 10 0.993078 1 C s
72 -0.809639 3 C s 130 -0.689655 6 H s
140 -0.689704 7 H s 11 0.357331 1 C px
43 -0.343033 2 O s 129 -0.327155 6 H s
139 -0.327213 7 H s 15 0.291317 1 C px
Vector 20 Occ=0.000000D+00 E=-1.405316D-01
MO Center= -4.8D-01, -4.0D-01, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.287582 3 C s 14 1.025079 1 C s
120 -0.766844 5 H s 68 0.730292 3 C s
10 0.620919 1 C s 130 -0.509795 6 H s
140 -0.509974 7 H s 15 -0.490374 1 C px
119 -0.441407 5 H s 11 -0.418243 1 C px
Vector 21 Occ=0.000000D+00 E=-1.221467D-01
MO Center= -1.0D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.448609 6 H s 140 -1.448316 7 H s
74 -0.316167 3 C py 129 0.282659 6 H s
139 -0.282500 7 H s 75 -0.280472 3 C pz
16 0.276580 1 C py 17 0.245242 1 C pz
12 0.177777 1 C py 13 0.157670 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.185435D-01
MO Center= -8.1D-01, -5.3D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.341807 5 H s 130 -0.733868 6 H s
140 -0.734186 7 H s 68 0.463041 3 C s
75 0.463922 3 C pz 74 -0.411382 3 C py
72 0.408684 3 C s 43 -0.402314 2 O s
14 0.230940 1 C s 129 -0.201680 6 H s
Vector 23 Occ=0.000000D+00 E=-9.768132D-02
MO Center= -1.3D+00, -2.3D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.123756 5 H s 17 -1.689627 1 C pz
130 -1.554111 6 H s 140 -1.554961 7 H s
16 1.498488 1 C py 119 1.273766 5 H s
10 1.008781 1 C s 129 -0.776159 6 H s
139 -0.776600 7 H s 14 0.716930 1 C s
Vector 24 Occ=0.000000D+00 E=-8.070856D-02
MO Center= -9.2D-01, -1.9D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.029431 6 H s 140 -3.028656 7 H s
16 1.686838 1 C py 17 1.496203 1 C pz
129 1.320107 6 H s 139 -1.319631 7 H s
74 0.580967 3 C py 75 0.515402 3 C pz
12 0.497778 1 C py 13 0.441553 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.775015D-02
MO Center= 1.8D-02, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.072398 4 O s 15 -1.111995 1 C px
75 1.012183 3 C pz 73 -0.915761 3 C px
74 -0.903367 3 C py 17 -0.810747 1 C pz
39 -0.746941 2 O s 16 0.729532 1 C py
140 -0.554254 7 H s 130 -0.548156 6 H s
Vector 26 Occ=0.000000D+00 E=-6.752785D-02
MO Center= -7.9D-01, -4.2D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.621453 1 C py 17 1.443439 1 C pz
130 0.895085 6 H s 129 0.886730 6 H s
140 -0.890728 7 H s 139 -0.884760 7 H s
74 -0.879237 3 C py 75 -0.786678 3 C pz
12 0.275697 1 C py 13 0.244910 1 C pz
Vector 27 Occ=0.000000D+00 E=-5.852312D-02
MO Center= -1.3D-01, -1.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.918085 2 O s 17 1.884248 1 C pz
120 -1.765144 5 H s 16 -1.670913 1 C py
68 -1.640755 3 C s 73 -1.628455 3 C px
72 1.581210 3 C s 15 -1.451745 1 C px
14 -1.376586 1 C s 10 -0.850094 1 C s
Vector 28 Occ=0.000000D+00 E=-5.199917D-02
MO Center= -2.9D-01, 7.8D-02, -8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.554019 2 O s 14 -1.605911 1 C s
73 1.591615 3 C px 130 1.219953 6 H s
140 1.220339 7 H s 101 -1.181340 4 O s
72 -0.766986 3 C s 15 -0.725669 1 C px
17 0.703337 1 C pz 16 -0.624076 1 C py
Vector 29 Occ=0.000000D+00 E=-2.390380D-02
MO Center= -1.2D+00, 1.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.605613 1 C s 72 -5.213207 3 C s
130 -2.742199 6 H s 140 -2.741947 7 H s
73 2.659547 3 C px 15 1.985055 1 C px
10 -1.666798 1 C s 17 -1.083835 1 C pz
16 0.960832 1 C py 68 -0.905327 3 C s
Vector 30 Occ=0.000000D+00 E=-6.711638D-03
MO Center= -1.0D+00, -8.2D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.573231 3 C s 120 -3.891392 5 H s
15 -2.676509 1 C px 73 -1.984031 3 C px
10 -1.652730 1 C s 68 -1.401065 3 C s
17 1.208409 1 C pz 16 -1.070534 1 C py
119 0.932534 5 H s 101 -0.826470 4 O s
Vector 31 Occ=0.000000D+00 E= 5.442298D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.092004 6 H s 140 -5.092127 7 H s
16 1.893157 1 C py 17 1.677960 1 C pz
129 -1.416701 6 H s 139 1.416230 7 H s
12 -0.970261 1 C py 13 -0.860207 1 C pz
128 -0.392022 6 H s 138 0.392025 7 H s
Vector 32 Occ=0.000000D+00 E= 1.164470D-02
MO Center= -1.7D+00, -1.0D+00, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.310046 5 H s 14 -4.405433 1 C s
130 -2.255764 6 H s 140 -2.256504 7 H s
68 -2.010512 3 C s 17 -1.961188 1 C pz
72 1.888928 3 C s 10 -1.816587 1 C s
16 1.739256 1 C py 43 1.098229 2 O s
Vector 33 Occ=0.000000D+00 E= 1.654752D-02
MO Center= -7.8D-01, -4.8D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.368151 3 C s 68 4.683850 3 C s
14 4.388887 1 C s 43 -3.473664 2 O s
130 -2.785984 6 H s 140 -2.785331 7 H s
10 2.363630 1 C s 15 -2.361970 1 C px
119 -2.160763 5 H s 73 -1.969396 3 C px
Vector 34 Occ=0.000000D+00 E= 5.016132D-02
MO Center= 3.1D-01, 9.9D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.032035 6 H s 140 -3.030879 7 H s
16 1.968318 1 C py 17 1.745791 1 C pz
45 -1.280848 2 O py 46 -1.135251 2 O pz
103 0.926443 4 O py 104 0.821910 4 O pz
12 0.307991 1 C py 13 0.273083 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.284593D-02
MO Center= -8.1D-02, 2.5D-01, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.535021 1 C s 43 4.676507 2 O s
72 -3.747666 3 C s 129 -3.016827 6 H s
139 -3.017645 7 H s 101 -2.387302 4 O s
46 -2.178768 2 O pz 45 1.930811 2 O py
69 1.850603 3 C px 130 -1.687741 6 H s
Vector 36 Occ=0.000000D+00 E= 8.806318D-02
MO Center= -3.1D-01, -1.1D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.844544 1 C s 72 -7.472808 3 C s
68 -5.126109 3 C s 10 5.086545 1 C s
101 4.331236 4 O s 43 -3.454814 2 O s
119 -3.179581 5 H s 73 2.878638 3 C px
15 2.816226 1 C px 129 -2.663416 6 H s
Vector 37 Occ=0.000000D+00 E= 9.821843D-02
MO Center= 8.2D-02, -7.4D-01, 8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.901702 3 C s 14 6.782920 1 C s
44 6.076614 2 O px 10 5.729979 1 C s
68 -4.663816 3 C s 15 2.753778 1 C px
6 -1.411473 1 C s 11 1.356548 1 C px
75 -1.242340 3 C pz 73 1.200232 3 C px
Vector 38 Occ=0.000000D+00 E= 1.064501D-01
MO Center= 9.6D-01, -4.1D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.851375 1 C s 43 -4.841578 2 O s
68 2.508622 3 C s 73 1.947399 3 C px
15 1.485858 1 C px 72 -1.480146 3 C s
10 1.305922 1 C s 75 1.301904 3 C pz
120 -1.211341 5 H s 74 -1.156162 3 C py
Vector 39 Occ=0.000000D+00 E= 1.104934D-01
MO Center= 7.5D-01, 4.9D-02, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.844190 6 H s 140 -2.844372 7 H s
74 2.020903 3 C py 75 1.792285 3 C pz
45 -1.743204 2 O py 46 -1.546858 2 O pz
103 -1.494313 4 O py 16 1.437052 1 C py
104 -1.325840 4 O pz 17 1.274149 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.342067D-01
MO Center= 1.3D+00, 1.1D+00, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.594909 4 O s 14 -5.242060 1 C s
68 -3.872520 3 C s 72 -2.547536 3 C s
10 -2.350415 1 C s 75 1.906936 3 C pz
74 -1.690065 3 C py 73 -1.490337 3 C px
44 -1.307721 2 O px 69 -1.302042 3 C px
Vector 41 Occ=0.000000D+00 E= 1.433418D-01
MO Center= 9.2D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.987593 3 C s 43 10.527826 2 O s
68 -7.994193 3 C s 73 6.589962 3 C px
14 3.524260 1 C s 15 2.827895 1 C px
102 -2.831097 4 O px 120 1.789631 5 H s
46 -1.689567 2 O pz 45 1.497465 2 O py
Vector 42 Occ=0.000000D+00 E= 1.998079D-01
MO Center= -9.4D-01, -2.0D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.437108 6 H s 139 -1.437106 7 H s
128 -0.940346 6 H s 138 0.940227 7 H s
16 0.839171 1 C py 17 0.743815 1 C pz
12 -0.656023 1 C py 13 -0.581657 1 C pz
74 -0.550481 3 C py 75 -0.487629 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.275435D-01
MO Center= -1.6D+00, 6.9D-02, -7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.732950 3 C s 14 3.421437 1 C s
119 2.628679 5 H s 17 -2.575553 1 C pz
16 2.285091 1 C py 120 2.207533 5 H s
72 -2.181479 3 C s 39 1.842107 2 O s
129 -1.845656 6 H s 139 -1.846825 7 H s
Vector 44 Occ=0.000000D+00 E= 2.495906D-01
MO Center= -1.3D+00, -2.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.760507 1 C py 130 1.688402 6 H s
140 -1.686576 7 H s 17 1.563141 1 C pz
129 1.224318 6 H s 139 -1.223336 7 H s
70 0.557615 3 C py 45 -0.553938 2 O py
128 -0.526489 6 H s 138 0.525864 7 H s
Vector 45 Occ=0.000000D+00 E= 2.851132D-01
MO Center= -9.5D-01, 4.3D-02, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.428068 1 C s 43 -4.437548 2 O s
14 3.945056 1 C s 6 -3.091232 1 C s
11 2.629563 1 C px 72 2.498516 3 C s
68 2.208895 3 C s 129 -2.034723 6 H s
139 -2.035172 7 H s 27 -1.693287 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.138145D-01
MO Center= -1.1D+00, -2.6D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.732503 1 C s 68 -9.457883 3 C s
10 7.542557 1 C s 69 3.256250 3 C px
72 -3.196493 3 C s 129 -3.162971 6 H s
139 -3.162150 7 H s 64 3.133624 3 C s
43 2.906978 2 O s 120 -2.778039 5 H s
Vector 47 Occ=0.000000D+00 E= 3.349640D-01
MO Center= -2.2D+00, -1.5D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.780758 1 C s 6 -4.953162 1 C s
24 -2.877695 1 C dxx 14 -2.670939 1 C s
129 -2.585190 6 H s 139 -2.584603 7 H s
29 -2.498749 1 C dzz 27 -2.476828 1 C dyy
119 -1.626293 5 H s 11 -1.608440 1 C px
Vector 48 Occ=0.000000D+00 E= 3.419963D-01
MO Center= -4.7D-01, 7.5D-02, -8.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.568724 6 H s 140 -2.566863 7 H s
12 -1.944259 1 C py 129 -1.842864 6 H s
139 1.844675 7 H s 13 -1.724731 1 C pz
16 1.274805 1 C py 70 1.147063 3 C py
17 1.130910 1 C pz 71 1.015893 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.519643D-01
MO Center= -1.8D+00, -5.8D-01, 6.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.006418 1 C s 119 -4.927021 5 H s
10 4.851182 1 C s 43 -3.755254 2 O s
130 -2.503421 6 H s 140 -2.506803 7 H s
13 2.478139 1 C pz 120 2.259565 5 H s
12 -2.200069 1 C py 97 1.639748 4 O s
Vector 50 Occ=0.000000D+00 E= 3.692745D-01
MO Center= -7.0D-01, 7.2D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.366022 1 C py 129 2.272686 6 H s
139 -2.273251 7 H s 13 2.099708 1 C pz
130 -1.868801 6 H s 140 1.866724 7 H s
70 1.385101 3 C py 71 1.228249 3 C pz
128 0.853425 6 H s 138 -0.852657 7 H s
Vector 51 Occ=0.000000D+00 E= 3.876585D-01
MO Center= -4.8D-01, -1.3D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.916085 3 C s 14 8.723192 1 C s
43 -7.175306 2 O s 64 -5.008604 3 C s
101 -4.297868 4 O s 82 -2.878668 3 C dxx
87 -2.478309 3 C dzz 85 -2.418423 3 C dyy
120 -2.120224 5 H s 129 -2.106363 6 H s
Vector 52 Occ=0.000000D+00 E= 4.213970D-01
MO Center= 5.5D-01, 4.1D-01, -4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.939105 3 C s 101 -10.454176 4 O s
69 5.989688 3 C px 97 -5.372275 4 O s
71 -5.130525 3 C pz 14 -4.761621 1 C s
70 4.546708 3 C py 43 4.313269 2 O s
39 3.483747 2 O s 72 3.425405 3 C s
Vector 53 Occ=0.000000D+00 E= 4.398359D-01
MO Center= 5.4D-01, -4.2D-01, 4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.226126 3 C s 43 -9.152453 2 O s
72 7.516143 3 C s 14 -6.612427 1 C s
64 -4.731064 3 C s 44 -4.603924 2 O px
71 2.967646 3 C pz 70 -2.630131 3 C py
85 -2.433309 3 C dyy 39 -2.420324 2 O s
Vector 54 Occ=0.000000D+00 E= 4.670058D-01
MO Center= -2.9D-01, 3.1D-03, -3.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.888952 1 C py 45 -0.799998 2 O py
13 0.787424 1 C pz 46 -0.709168 2 O pz
83 0.628303 3 C dxy 84 0.557289 3 C dxz
129 0.488653 6 H s 139 -0.489134 7 H s
85 -0.455789 3 C dyy 87 0.455507 3 C dzz
Vector 55 Occ=0.000000D+00 E= 4.999759D-01
MO Center= -3.5D-02, -2.3D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.036857 1 C s 43 -7.325403 2 O s
6 -4.116026 1 C s 44 3.949870 2 O px
11 3.126435 1 C px 27 -2.206541 1 C dyy
29 -2.190558 1 C dzz 24 -2.025460 1 C dxx
68 1.833693 3 C s 69 -1.691402 3 C px
Vector 56 Occ=0.000000D+00 E= 5.396435D-01
MO Center= 1.5D-01, -2.5D-02, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.811301 2 O s 10 3.607462 1 C s
39 -3.110247 2 O s 69 -2.886513 3 C px
101 1.981986 4 O s 14 1.961133 1 C s
71 1.312420 3 C pz 70 -1.163459 3 C py
119 -1.045003 5 H s 6 -0.997623 1 C s
Vector 57 Occ=0.000000D+00 E= 5.690034D-01
MO Center= 1.2D-01, 3.7D-02, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.069659 2 O s 69 6.215141 3 C px
68 -5.863314 3 C s 101 -5.044651 4 O s
39 4.695522 2 O s 71 -4.506200 3 C pz
70 3.993794 3 C py 14 -3.862579 1 C s
97 -3.275167 4 O s 10 3.112789 1 C s
Vector 58 Occ=0.000000D+00 E= 6.118456D-01
MO Center= -1.8D+00, -2.4D-01, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.743640 7 H pz 135 0.719375 6 H py
125 -0.507030 5 H py 126 -0.449455 5 H pz
136 -0.245854 6 H pz 145 -0.157929 7 H py
83 -0.084262 3 C dxy 84 -0.074615 3 C dxz
27 0.072253 1 C dyy 29 -0.072085 1 C dzz
Vector 59 Occ=0.000000D+00 E= 6.497282D-01
MO Center= 1.8D-01, 4.7D-02, -5.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.133818 3 C dxy 84 1.004189 3 C dxz
85 0.859146 3 C dyy 87 -0.858690 3 C dzz
128 -0.774478 6 H s 138 0.774130 7 H s
99 -0.661712 4 O py 100 -0.586577 4 O pz
25 0.558094 1 C dxy 27 -0.546244 1 C dyy
Vector 60 Occ=0.000000D+00 E= 6.629019D-01
MO Center= 2.7D-01, -5.6D-02, 6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.539670 4 O s 64 -4.350995 3 C s
43 -4.243918 2 O s 14 -3.940940 1 C s
82 -3.698981 3 C dxx 101 3.330752 4 O s
69 -3.158180 3 C px 39 2.747749 2 O s
72 2.570822 3 C s 84 2.488713 3 C dxz
Vector 61 Occ=0.000000D+00 E= 7.516669D-01
MO Center= -7.4D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.382819 1 C py 13 1.225750 1 C pz
128 0.932316 6 H s 138 -0.932302 7 H s
45 -0.782159 2 O py 41 0.707225 2 O py
46 -0.693288 2 O pz 42 0.627268 2 O pz
99 -0.597728 4 O py 100 -0.530099 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.790699D-01
MO Center= -6.7D-01, -1.5D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.081987 3 C s 43 -4.845873 2 O s
39 -4.319489 2 O s 10 2.628598 1 C s
14 1.928624 1 C s 69 -1.722040 3 C px
86 -1.720222 3 C dyz 84 -1.594814 3 C dxz
71 1.557678 3 C pz 98 1.438658 4 O px
Vector 63 Occ=0.000000D+00 E= 7.910678D-01
MO Center= 3.6D-01, -1.2D-01, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.542913 2 O s 43 -5.670396 2 O s
97 4.972479 4 O s 72 3.495179 3 C s
101 -3.394886 4 O s 14 2.685415 1 C s
68 2.204763 3 C s 35 -2.171029 2 O s
64 -1.873880 3 C s 93 -1.457475 4 O s
Vector 64 Occ=0.000000D+00 E= 8.169740D-01
MO Center= 6.0D-01, 3.8D-01, -4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.439955 4 O py 100 1.276442 4 O pz
103 -1.030487 4 O py 12 0.939184 1 C py
104 -0.913263 4 O pz 13 0.831680 1 C pz
25 0.788380 1 C dxy 26 0.699070 1 C dxz
41 -0.677332 2 O py 42 -0.601396 2 O pz
Vector 65 Occ=0.000000D+00 E= 8.273128D-01
MO Center= -4.1D-01, -9.4D-02, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.635254 1 C s 72 -2.956012 3 C s
101 -2.334241 4 O s 73 2.044567 3 C px
118 2.015293 5 H s 40 -1.963544 2 O px
44 1.911909 2 O px 43 1.784422 2 O s
64 1.690649 3 C s 98 1.491510 4 O px
Vector 66 Occ=0.000000D+00 E= 8.521617D-01
MO Center= 5.5D-01, 3.5D-01, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.718403 4 O px 43 2.659741 2 O s
97 -2.446028 4 O s 64 2.296175 3 C s
10 -1.974328 1 C s 73 1.974489 3 C px
101 -1.564275 4 O s 87 1.512652 3 C dzz
72 -1.492938 3 C s 69 1.440076 3 C px
Vector 67 Occ=0.000000D+00 E= 8.602579D-01
MO Center= 6.2D-01, 3.4D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.787729 4 O s 39 3.356716 2 O s
10 -2.534502 1 C s 72 -2.457957 3 C s
68 -2.182824 3 C s 40 -1.971520 2 O px
100 1.576431 4 O pz 69 -1.507062 3 C px
99 -1.397370 4 O py 11 -1.291997 1 C px
Vector 68 Occ=0.000000D+00 E= 8.792833D-01
MO Center= -6.9D-01, -2.8D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.847642 6 H s 138 -1.847505 7 H s
12 1.702882 1 C py 130 -1.680682 6 H s
140 1.680690 7 H s 13 1.509056 1 C pz
16 -1.247512 1 C py 17 -1.106394 1 C pz
27 0.934148 1 C dyy 29 -0.934912 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.865183D-01
MO Center= -2.4D-01, -1.1D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.973299 3 C s 10 -5.140408 1 C s
14 -2.779370 1 C s 40 -2.306273 2 O px
11 -1.886773 1 C px 101 -1.537183 4 O s
64 -1.343361 3 C s 129 1.346101 6 H s
139 1.346475 7 H s 69 -1.318808 3 C px
Vector 70 Occ=0.000000D+00 E= 9.035602D-01
MO Center= -3.8D-01, -1.8D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.080906 4 O s 68 7.006458 3 C s
43 -3.648012 2 O s 72 2.659153 3 C s
118 2.471937 5 H s 14 -2.146058 1 C s
13 -2.026827 1 C pz 28 1.959974 1 C dyz
12 1.797211 1 C py 42 1.621286 2 O pz
Vector 71 Occ=0.000000D+00 E= 9.410681D-01
MO Center= -2.1D-01, -1.2D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.503575 1 C dxy 26 1.333161 1 C dxz
41 -1.273925 2 O py 42 -1.129868 2 O pz
128 -0.850790 6 H s 138 0.850438 7 H s
45 0.806646 2 O py 46 0.714745 2 O pz
130 -0.699534 6 H s 140 0.699613 7 H s
Vector 72 Occ=0.000000D+00 E= 9.781757D-01
MO Center= -1.6D+00, -2.3D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.879488 1 C s 14 6.101192 1 C s
11 4.303228 1 C px 97 -3.523714 4 O s
43 -2.948722 2 O s 119 -2.008208 5 H s
44 1.853779 2 O px 40 1.823541 2 O px
6 -1.790204 1 C s 69 1.720949 3 C px
Vector 73 Occ=0.000000D+00 E= 1.075092D+00
MO Center= -5.6D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.393886 3 C s 97 4.400922 4 O s
64 -3.650062 3 C s 69 -3.385854 3 C px
10 -3.141738 1 C s 39 -2.995910 2 O s
43 -2.861963 2 O s 87 -2.660585 3 C dzz
40 2.548674 2 O px 85 -2.488683 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.090184D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.683967 1 C dyy 29 -1.683431 1 C dzz
125 1.310858 5 H py 126 1.162436 5 H pz
12 -1.097353 1 C py 129 -1.067155 6 H s
139 1.068370 7 H s 25 1.026638 1 C dxy
13 -0.971228 1 C pz 26 0.910703 1 C dxz
Vector 75 Occ=0.000000D+00 E= 1.127435D+00
MO Center= -1.3D+00, -1.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.705790 4 O s 69 -4.470028 3 C px
43 -4.139280 2 O s 39 -3.765475 2 O s
28 -3.618011 1 C dyz 71 3.386964 3 C pz
101 3.220968 4 O s 70 -3.001881 3 C py
98 -1.528862 4 O px 118 -1.338692 5 H s
Vector 76 Occ=0.000000D+00 E= 1.179684D+00
MO Center= 3.2D-01, 2.8D-01, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.245992 3 C s 39 12.788034 2 O s
97 -9.210262 4 O s 101 -9.117514 4 O s
69 8.182224 3 C px 71 -6.643134 3 C pz
70 5.887623 3 C py 64 -5.783495 3 C s
87 -4.299635 3 C dzz 85 -4.180369 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.190762D+00
MO Center= -1.8D+00, -2.6D-02, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.435785 6 H s 138 -3.435940 7 H s
12 3.057085 1 C py 13 2.710431 1 C pz
129 2.314114 6 H s 139 -2.313406 7 H s
145 2.139840 7 H py 136 2.082625 6 H pz
8 1.659429 1 C py 130 -1.504362 6 H s
Vector 78 Occ=0.000000D+00 E= 1.205279D+00
MO Center= -1.4D+00, -3.3D-01, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.067140 1 C s 118 4.012505 5 H s
97 3.741637 4 O s 68 -2.681879 3 C s
39 -2.549692 2 O s 69 -2.454751 3 C px
13 -2.334925 1 C pz 101 2.345433 4 O s
28 2.295194 1 C dyz 119 2.161571 5 H s
Vector 79 Occ=0.000000D+00 E= 1.239988D+00
MO Center= -1.3D+00, -3.8D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.896198 1 C s 6 -8.022263 1 C s
43 -7.070701 2 O s 68 6.903586 3 C s
27 -6.475518 1 C dyy 29 -6.419837 1 C dzz
24 -5.273088 1 C dxx 97 4.319926 4 O s
64 -2.626922 3 C s 69 -2.503139 3 C px
Vector 80 Occ=0.000000D+00 E= 1.261740D+00
MO Center= 1.2D-01, -2.1D-02, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.681323 3 C s 97 10.881330 4 O s
43 -10.331733 2 O s 64 -7.957264 3 C s
69 -6.637481 3 C px 39 -6.014007 2 O s
82 -5.847855 3 C dxx 85 -5.549449 3 C dyy
87 -5.576849 3 C dzz 71 5.436246 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.297392D+00
MO Center= 1.2D+00, 5.2D-01, -5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.868028 4 O dxy 113 0.769178 4 O dxz
25 -0.685859 1 C dxy 114 -0.617710 4 O dyy
116 0.617604 4 O dzz 26 -0.607935 1 C dxz
12 -0.554303 1 C py 13 -0.491028 1 C pz
128 -0.465461 6 H s 138 0.464565 7 H s
Vector 82 Occ=0.000000D+00 E= 1.342717D+00
MO Center= 5.8D-01, 4.1D-01, -4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.224567 1 C s 6 2.988338 1 C s
11 -2.906619 1 C px 43 2.101401 2 O s
39 1.802350 2 O s 27 1.728501 1 C dyy
29 1.708237 1 C dzz 72 -1.466150 3 C s
128 -1.366591 6 H s 138 -1.366868 7 H s
Vector 83 Occ=0.000000D+00 E= 1.352389D+00
MO Center= -1.2D+00, -1.5D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.619897 1 C s 14 4.941720 1 C s
27 3.991255 1 C dyy 29 3.940654 1 C dzz
128 -3.374581 6 H s 138 -3.375174 7 H s
118 -3.038361 5 H s 145 2.218144 7 H py
136 -2.155576 6 H pz 10 -2.118689 1 C s
Vector 84 Occ=0.000000D+00 E= 1.546998D+00
MO Center= -1.5D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.359646 1 C dxy 26 1.204212 1 C dxz
41 -0.815819 2 O py 12 0.747967 1 C py
42 -0.722658 2 O pz 56 -0.717116 2 O dyy
58 0.717289 2 O dzz 54 0.699847 2 O dxy
13 0.663439 1 C pz 55 0.619546 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.562870D+00
MO Center= -1.7D-01, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.304982 3 C s 10 1.739848 1 C s
24 -1.641711 1 C dxx 6 -1.619473 1 C s
57 -1.529339 2 O dyz 43 -1.498297 2 O s
64 -1.463254 3 C s 40 -1.424195 2 O px
118 1.053300 5 H s 26 1.041434 1 C dxz
Vector 86 Occ=0.000000D+00 E= 1.652089D+00
MO Center= 3.0D-01, -8.9D-02, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.257619 2 O dxy 55 1.114656 2 O dxz
25 1.043794 1 C dxy 26 0.925148 1 C dxz
128 -0.534997 6 H s 138 0.534725 7 H s
114 -0.471775 4 O dyy 116 0.471723 4 O dzz
112 -0.395715 4 O dxy 113 -0.350664 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.749716D+00
MO Center= -1.5D-01, -1.7D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.531710 2 O s 43 2.292034 2 O s
6 -1.554889 1 C s 11 -1.452940 1 C px
24 -1.435168 1 C dxx 14 -1.405146 1 C s
69 1.292626 3 C px 40 -1.283013 2 O px
71 -1.248499 3 C pz 68 -1.151632 3 C s
Vector 88 Occ=0.000000D+00 E= 2.048316D+00
MO Center= 5.2D-01, 2.6D-02, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.263123 4 O s 39 10.212033 2 O s
84 8.591002 3 C dxz 64 -8.186881 3 C s
83 -7.613943 3 C dxy 82 -7.325471 3 C dxx
86 5.665850 3 C dyz 87 -4.710921 3 C dzz
85 -4.025100 3 C dyy 98 -3.639810 4 O px
Vector 89 Occ=0.000000D+00 E= 2.107302D+00
MO Center= 6.6D-01, 2.9D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.213688 2 O s 86 3.730851 3 C dyz
40 2.919631 2 O px 87 -2.694244 3 C dzz
64 -2.674786 3 C s 85 -2.247823 3 C dyy
69 2.128581 3 C px 98 -2.014400 4 O px
101 -1.992530 4 O s 84 1.875598 3 C dxz
Vector 90 Occ=0.000000D+00 E= 2.109557D+00
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.529543 3 C dxy 84 2.247289 3 C dxz
85 1.742736 3 C dyy 87 -1.750306 3 C dzz
99 -1.479893 4 O py 41 1.394246 2 O py
100 -1.313154 4 O pz 42 1.233876 2 O pz
112 1.203478 4 O dxy 113 1.066578 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.188558D+00
MO Center= 2.7D-01, -1.6D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.518381 2 O s 68 -5.164688 3 C s
43 2.534601 2 O s 69 2.108966 3 C px
40 1.878603 2 O px 71 -1.819941 3 C pz
42 -1.646495 2 O pz 70 1.612956 3 C py
55 -1.530307 2 O dxz 35 -1.519059 2 O s
Vector 92 Occ=0.000000D+00 E= 2.313537D+00
MO Center= -1.3D+00, -4.3D-02, 4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.490303 6 H s 138 -2.489528 7 H s
12 1.361001 1 C py 13 1.207493 1 C pz
127 -1.021026 6 H s 137 1.020744 7 H s
136 0.839904 6 H pz 145 0.841192 7 H py
8 0.651415 1 C py 16 -0.623729 1 C py
Vector 93 Occ=0.000000D+00 E= 2.373385D+00
MO Center= 1.2D+00, 4.8D-01, -5.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.453008 4 O s 39 -8.260272 2 O s
69 -6.631099 3 C px 43 -5.611730 2 O s
71 5.321324 3 C pz 101 5.263290 4 O s
70 -4.716064 3 C py 98 -3.394846 4 O px
65 -2.340788 3 C px 100 2.322496 4 O pz
Vector 94 Occ=0.000000D+00 E= 2.502856D+00
MO Center= -1.2D+00, -3.0D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.331694 3 C dxx 118 -3.313515 5 H s
97 -3.234566 4 O s 84 -2.819464 3 C dxz
39 -2.695936 2 O s 64 2.704687 3 C s
83 2.498771 3 C dxy 14 1.916985 1 C s
43 -1.799017 2 O s 13 1.715688 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.519902D+00
MO Center= 4.3D-01, 1.7D-01, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.417540 3 C py 67 1.254968 3 C pz
128 -1.068424 6 H s 138 1.067147 7 H s
62 -0.906991 3 C py 70 -0.825317 3 C py
63 -0.803189 3 C pz 12 -0.753711 1 C py
71 -0.731733 3 C pz 13 -0.668962 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.539847D+00
MO Center= 5.0D-01, 8.7D-02, -9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.162480 4 O s 69 2.053794 3 C px
118 -1.916030 5 H s 68 1.396676 3 C s
101 -1.387221 4 O s 39 1.361265 2 O s
67 -1.354812 3 C pz 10 -1.279215 1 C s
6 1.196140 1 C s 66 1.199318 3 C py
Vector 97 Occ=0.000000D+00 E= 2.705936D+00
MO Center= -3.7D-01, -4.4D-01, 4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.242007 2 O s 43 -3.382910 2 O s
14 2.936944 1 C s 58 -2.326456 2 O dzz
56 -2.287104 2 O dyy 53 -2.156408 2 O dxx
97 1.900557 4 O s 10 1.739529 1 C s
101 -1.365378 4 O s 68 1.269610 3 C s
Vector 98 Occ=0.000000D+00 E= 2.754581D+00
MO Center= -9.8D-01, -1.0D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.316733 1 C s 118 -3.772658 5 H s
128 -3.762402 6 H s 138 -3.762265 7 H s
14 -3.612160 1 C s 39 -3.242360 2 O s
27 2.355016 1 C dyy 29 2.351380 1 C dzz
24 2.209655 1 C dxx 101 1.437774 4 O s
Vector 99 Occ=0.000000D+00 E= 2.828336D+00
MO Center= 1.1D+00, 5.0D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.749507 4 O s 39 -3.605736 2 O s
111 -2.432002 4 O dxx 116 -2.323044 4 O dzz
114 -2.285982 4 O dyy 93 -1.719123 4 O s
65 1.679417 3 C px 69 -1.519280 3 C px
101 -1.340565 4 O s 67 -1.278731 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.832540D+00
MO Center= 3.0D-01, 9.8D-02, -1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.007986 3 C dxy 78 0.894702 3 C dxz
128 0.666486 6 H s 138 -0.663639 7 H s
79 -0.551692 3 C dyy 81 0.551380 3 C dzz
27 0.432457 1 C dyy 29 -0.433604 1 C dzz
85 0.345425 3 C dyy 87 -0.345174 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.881135D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.093483 6 H s 138 -2.094111 7 H s
12 1.030827 1 C py 25 -0.954680 1 C dxy
13 0.913694 1 C pz 8 0.878420 1 C py
26 -0.845977 1 C dxz 19 0.837485 1 C dxy
27 0.817292 1 C dyy 29 -0.817154 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.914690D+00
MO Center= -1.0D+00, -1.4D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.825910 6 H s 138 2.825357 7 H s
39 1.976099 2 O s 6 -1.949295 1 C s
28 -1.485511 1 C dyz 27 -1.287940 1 C dyy
29 -1.108931 1 C dzz 82 -0.961819 3 C dxx
43 0.934703 2 O s 84 0.895404 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.961467D+00
MO Center= -6.3D-01, -1.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.671269 4 O s 118 -3.596344 5 H s
6 2.388713 1 C s 39 -2.213900 2 O s
128 -2.037715 6 H s 138 -2.038109 7 H s
69 -1.609958 3 C px 29 1.530703 1 C dzz
27 1.372599 1 C dyy 28 -1.311099 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.038700D+00
MO Center= -1.7D-01, -1.2D-02, 1.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.514799 4 O s 43 -1.177165 2 O s
28 -1.115050 1 C dyz 69 -0.876837 3 C px
128 0.875164 6 H s 138 0.874589 7 H s
14 -0.815055 1 C s 80 0.792637 3 C dyz
72 0.723203 3 C s 76 0.719348 3 C dxx
Vector 105 Occ=0.000000D+00 E= 3.056825D+00
MO Center= -1.2D-01, 3.0D-02, -3.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.877086 1 C dxy 26 0.777842 1 C dxz
79 0.730568 3 C dyy 81 -0.730131 3 C dzz
19 -0.637686 1 C dxy 20 -0.565138 1 C dxz
54 0.406023 2 O dxy 77 0.404236 3 C dxy
112 0.370777 4 O dxy 12 0.358575 1 C py
Vector 106 Occ=0.000000D+00 E= 3.093973D+00
MO Center= -9.0D-01, -1.4D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.924250 1 C s 97 -4.022602 4 O s
40 3.119405 2 O px 11 2.673287 1 C px
6 -2.622894 1 C s 69 2.352479 3 C px
27 -1.998087 1 C dyy 29 -1.945801 1 C dzz
7 1.905590 1 C px 71 -1.774196 3 C pz
Vector 107 Occ=0.000000D+00 E= 3.167492D+00
MO Center= -4.4D-01, -4.4D-02, 4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.973097 3 C dxy 78 0.862372 3 C dxz
25 -0.725474 1 C dxy 27 -0.674220 1 C dyy
29 0.673984 1 C dzz 26 -0.642086 1 C dxz
19 0.606396 1 C dxy 20 0.536928 1 C dxz
21 0.444506 1 C dyy 23 -0.444388 1 C dzz
Vector 108 Occ=0.000000D+00 E= 3.234574D+00
MO Center= -1.2D+00, -2.3D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.779207 4 O s 39 -2.179084 2 O s
69 -2.188210 3 C px 64 -1.503365 3 C s
26 1.440998 1 C dxz 25 -1.276650 1 C dxy
87 -1.205238 3 C dzz 9 -1.143670 1 C pz
14 1.142219 1 C s 68 1.109250 3 C s
Vector 109 Occ=0.000000D+00 E= 3.265589D+00
MO Center= -8.4D-01, -2.8D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.480714 2 O s 97 -8.449019 4 O s
69 4.208536 3 C px 71 -3.155874 3 C pz
70 2.796924 3 C py 118 2.627842 5 H s
43 2.231753 2 O s 14 -1.808721 1 C s
65 1.702324 3 C px 9 -1.682851 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.310336D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.378471 6 H s 138 -3.378907 7 H s
8 2.675223 1 C py 9 2.371168 1 C pz
12 1.987754 1 C py 13 1.762181 1 C pz
145 1.584219 7 H py 136 1.548073 6 H pz
27 1.402755 1 C dyy 29 -1.402536 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.404893D+00
MO Center= -3.2D-02, -3.8D-02, 4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.892812 2 O s 97 -7.279818 4 O s
69 4.155029 3 C px 68 3.290721 3 C s
71 -3.262390 3 C pz 70 2.891284 3 C py
101 -2.819634 4 O s 65 2.675154 3 C px
42 -2.189264 2 O pz 43 2.109388 2 O s
Vector 112 Occ=0.000000D+00 E= 3.452694D+00
MO Center= -8.6D-01, -9.6D-02, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.233578 2 O s 97 -2.810257 4 O s
68 2.432217 3 C s 28 -2.134884 1 C dyz
118 -2.047028 5 H s 13 1.617511 1 C pz
128 1.522362 6 H s 138 1.521729 7 H s
9 1.452805 1 C pz 14 -1.451214 1 C s
Vector 113 Occ=0.000000D+00 E= 3.552975D+00
MO Center= -1.9D+00, -2.4D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.730784 7 H pz 132 0.706375 6 H py
122 -0.524819 5 H py 146 -0.523592 7 H pz
135 -0.503463 6 H py 123 -0.465275 5 H pz
125 0.391097 5 H py 126 0.346623 5 H pz
133 -0.246509 6 H pz 136 0.198302 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.651086D+00
MO Center= -1.4D-01, -5.4D-02, 6.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.565621 2 O s 97 -3.159725 4 O s
84 2.545063 3 C dxz 68 -2.288326 3 C s
83 -2.255637 3 C dxy 69 2.086910 3 C px
86 1.699290 3 C dyz 71 -1.690703 3 C pz
70 1.498445 3 C py 28 -1.326354 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.688613D+00
MO Center= -1.8D+00, -5.2D-02, 5.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768613 6 H px 141 -0.768482 7 H px
134 -0.613425 6 H px 144 0.613322 7 H px
25 -0.570005 1 C dxy 19 0.511328 1 C dxy
26 -0.505209 1 C dxz 12 -0.466388 1 C py
20 0.453333 1 C dxz 13 -0.413262 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.790225D+00
MO Center= -1.3D+00, -2.5D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.502549 2 O s 68 -3.205012 3 C s
43 1.824681 2 O s 69 1.658843 3 C px
84 1.646738 3 C dxz 83 -1.459332 3 C dxy
71 -1.366814 3 C pz 70 1.211246 3 C py
97 -1.139066 4 O s 28 -1.109872 1 C dyz
Vector 117 Occ=0.000000D+00 E= 3.840976D+00
MO Center= -1.9D+00, -5.2D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.757152 1 C py 122 0.704187 5 H py
125 -0.707632 5 H py 13 0.669599 1 C pz
123 0.624532 5 H pz 126 -0.627339 5 H pz
25 -0.582486 1 C dxy 19 0.539531 1 C dxy
26 -0.515600 1 C dxz 129 0.481143 6 H s
Vector 118 Occ=0.000000D+00 E= 3.844580D+00
MO Center= -1.8D+00, 5.5D-04, 4.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.030051 1 C s 28 0.943767 1 C dyz
13 0.858365 1 C pz 143 0.797242 7 H pz
146 -0.792134 7 H pz 132 -0.782908 6 H py
135 0.763336 6 H py 12 -0.759277 1 C py
97 0.750233 4 O s 119 -0.590393 5 H s
Vector 119 Occ=0.000000D+00 E= 3.899430D+00
MO Center= -1.7D+00, -3.9D-01, 4.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.013238 3 C s 39 -2.660180 2 O s
43 -2.148187 2 O s 10 1.617476 1 C s
97 1.406822 4 O s 11 1.310782 1 C px
69 -1.131869 3 C px 71 1.079912 3 C pz
70 -0.957091 3 C py 124 -0.800701 5 H px
Vector 120 Occ=0.000000D+00 E= 4.252622D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.099533 1 C s 6 1.975689 1 C s
27 1.646504 1 C dyy 29 1.622209 1 C dzz
39 -1.347802 2 O s 118 -1.099764 5 H s
128 -1.104131 6 H s 138 -1.104223 7 H s
145 0.938226 7 H py 136 -0.914381 6 H pz
Vector 121 Occ=0.000000D+00 E= 4.688500D+00
MO Center= 4.1D-01, -1.2D-01, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.019512 2 O py 38 0.903480 2 O pz
41 -0.816356 2 O py 33 -0.802616 2 O py
42 -0.723475 2 O pz 34 -0.711269 2 O pz
95 0.652178 4 O py 96 0.577959 4 O pz
130 -0.538536 6 H s 140 0.538534 7 H s
Vector 122 Occ=0.000000D+00 E= 4.759770D+00
MO Center= 9.8D-01, 3.5D-01, -3.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.987451 4 O py 96 0.875350 4 O pz
91 -0.786323 4 O py 92 -0.697048 4 O pz
37 -0.614268 2 O py 38 -0.544286 2 O pz
33 0.487705 2 O py 99 -0.488939 4 O py
34 0.432144 2 O pz 100 -0.433446 4 O pz
Vector 123 Occ=0.000000D+00 E= 4.765599D+00
MO Center= 1.3D+00, 5.8D-01, -6.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.120270 3 C s 94 1.084987 4 O px
68 1.036201 3 C s 43 -0.906804 2 O s
90 -0.857930 4 O px 96 0.838043 4 O pz
39 -0.825124 2 O s 95 -0.742996 4 O py
98 -0.725687 4 O px 73 -0.717843 3 C px
Vector 124 Occ=0.000000D+00 E= 4.789742D+00
MO Center= -1.6D+00, -5.9D-02, 6.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.147917 1 C py 9 1.017592 1 C pz
128 0.968632 6 H s 138 -0.968694 7 H s
142 0.866444 7 H py 133 0.833791 6 H pz
21 0.693718 1 C dyy 23 -0.693763 1 C dzz
19 -0.452606 1 C dxy 129 -0.452291 6 H s
Vector 125 Occ=0.000000D+00 E= 4.831595D+00
MO Center= -1.6D+00, -4.8D-01, 5.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.315110 5 H s 39 -1.291215 2 O s
22 1.186278 1 C dyz 9 -1.177586 1 C pz
8 1.043946 1 C py 68 -0.763857 3 C s
123 -0.741565 5 H pz 20 0.658075 1 C dxz
122 0.657497 5 H py 28 0.651639 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.876714D+00
MO Center= -2.0D-01, -3.3D-01, 3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.984280 2 O s 10 -1.786959 1 C s
68 -1.452906 3 C s 97 -1.173386 4 O s
36 1.099308 2 O px 72 -1.033948 3 C s
39 0.906243 2 O s 32 -0.872839 2 O px
69 0.855369 3 C px 38 0.778265 2 O pz
Vector 127 Occ=0.000000D+00 E= 5.691983D+00
MO Center= 5.2D-01, -3.6D-02, 4.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.855235 3 C px 67 -1.485004 3 C pz
66 1.316089 3 C py 36 1.277233 2 O px
68 1.274843 3 C s 64 -1.214744 3 C s
97 1.189907 4 O s 38 -1.054586 2 O pz
43 -0.945378 2 O s 37 0.934633 2 O py
Vector 128 Occ=0.000000D+00 E= 6.330543D+00
MO Center= 1.1D+00, 3.9D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.606831 3 C s 97 -5.769892 4 O s
82 4.806757 3 C dxx 84 -4.787707 3 C dxz
83 4.243142 3 C dxy 39 -4.165674 2 O s
87 3.553735 3 C dzz 68 -3.520603 3 C s
86 -3.280378 3 C dyz 85 3.156669 3 C dyy
Vector 129 Occ=0.000000D+00 E= 6.406655D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.964799 4 O dxy 107 0.854937 4 O dxz
108 -0.701092 4 O dyy 110 0.701131 4 O dzz
112 -0.479617 4 O dxy 113 -0.424987 4 O dxz
114 0.348697 4 O dyy 116 -0.348735 4 O dzz
48 -0.292983 2 O dxy 49 -0.259643 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420392D+00
MO Center= 1.5D+00, 6.7D-01, -7.6D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.524727 4 O dyz 115 -0.820110 4 O dyz
10 0.785089 1 C s 107 -0.679808 4 O dxz
106 0.602293 4 O dxy 105 -0.439119 4 O dxx
43 -0.420158 2 O s 11 0.363846 1 C px
86 0.354242 3 C dyz 40 0.314224 2 O px
Vector 131 Occ=0.000000D+00 E= 6.581522D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.796037 2 O dyy 52 -0.796095 2 O dzz
48 -0.618136 2 O dxy 106 -0.584027 4 O dxy
49 -0.547505 2 O dxz 107 -0.517483 4 O dxz
56 -0.501470 2 O dyy 58 0.501396 2 O dzz
128 0.446077 6 H s 138 -0.445796 7 H s
Vector 132 Occ=0.000000D+00 E= 6.625006D+00
MO Center= 2.3D-01, -2.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.285455 2 O s 64 -2.370613 3 C s
82 -1.971015 3 C dxx 84 1.770826 3 C dxz
51 1.672981 2 O dyz 83 -1.569403 3 C dxy
68 1.527122 3 C s 97 1.480955 4 O s
87 -1.408259 3 C dzz 57 -1.263100 2 O dyz
Vector 133 Occ=0.000000D+00 E= 6.655220D+00
MO Center= 4.2D-01, -1.0D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.222926 2 O dxy 49 1.084089 2 O dxz
54 -0.836711 2 O dxy 55 -0.741654 2 O dxz
108 -0.466564 4 O dyy 110 0.466408 4 O dzz
106 -0.435057 4 O dxy 107 -0.385615 4 O dxz
114 0.308674 4 O dyy 116 -0.308713 4 O dzz
Vector 134 Occ=0.000000D+00 E= 6.822945D+00
MO Center= 1.0D+00, 3.2D-01, -3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.138118 2 O s 97 -1.638861 4 O s
43 1.196160 2 O s 98 0.972280 4 O px
69 0.877133 3 C px 105 0.855351 4 O dxx
71 -0.748653 3 C pz 111 -0.741446 4 O dxx
109 0.699568 4 O dyz 86 -0.676675 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.942644D+00
MO Center= 8.5D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.031825 3 C dxy 84 0.914289 3 C dxz
106 -0.892310 4 O dxy 112 0.867996 4 O dxy
107 -0.790683 4 O dxz 113 0.769041 4 O dxz
85 0.729109 3 C dyy 87 -0.728800 3 C dzz
99 -0.619468 4 O py 50 -0.572252 2 O dyy
Vector 136 Occ=0.000000D+00 E= 7.015208D+00
MO Center= 7.5D-01, 1.5D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.434013 4 O s 39 -3.310065 2 O s
69 -2.757688 3 C px 43 -2.228739 2 O s
71 2.126306 3 C pz 101 1.961401 4 O s
70 -1.884455 3 C py 40 -1.729648 2 O px
65 -1.537896 3 C px 55 1.449597 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.065929D+00
MO Center= 5.1D-01, -2.5D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.390664 3 C s 97 1.687473 4 O s
39 1.541003 2 O s 82 -1.188014 3 C dxx
40 1.175058 2 O px 85 -1.111734 3 C dyy
87 -1.096803 3 C dzz 79 -1.016778 3 C dyy
49 0.976690 2 O dxz 81 -0.973169 3 C dzz
Vector 138 Occ=0.000000D+00 E= 7.095770D+00
MO Center= 2.7D-01, -1.9D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.130622 2 O s 6 1.112457 1 C s
68 -1.110273 3 C s 47 1.039420 2 O dxx
53 -0.927740 2 O dxx 87 0.728830 3 C dzz
97 -0.727488 4 O s 58 0.717386 2 O dzz
86 -0.664044 3 C dyz 56 0.647501 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.524639D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.632347 1 C s 6 6.264126 1 C s
18 -3.157272 1 C dxx 21 -3.160669 1 C dyy
23 -3.160329 1 C dzz 27 -2.638654 1 C dyy
29 -2.645510 1 C dzz 24 -2.625238 1 C dxx
2 -1.791984 1 C s 68 -1.382947 3 C s
Vector 140 Occ=0.000000D+00 E= 8.647788D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.456892 3 C s 64 4.466382 3 C s
82 -3.733157 3 C dxx 87 -3.509630 3 C dzz
85 -3.435025 3 C dyy 76 -3.074223 3 C dxx
81 -3.035912 3 C dzz 79 -3.020182 3 C dyy
43 -2.348694 2 O s 60 -1.698875 3 C s
Vector 141 Occ=0.000000D+00 E= 1.741807D+01
MO Center= 9.5D-01, 2.7D-01, -3.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.191568 4 O s 35 4.960664 2 O s
97 4.921255 4 O s 108 -2.635075 4 O dyy
110 -2.633584 4 O dzz 105 -2.619284 4 O dxx
39 2.497593 2 O s 114 -2.092325 4 O dyy
116 -2.082469 4 O dzz 111 -2.064350 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.752339D+01
MO Center= 5.4D-01, -2.3D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.047388 2 O s 97 -6.501998 4 O s
35 5.783936 2 O s 93 -4.305155 4 O s
50 -2.639589 2 O dyy 52 -2.641008 2 O dzz
47 -2.626100 2 O dxx 69 2.401712 3 C px
53 -2.386787 2 O dxx 56 -2.359104 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.470950D+01
MO Center= -1.6D+00, -2.7D-01, 3.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.871644 1 C s 6 5.521432 1 C s
2 -4.446777 1 C s 24 -2.853341 1 C dxx
27 -2.759775 1 C dyy 29 -2.767408 1 C dzz
18 -2.713737 1 C dxx 21 -2.701012 1 C dyy
23 -2.700484 1 C dzz 1 2.507144 1 C s
Vector 144 Occ=0.000000D+00 E= 3.511610D+01
MO Center= 6.7D-01, 1.6D-01, -1.8D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.900868 3 C s 64 4.988946 3 C s
60 -4.496570 3 C s 85 -3.306228 3 C dyy
87 -3.249745 3 C dzz 82 -3.153131 3 C dxx
43 -3.035766 2 O s 79 -2.745051 3 C dyy
81 -2.727989 3 C dzz 76 -2.677988 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.689192D+01
MO Center= 1.1D+00, 3.5D-01, -4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.312499 4 O s 93 4.456575 4 O s
89 -3.635772 4 O s 35 3.211867 2 O s
31 -2.392223 2 O s 88 2.268932 4 O s
114 -2.033294 4 O dyy 116 -2.023703 4 O dzz
111 -2.009186 4 O dxx 105 -1.968494 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.754139D+01
MO Center= 4.3D-01, -1.1D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.374989 2 O s 97 -6.382403 4 O s
35 4.190060 2 O s 31 -3.679619 2 O s
69 2.566582 3 C px 93 -2.560174 4 O s
89 2.417301 4 O s 53 -2.346883 2 O dxx
56 -2.307714 2 O dyy 58 -2.304559 2 O dzz
center of mass
--------------
x = 0.24535372 y = 0.05776375 z = -0.06516924
moments of inertia (a.u.)
------------------
112.322508767982 -92.599093979704 104.473194234174
-92.599093979704 364.666592066116 49.770392578829
104.473194234174 49.770392578829 352.621367620201
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.047876 -1.525104 -1.525104 2.002332
1 0 1 0 -0.107026 -0.524142 -0.524142 0.941258
1 0 0 1 0.120708 0.591403 0.591403 -1.062097
2 2 0 0 -8.061431 -89.807234 -89.807234 171.553037
2 1 1 0 1.093866 -24.265744 -24.265744 49.625354
2 1 0 1 -1.233938 27.377246 27.377246 -55.988430
2 0 2 0 -14.217175 -21.349017 -21.349017 28.480858
2 0 1 1 -0.016475 12.685023 12.685023 -25.386522
2 0 0 2 -14.213341 -24.418930 -24.418930 34.624518
Line search:
step= 1.00 grad=-5.3D-03 hess= 2.9D-03 energy= -228.204856 mode=accept
new step= 1.00 predicted energy= -228.204856
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.60076670 -0.28637783 0.32305571
2 O 8.0000 -0.05338743 -0.44456019 0.50165207
3 C 6.0000 0.72323019 0.17212003 -0.19417698
4 O 8.0000 1.54326442 0.69443286 -0.78352748
5 H 1.0000 -1.97671539 -0.95847666 1.08108455
6 H 1.0000 -1.80868531 -0.61317406 -0.68778204
7 H 1.0000 -1.80880784 0.75630843 0.52639062
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.5270437961
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0023315105 0.9412579477 -1.0620973508
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 53.4
Time prior to 1st pass: 53.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2048558488 -3.40D+02 5.37D-07 7.87D-09 54.1
d= 0,ls=0.0,diis 2 -228.2048558485 3.64D-10 3.02D-07 1.04D-08 54.7
Total DFT energy = -228.204855848457
One electron energy = -522.653092181042
Coulomb energy = 211.705564719045
Exchange-Corr. energy = -28.784372182548
Nuclear repulsion energy = 111.527043796087
Numeric. integr. density = 29.999997524527
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952554D+01
MO Center= -5.3D-02, -4.4D-01, 5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552706 2 O s 31 0.463262 2 O s
39 0.037548 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949865D+01
MO Center= 1.5D+00, 6.9D-01, -7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552647 4 O s 89 0.463419 4 O s
97 0.042076 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065479D+01
MO Center= 7.2D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565038 3 C s 60 0.453199 3 C s
68 0.091743 3 C s 64 0.030305 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050262D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.453450 1 C s
10 0.060668 1 C s 6 0.032021 1 C s
Vector 5 Occ=2.000000D+00 E=-1.456959D+00
MO Center= 4.5D-01, -2.7D-02, 3.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.416630 2 O s 64 0.301713 3 C s
93 0.252345 4 O s 39 0.180383 2 O s
68 0.149821 3 C s 31 -0.139001 2 O s
60 -0.116584 3 C s 97 0.095949 4 O s
30 -0.090586 2 O s 89 -0.087250 4 O s
Vector 6 Occ=2.000000D+00 E=-1.418621D+00
MO Center= 9.0D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.423585 4 O s 35 -0.306994 2 O s
97 0.258057 4 O s 39 -0.194486 2 O s
89 -0.143937 4 O s 61 0.111281 3 C px
65 0.108120 3 C px 31 0.101524 2 O s
88 -0.093459 4 O s 63 -0.084716 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.024044D+00
MO Center= -9.0D-01, -3.3D-01, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387288 1 C s 36 -0.223950 2 O px
64 -0.212543 3 C s 32 -0.151433 2 O px
2 -0.137158 1 C s 10 0.132980 1 C s
40 -0.126102 2 O px 1 -0.091376 1 C s
97 0.088358 4 O s 39 0.078955 2 O s
Vector 8 Occ=2.000000D+00 E=-8.572944D-01
MO Center= -5.9D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.325093 3 C s 39 -0.292351 2 O s
35 -0.272491 2 O s 6 0.253297 1 C s
97 -0.194445 4 O s 38 -0.151825 2 O pz
93 -0.142629 4 O s 37 0.134551 2 O py
36 0.116974 2 O px 34 -0.110244 2 O pz
Vector 9 Occ=2.000000D+00 E=-8.035389D-01
MO Center= 3.7D-01, 2.9D-03, -3.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.208478 2 O py 38 0.184765 2 O pz
66 0.179947 3 C py 41 0.163968 2 O py
67 0.159476 3 C pz 95 0.148230 4 O py
42 0.145317 2 O pz 33 0.140420 2 O py
96 0.131375 4 O pz 62 0.127532 3 C py
Vector 10 Occ=2.000000D+00 E=-8.012715D-01
MO Center= 9.1D-02, -6.5D-02, 7.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.196448 2 O px 65 0.165452 3 C px
40 0.152301 2 O px 6 0.145995 1 C s
94 0.138923 4 O px 32 0.129002 2 O px
38 0.124644 2 O pz 67 0.117850 3 C pz
7 -0.114089 1 C px 61 0.114618 3 C px
Vector 11 Occ=2.000000D+00 E=-7.994960D-01
MO Center= 1.4D+00, 6.4D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.337104 4 O s 93 0.316364 4 O s
94 0.231208 4 O px 64 -0.212230 3 C s
96 -0.178342 4 O pz 90 0.169521 4 O px
95 0.158060 4 O py 65 -0.140087 3 C px
92 -0.130023 4 O pz 98 0.123572 4 O px
Vector 12 Occ=2.000000D+00 E=-7.065191D-01
MO Center= -4.5D-01, 1.1D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.186297 4 O py 8 0.178698 1 C py
96 -0.165098 4 O pz 9 0.158371 1 C pz
128 -0.152470 6 H s 138 0.152499 7 H s
99 -0.134689 4 O py 4 0.127720 1 C py
91 -0.126579 4 O py 100 -0.119362 4 O pz
Vector 13 Occ=2.000000D+00 E=-6.955112D-01
MO Center= -9.4D-02, 3.6D-04, -4.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187145 4 O px 118 -0.166652 5 H s
96 0.161296 4 O pz 95 -0.142938 4 O py
98 0.137051 4 O px 9 -0.135614 1 C pz
36 -0.132606 2 O px 90 0.126980 4 O px
117 -0.122314 5 H s 8 0.120195 1 C py
Vector 14 Occ=2.000000D+00 E=-6.587669D-01
MO Center= -7.8D-01, -2.5D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.185653 5 H s 9 0.180693 1 C pz
8 -0.160121 1 C py 38 -0.156228 2 O pz
37 0.138416 2 O py 94 0.133773 4 O px
5 0.131949 1 C pz 39 -0.130603 2 O s
117 0.124772 5 H s 4 -0.116928 1 C py
Vector 15 Occ=2.000000D+00 E=-6.354744D-01
MO Center= -2.2D-01, -1.8D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.225290 2 O py 38 0.199639 2 O pz
41 0.184929 2 O py 95 -0.179888 4 O py
42 0.163877 2 O pz 96 -0.159407 4 O pz
33 0.152806 2 O py 128 0.140068 6 H s
138 -0.140119 7 H s 8 -0.137652 1 C py
Vector 16 Occ=0.000000D+00 E=-3.000364D-01
MO Center= 2.9D-01, 1.5D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.368956 3 C px 65 0.272223 3 C px
11 0.236958 1 C px 7 0.221415 1 C px
71 0.215790 3 C pz 98 -0.213505 4 O px
67 0.210171 3 C pz 10 0.201594 1 C s
70 -0.191207 3 C py 94 -0.190945 4 O px
Vector 17 Occ=0.000000D+00 E=-2.566046D-01
MO Center= -2.0D-01, 3.1D-02, -3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.513538 2 O s 68 -0.406933 3 C s
72 -0.375996 3 C s 11 -0.368200 1 C px
97 0.262110 4 O s 35 0.256844 2 O s
7 -0.207220 1 C px 15 -0.208038 1 C px
64 -0.173614 3 C s 43 0.140726 2 O s
Vector 18 Occ=0.000000D+00 E=-2.560667D-01
MO Center= 7.1D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.450216 3 C py 71 0.399087 3 C pz
66 0.325125 3 C py 67 0.288132 3 C pz
99 -0.245888 4 O py 100 -0.217841 4 O pz
41 -0.214771 2 O py 95 -0.204731 4 O py
62 0.202280 3 C py 42 -0.190566 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.643643D-01
MO Center= -1.3D+00, 1.2D-02, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.447993 1 C s 10 0.993075 1 C s
72 -0.809629 3 C s 130 -0.689676 6 H s
140 -0.689725 7 H s 11 0.357335 1 C px
43 -0.343038 2 O s 129 -0.327150 6 H s
139 -0.327207 7 H s 15 0.291339 1 C px
Vector 20 Occ=0.000000D+00 E=-1.405290D-01
MO Center= -4.8D-01, -4.0D-01, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.287609 3 C s 14 1.025080 1 C s
120 -0.766920 5 H s 68 0.730279 3 C s
10 0.620896 1 C s 130 -0.509763 6 H s
140 -0.509943 7 H s 15 -0.490412 1 C px
119 -0.441420 5 H s 11 -0.418256 1 C px
Vector 21 Occ=0.000000D+00 E=-1.221443D-01
MO Center= -1.0D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.448584 6 H s 140 -1.448290 7 H s
74 -0.316183 3 C py 129 0.282604 6 H s
139 -0.282445 7 H s 75 -0.280486 3 C pz
16 0.276551 1 C py 17 0.245216 1 C pz
12 0.177758 1 C py 13 0.157652 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.185422D-01
MO Center= -8.1D-01, -5.3D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.341821 5 H s 130 -0.733928 6 H s
140 -0.734246 7 H s 68 0.463076 3 C s
75 0.463935 3 C pz 74 -0.411393 3 C py
72 0.408697 3 C s 43 -0.402352 2 O s
14 0.231045 1 C s 129 -0.201691 6 H s
Vector 23 Occ=0.000000D+00 E=-9.767870D-02
MO Center= -1.3D+00, -2.3D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.123828 5 H s 17 -1.689624 1 C pz
130 -1.554155 6 H s 140 -1.555006 7 H s
16 1.498485 1 C py 119 1.273760 5 H s
10 1.008725 1 C s 129 -0.776134 6 H s
139 -0.776575 7 H s 14 0.716888 1 C s
Vector 24 Occ=0.000000D+00 E=-8.070655D-02
MO Center= -9.2D-01, -1.9D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.029578 6 H s 140 -3.028804 7 H s
16 1.686874 1 C py 17 1.496236 1 C pz
129 1.320091 6 H s 139 -1.319615 7 H s
74 0.580973 3 C py 75 0.515407 3 C pz
12 0.497768 1 C py 13 0.441544 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.774898D-02
MO Center= 1.8D-02, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.072469 4 O s 15 -1.112026 1 C px
75 1.012186 3 C pz 73 -0.915917 3 C px
74 -0.903382 3 C py 17 -0.810711 1 C pz
39 -0.746951 2 O s 16 0.729523 1 C py
140 -0.554300 7 H s 130 -0.548188 6 H s
Vector 26 Occ=0.000000D+00 E=-6.752716D-02
MO Center= -7.9D-01, -4.2D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.621479 1 C py 17 1.443473 1 C pz
130 0.895143 6 H s 129 0.886751 6 H s
140 -0.890777 7 H s 139 -0.884777 7 H s
74 -0.879224 3 C py 75 -0.786680 3 C pz
12 0.275701 1 C py 13 0.244914 1 C pz
Vector 27 Occ=0.000000D+00 E=-5.852208D-02
MO Center= -1.3D-01, -1.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.918125 2 O s 17 1.884322 1 C pz
120 -1.765237 5 H s 16 -1.670979 1 C py
68 -1.640774 3 C s 73 -1.628411 3 C px
72 1.581249 3 C s 15 -1.451721 1 C px
14 -1.376532 1 C s 10 -0.850104 1 C s
Vector 28 Occ=0.000000D+00 E=-5.199690D-02
MO Center= -2.9D-01, 7.8D-02, -8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.554091 2 O s 14 -1.605792 1 C s
73 1.591662 3 C px 130 1.219905 6 H s
140 1.220292 7 H s 101 -1.181217 4 O s
72 -0.767220 3 C s 15 -0.725634 1 C px
17 0.703247 1 C pz 16 -0.623996 1 C py
Vector 29 Occ=0.000000D+00 E=-2.390187D-02
MO Center= -1.2D+00, 1.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.605895 1 C s 72 -5.213343 3 C s
130 -2.742153 6 H s 140 -2.741902 7 H s
73 2.659559 3 C px 15 1.985111 1 C px
10 -1.666820 1 C s 17 -1.083800 1 C pz
16 0.960801 1 C py 68 -0.905350 3 C s
Vector 30 Occ=0.000000D+00 E=-6.710397D-03
MO Center= -1.0D+00, -8.2D-01, 9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.573265 3 C s 120 -3.891293 5 H s
15 -2.676511 1 C px 73 -1.984038 3 C px
10 -1.652756 1 C s 68 -1.401107 3 C s
17 1.208379 1 C pz 16 -1.070508 1 C py
119 0.932571 5 H s 101 -0.826480 4 O s
Vector 31 Occ=0.000000D+00 E= 5.445814D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.091924 6 H s 140 -5.092048 7 H s
16 1.893111 1 C py 17 1.677920 1 C pz
129 -1.416767 6 H s 139 1.416296 7 H s
12 -0.970300 1 C py 13 -0.860241 1 C pz
128 -0.392027 6 H s 138 0.392030 7 H s
Vector 32 Occ=0.000000D+00 E= 1.164618D-02
MO Center= -1.7D+00, -1.0D+00, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.310171 5 H s 14 -4.405765 1 C s
130 -2.255361 6 H s 140 -2.256101 7 H s
68 -2.011345 3 C s 17 -1.961226 1 C pz
72 1.887778 3 C s 10 -1.817014 1 C s
16 1.739290 1 C py 43 1.098810 2 O s
Vector 33 Occ=0.000000D+00 E= 1.654868D-02
MO Center= -7.8D-01, -4.8D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.368475 3 C s 68 4.683532 3 C s
14 4.388108 1 C s 43 -3.473393 2 O s
130 -2.786368 6 H s 140 -2.785715 7 H s
10 2.363269 1 C s 15 -2.362045 1 C px
119 -2.160830 5 H s 73 -1.969457 3 C px
Vector 34 Occ=0.000000D+00 E= 5.016212D-02
MO Center= 3.1D-01, 9.9D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.032058 6 H s 140 -3.030902 7 H s
16 1.968325 1 C py 17 1.745798 1 C pz
45 -1.280850 2 O py 46 -1.135253 2 O pz
103 0.926442 4 O py 104 0.821910 4 O pz
12 0.307986 1 C py 13 0.273078 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.284771D-02
MO Center= -8.1D-02, 2.5D-01, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.533592 1 C s 43 4.676712 2 O s
72 -3.747030 3 C s 129 -3.016650 6 H s
139 -3.017468 7 H s 101 -2.387631 4 O s
46 -2.178786 2 O pz 45 1.930828 2 O py
69 1.850699 3 C px 130 -1.687590 6 H s
Vector 36 Occ=0.000000D+00 E= 8.806443D-02
MO Center= -3.1D-01, -1.1D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.845040 1 C s 72 -7.472863 3 C s
68 -5.126102 3 C s 10 5.086554 1 C s
101 4.331052 4 O s 43 -3.454402 2 O s
119 -3.179704 5 H s 73 2.878667 3 C px
15 2.816216 1 C px 129 -2.663683 6 H s
Vector 37 Occ=0.000000D+00 E= 9.821868D-02
MO Center= 8.2D-02, -7.4D-01, 8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.901925 3 C s 14 6.783275 1 C s
44 6.076681 2 O px 10 5.730093 1 C s
68 -4.664180 3 C s 15 2.753803 1 C px
6 -1.411486 1 C s 11 1.356547 1 C px
75 -1.242457 3 C pz 73 1.200258 3 C px
Vector 38 Occ=0.000000D+00 E= 1.064505D-01
MO Center= 9.6D-01, -4.1D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.852019 1 C s 43 -4.841676 2 O s
68 2.508333 3 C s 73 1.947511 3 C px
15 1.486036 1 C px 72 -1.480599 3 C s
10 1.306343 1 C s 75 1.301810 3 C pz
120 -1.211447 5 H s 74 -1.156078 3 C py
Vector 39 Occ=0.000000D+00 E= 1.104942D-01
MO Center= 7.5D-01, 4.9D-02, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.844193 6 H s 140 -2.844375 7 H s
74 2.020908 3 C py 75 1.792289 3 C pz
45 -1.743213 2 O py 46 -1.546866 2 O pz
103 -1.494318 4 O py 16 1.437047 1 C py
104 -1.325844 4 O pz 17 1.274145 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.342075D-01
MO Center= 1.3D+00, 1.1D+00, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.594878 4 O s 14 -5.242375 1 C s
68 -3.871951 3 C s 72 -2.546730 3 C s
10 -2.350366 1 C s 75 1.907050 3 C pz
74 -1.690167 3 C py 73 -1.490810 3 C px
44 -1.307794 2 O px 69 -1.302144 3 C px
Vector 41 Occ=0.000000D+00 E= 1.433429D-01
MO Center= 9.2D-01, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.987757 3 C s 43 10.528020 2 O s
68 -7.994529 3 C s 73 6.589853 3 C px
14 3.523771 1 C s 15 2.827857 1 C px
102 -2.831167 4 O px 120 1.789724 5 H s
46 -1.689599 2 O pz 45 1.497493 2 O py
Vector 42 Occ=0.000000D+00 E= 1.998118D-01
MO Center= -9.4D-01, -2.0D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.437113 6 H s 139 -1.437111 7 H s
128 -0.940362 6 H s 138 0.940242 7 H s
16 0.839227 1 C py 17 0.743865 1 C pz
12 -0.656038 1 C py 13 -0.581670 1 C pz
74 -0.550462 3 C py 75 -0.487613 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.275472D-01
MO Center= -1.6D+00, 6.9D-02, -7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.732980 3 C s 14 3.421395 1 C s
119 2.628692 5 H s 17 -2.575529 1 C pz
16 2.285070 1 C py 120 2.207494 5 H s
72 -2.181432 3 C s 39 1.842081 2 O s
129 -1.845675 6 H s 139 -1.846845 7 H s
Vector 44 Occ=0.000000D+00 E= 2.495945D-01
MO Center= -1.3D+00, -2.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.760485 1 C py 130 1.688394 6 H s
140 -1.686568 7 H s 17 1.563121 1 C pz
129 1.224282 6 H s 139 -1.223301 7 H s
70 0.557627 3 C py 45 -0.553937 2 O py
128 -0.526489 6 H s 138 0.525864 7 H s
Vector 45 Occ=0.000000D+00 E= 2.851186D-01
MO Center= -9.5D-01, 4.3D-02, -4.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.428017 1 C s 43 -4.437320 2 O s
14 3.944833 1 C s 6 -3.091236 1 C s
11 2.629535 1 C px 72 2.498433 3 C s
68 2.208778 3 C s 129 -2.034653 6 H s
139 -2.035102 7 H s 27 -1.693292 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.138180D-01
MO Center= -1.1D+00, -2.6D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.732627 1 C s 68 -9.457797 3 C s
10 7.542303 1 C s 69 3.256249 3 C px
72 -3.196340 3 C s 129 -3.162894 6 H s
139 -3.162074 7 H s 64 3.133631 3 C s
43 2.906866 2 O s 120 -2.778005 5 H s
Vector 47 Occ=0.000000D+00 E= 3.349680D-01
MO Center= -2.2D+00, -1.5D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.781298 1 C s 6 -4.953325 1 C s
24 -2.877785 1 C dxx 14 -2.670492 1 C s
129 -2.585223 6 H s 139 -2.584636 7 H s
29 -2.498835 1 C dzz 27 -2.476921 1 C dyy
119 -1.626597 5 H s 11 -1.608369 1 C px
Vector 48 Occ=0.000000D+00 E= 3.420003D-01
MO Center= -4.7D-01, 7.5D-02, -8.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.568543 6 H s 140 -2.566682 7 H s
12 -1.944045 1 C py 129 -1.842665 6 H s
139 1.844475 7 H s 13 -1.724543 1 C pz
16 1.274739 1 C py 70 1.147185 3 C py
17 1.130852 1 C pz 71 1.016001 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.519683D-01
MO Center= -1.8D+00, -5.8D-01, 6.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.006526 1 C s 119 -4.926893 5 H s
10 4.849978 1 C s 43 -3.755453 2 O s
130 -2.503524 6 H s 140 -2.506907 7 H s
13 2.478184 1 C pz 120 2.259503 5 H s
12 -2.200109 1 C py 97 1.639860 4 O s
Vector 50 Occ=0.000000D+00 E= 3.692781D-01
MO Center= -7.0D-01, 7.2D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.366194 1 C py 129 2.272847 6 H s
139 -2.273411 7 H s 13 2.099861 1 C pz
130 -1.869005 6 H s 140 1.866928 7 H s
70 1.385002 3 C py 71 1.228162 3 C pz
128 0.853487 6 H s 138 -0.852719 7 H s
Vector 51 Occ=0.000000D+00 E= 3.876609D-01
MO Center= -4.8D-01, -1.3D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.916529 3 C s 14 8.722877 1 C s
43 -7.175285 2 O s 64 -5.008729 3 C s
101 -4.298127 4 O s 82 -2.878729 3 C dxx
87 -2.478372 3 C dzz 85 -2.418487 3 C dyy
120 -2.120221 5 H s 129 -2.106376 6 H s
Vector 52 Occ=0.000000D+00 E= 4.213997D-01
MO Center= 5.5D-01, 4.1D-01, -4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.939731 3 C s 101 -10.454196 4 O s
69 5.989678 3 C px 97 -5.372256 4 O s
71 -5.130381 3 C pz 14 -4.762080 1 C s
70 4.546581 3 C py 43 4.312942 2 O s
39 3.483648 2 O s 72 3.425751 3 C s
Vector 53 Occ=0.000000D+00 E= 4.398367D-01
MO Center= 5.4D-01, -4.2D-01, 4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.225396 3 C s 43 -9.152513 2 O s
72 7.515975 3 C s 14 -6.612337 1 C s
64 -4.730850 3 C s 44 -4.604057 2 O px
71 2.967927 3 C pz 70 -2.630379 3 C py
85 -2.433202 3 C dyy 39 -2.420561 2 O s
Vector 54 Occ=0.000000D+00 E= 4.670100D-01
MO Center= -2.9D-01, 3.1D-03, -3.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.888971 1 C py 45 -0.799988 2 O py
13 0.787441 1 C pz 46 -0.709159 2 O pz
83 0.628292 3 C dxy 84 0.557279 3 C dxz
129 0.488665 6 H s 139 -0.489145 7 H s
85 -0.455788 3 C dyy 87 0.455506 3 C dzz
Vector 55 Occ=0.000000D+00 E= 4.999787D-01
MO Center= -3.5D-02, -2.3D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.036918 1 C s 43 -7.325536 2 O s
6 -4.116059 1 C s 44 3.949808 2 O px
11 3.126473 1 C px 27 -2.206566 1 C dyy
29 -2.190584 1 C dzz 24 -2.025468 1 C dxx
68 1.833877 3 C s 69 -1.691424 3 C px
Vector 56 Occ=0.000000D+00 E= 5.396452D-01
MO Center= 1.5D-01, -2.5D-02, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.811160 2 O s 10 3.607421 1 C s
39 -3.110213 2 O s 69 -2.886454 3 C px
101 1.981930 4 O s 14 1.961176 1 C s
71 1.312366 3 C pz 70 -1.163410 3 C py
119 -1.045010 5 H s 6 -0.997606 1 C s
Vector 57 Occ=0.000000D+00 E= 5.690061D-01
MO Center= 1.2D-01, 3.7D-02, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.069706 2 O s 69 6.215160 3 C px
68 -5.863382 3 C s 101 -5.044656 4 O s
39 4.695499 2 O s 71 -4.506207 3 C pz
70 3.993800 3 C py 14 -3.862528 1 C s
97 -3.275205 4 O s 10 3.112768 1 C s
Vector 58 Occ=0.000000D+00 E= 6.118492D-01
MO Center= -1.8D+00, -2.4D-01, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.743634 7 H pz 135 0.719369 6 H py
125 -0.507039 5 H py 126 -0.449463 5 H pz
136 -0.245854 6 H pz 145 -0.157930 7 H py
83 -0.084252 3 C dxy 84 -0.074606 3 C dxz
27 0.072250 1 C dyy 144 -0.072445 7 H px
Vector 59 Occ=0.000000D+00 E= 6.497314D-01
MO Center= 1.8D-01, 4.7D-02, -5.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.133828 3 C dxy 84 1.004197 3 C dxz
85 0.859148 3 C dyy 87 -0.858693 3 C dzz
128 -0.774457 6 H s 138 0.774109 7 H s
99 -0.661721 4 O py 100 -0.586585 4 O pz
25 0.558084 1 C dxy 27 -0.546234 1 C dyy
Vector 60 Occ=0.000000D+00 E= 6.629041D-01
MO Center= 2.7D-01, -5.6D-02, 6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.539643 4 O s 64 -4.350989 3 C s
43 -4.243813 2 O s 14 -3.941007 1 C s
82 -3.698987 3 C dxx 101 3.330735 4 O s
69 -3.158125 3 C px 39 2.747765 2 O s
72 2.570821 3 C s 84 2.488731 3 C dxz
Vector 61 Occ=0.000000D+00 E= 7.516701D-01
MO Center= -7.4D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.382806 1 C py 13 1.225739 1 C pz
128 0.932306 6 H s 138 -0.932292 7 H s
45 -0.782164 2 O py 41 0.707239 2 O py
46 -0.693293 2 O pz 42 0.627280 2 O pz
99 -0.597744 4 O py 100 -0.530114 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.790728D-01
MO Center= -6.7D-01, -1.5D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.082062 3 C s 43 -4.846076 2 O s
39 -4.319158 2 O s 10 2.628600 1 C s
14 1.928743 1 C s 69 -1.721999 3 C px
86 -1.720227 3 C dyz 84 -1.594820 3 C dxz
71 1.557634 3 C pz 98 1.438670 4 O px
Vector 63 Occ=0.000000D+00 E= 7.910690D-01
MO Center= 3.6D-01, -1.2D-01, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.543067 2 O s 43 -5.670220 2 O s
97 4.972475 4 O s 72 3.495263 3 C s
101 -3.394867 4 O s 14 2.685281 1 C s
68 2.204448 3 C s 35 -2.171023 2 O s
64 -1.873911 3 C s 93 -1.457437 4 O s
Vector 64 Occ=0.000000D+00 E= 8.169763D-01
MO Center= 6.0D-01, 3.8D-01, -4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.439944 4 O py 100 1.276432 4 O pz
103 -1.030482 4 O py 12 0.939218 1 C py
104 -0.913259 4 O pz 13 0.831710 1 C pz
25 0.788370 1 C dxy 26 0.699061 1 C dxz
41 -0.677319 2 O py 42 -0.601385 2 O pz
Vector 65 Occ=0.000000D+00 E= 8.273157D-01
MO Center= -4.1D-01, -9.4D-02, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.635274 1 C s 72 -2.955998 3 C s
101 -2.334335 4 O s 73 2.044633 3 C px
118 2.015225 5 H s 40 -1.963574 2 O px
44 1.911869 2 O px 43 1.784396 2 O s
64 1.690597 3 C s 98 1.491556 4 O px
Vector 66 Occ=0.000000D+00 E= 8.521640D-01
MO Center= 5.5D-01, 3.5D-01, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.718353 4 O px 43 2.659878 2 O s
97 -2.446108 4 O s 64 2.296150 3 C s
10 -1.974283 1 C s 73 1.974431 3 C px
101 -1.564207 4 O s 87 1.512631 3 C dzz
72 -1.492882 3 C s 69 1.440133 3 C px
Vector 67 Occ=0.000000D+00 E= 8.602598D-01
MO Center= 6.2D-01, 3.4D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.787728 4 O s 39 3.356743 2 O s
10 -2.534394 1 C s 72 -2.457943 3 C s
68 -2.182888 3 C s 40 -1.971506 2 O px
100 1.576432 4 O pz 69 -1.507035 3 C px
99 -1.397371 4 O py 11 -1.291942 1 C px
Vector 68 Occ=0.000000D+00 E= 8.792869D-01
MO Center= -6.9D-01, -2.8D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.847617 6 H s 138 -1.847480 7 H s
12 1.702870 1 C py 130 -1.680688 6 H s
140 1.680696 7 H s 13 1.509045 1 C pz
16 -1.247507 1 C py 17 -1.106391 1 C pz
27 0.934132 1 C dyy 29 -0.934898 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.865205D-01
MO Center= -2.4D-01, -1.1D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.973127 3 C s 10 -5.140350 1 C s
14 -2.779241 1 C s 40 -2.306245 2 O px
11 -1.886718 1 C px 101 -1.537118 4 O s
64 -1.343421 3 C s 129 1.346073 6 H s
139 1.346447 7 H s 69 -1.318866 3 C px
Vector 70 Occ=0.000000D+00 E= 9.035636D-01
MO Center= -3.8D-01, -1.8D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.080951 4 O s 68 7.006587 3 C s
43 -3.647939 2 O s 72 2.659134 3 C s
118 2.471953 5 H s 14 -2.146017 1 C s
13 -2.026833 1 C pz 28 1.959968 1 C dyz
12 1.797218 1 C py 42 1.621255 2 O pz
Vector 71 Occ=0.000000D+00 E= 9.410711D-01
MO Center= -2.1D-01, -1.2D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.503595 1 C dxy 26 1.333178 1 C dxz
41 -1.273904 2 O py 42 -1.129849 2 O pz
128 -0.850833 6 H s 138 0.850480 7 H s
45 0.806621 2 O py 46 0.714724 2 O pz
130 -0.699494 6 H s 140 0.699572 7 H s
Vector 72 Occ=0.000000D+00 E= 9.781810D-01
MO Center= -1.6D+00, -2.3D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.879478 1 C s 14 6.101250 1 C s
11 4.303218 1 C px 97 -3.523611 4 O s
43 -2.948705 2 O s 119 -2.008224 5 H s
44 1.853795 2 O px 40 1.823569 2 O px
6 -1.790175 1 C s 69 1.720914 3 C px
Vector 73 Occ=0.000000D+00 E= 1.075097D+00
MO Center= -5.6D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.394087 3 C s 97 4.400803 4 O s
64 -3.650086 3 C s 69 -3.385802 3 C px
10 -3.141827 1 C s 39 -2.995866 2 O s
43 -2.861925 2 O s 87 -2.660611 3 C dzz
40 2.548645 2 O px 85 -2.488711 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.090188D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.683974 1 C dyy 29 -1.683437 1 C dzz
125 1.310852 5 H py 126 1.162431 5 H pz
12 -1.097336 1 C py 129 -1.067148 6 H s
139 1.068364 7 H s 25 1.026639 1 C dxy
13 -0.971213 1 C pz 26 0.910705 1 C dxz
Vector 75 Occ=0.000000D+00 E= 1.127439D+00
MO Center= -1.3D+00, -1.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.706151 4 O s 69 -4.470312 3 C px
43 -4.139371 2 O s 39 -3.765857 2 O s
28 -3.617966 1 C dyz 71 3.387170 3 C pz
101 3.221219 4 O s 70 -3.002064 3 C py
98 -1.528927 4 O px 118 -1.338683 5 H s
Vector 76 Occ=0.000000D+00 E= 1.179687D+00
MO Center= 3.2D-01, 2.8D-01, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.246061 3 C s 39 12.787917 2 O s
97 -9.210060 4 O s 101 -9.117436 4 O s
69 8.182095 3 C px 71 -6.643031 3 C pz
70 5.887533 3 C py 64 -5.783551 3 C s
87 -4.299663 3 C dzz 85 -4.180396 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.190770D+00
MO Center= -1.8D+00, -2.6D-02, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.435792 6 H s 138 -3.435948 7 H s
12 3.057079 1 C py 13 2.710425 1 C pz
129 2.314103 6 H s 139 -2.313397 7 H s
145 2.139842 7 H py 136 2.082626 6 H pz
8 1.659439 1 C py 130 -1.504356 6 H s
Vector 78 Occ=0.000000D+00 E= 1.205285D+00
MO Center= -1.4D+00, -3.3D-01, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.065997 1 C s 118 4.012519 5 H s
97 3.741324 4 O s 68 -2.682108 3 C s
39 -2.549578 2 O s 69 -2.454580 3 C px
13 -2.334979 1 C pz 101 2.345369 4 O s
28 2.295262 1 C dyz 119 2.161710 5 H s
Vector 79 Occ=0.000000D+00 E= 1.239995D+00
MO Center= -1.3D+00, -3.8D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.896082 1 C s 6 -8.022245 1 C s
43 -7.071425 2 O s 68 6.904917 3 C s
27 -6.475479 1 C dyy 29 -6.419820 1 C dzz
24 -5.273043 1 C dxx 97 4.320790 4 O s
64 -2.627446 3 C s 69 -2.503668 3 C px
Vector 80 Occ=0.000000D+00 E= 1.261742D+00
MO Center= 1.2D-01, -2.1D-02, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.680777 3 C s 97 10.881071 4 O s
43 -10.331268 2 O s 64 -7.957050 3 C s
69 -6.637340 3 C px 39 -6.013895 2 O s
82 -5.847693 3 C dxx 85 -5.549306 3 C dyy
87 -5.576701 3 C dzz 71 5.436143 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.297395D+00
MO Center= 1.2D+00, 5.2D-01, -5.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.868029 4 O dxy 113 0.769179 4 O dxz
25 -0.685859 1 C dxy 114 -0.617710 4 O dyy
116 0.617604 4 O dzz 26 -0.607934 1 C dxz
12 -0.554303 1 C py 13 -0.491029 1 C pz
128 -0.465469 6 H s 138 0.464573 7 H s
Vector 82 Occ=0.000000D+00 E= 1.342720D+00
MO Center= 5.8D-01, 4.1D-01, -4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.224105 1 C s 6 2.987398 1 C s
11 -2.906330 1 C px 43 2.101382 2 O s
39 1.802680 2 O s 27 1.727920 1 C dyy
29 1.707661 1 C dzz 72 -1.465903 3 C s
128 -1.366140 6 H s 138 -1.366417 7 H s
Vector 83 Occ=0.000000D+00 E= 1.352393D+00
MO Center= -1.2D+00, -1.5D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.620230 1 C s 14 4.941736 1 C s
27 3.991437 1 C dyy 29 3.940833 1 C dzz
128 -3.374761 6 H s 138 -3.375354 7 H s
118 -3.038476 5 H s 145 2.218275 7 H py
136 -2.155704 6 H pz 10 -2.118971 1 C s
Vector 84 Occ=0.000000D+00 E= 1.547002D+00
MO Center= -1.5D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.359643 1 C dxy 26 1.204209 1 C dxz
41 -0.815822 2 O py 12 0.747974 1 C py
42 -0.722660 2 O pz 56 -0.717118 2 O dyy
58 0.717291 2 O dzz 54 0.699841 2 O dxy
13 0.663445 1 C pz 55 0.619541 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.562875D+00
MO Center= -1.7D-01, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.304930 3 C s 10 1.739824 1 C s
24 -1.641694 1 C dxx 6 -1.619444 1 C s
57 -1.529340 2 O dyz 43 -1.498273 2 O s
64 -1.463244 3 C s 40 -1.424184 2 O px
118 1.053287 5 H s 26 1.041438 1 C dxz
Vector 86 Occ=0.000000D+00 E= 1.652091D+00
MO Center= 3.0D-01, -8.9D-02, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.257623 2 O dxy 55 1.114659 2 O dxz
25 1.043803 1 C dxy 26 0.925156 1 C dxz
128 -0.534990 6 H s 138 0.534719 7 H s
114 -0.471774 4 O dyy 116 0.471722 4 O dzz
112 -0.395714 4 O dxy 113 -0.350663 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.749722D+00
MO Center= -1.5D-01, -1.7D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.531704 2 O s 43 2.292012 2 O s
6 -1.554873 1 C s 11 -1.452948 1 C px
24 -1.435167 1 C dxx 14 -1.405113 1 C s
69 1.292617 3 C px 40 -1.283046 2 O px
71 -1.248486 3 C pz 68 -1.151586 3 C s
Vector 88 Occ=0.000000D+00 E= 2.048318D+00
MO Center= 5.2D-01, 2.6D-02, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.212129 2 O s 97 10.263104 4 O s
84 8.591025 3 C dxz 64 -8.186914 3 C s
83 -7.613964 3 C dxy 82 -7.325470 3 C dxx
86 5.665889 3 C dyz 87 -4.710946 3 C dzz
85 -4.025121 3 C dyy 98 -3.639826 4 O px
Vector 89 Occ=0.000000D+00 E= 2.107306D+00
MO Center= 6.6D-01, 2.9D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.213538 2 O s 86 3.730800 3 C dyz
40 2.919589 2 O px 87 -2.694202 3 C dzz
64 -2.674694 3 C s 85 -2.247789 3 C dyy
69 2.128555 3 C px 98 -2.014364 4 O px
101 -1.992513 4 O s 84 1.875510 3 C dxz
Vector 90 Occ=0.000000D+00 E= 2.109560D+00
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.529545 3 C dxy 84 2.247291 3 C dxz
85 1.742737 3 C dyy 87 -1.750309 3 C dzz
99 -1.479893 4 O py 41 1.394248 2 O py
100 -1.313155 4 O pz 42 1.233877 2 O pz
112 1.203478 4 O dxy 113 1.066579 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.188561D+00
MO Center= 2.7D-01, -1.6D-01, 1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.518327 2 O s 68 -5.164679 3 C s
43 2.534593 2 O s 69 2.108955 3 C px
40 1.878609 2 O px 71 -1.819929 3 C pz
42 -1.646479 2 O pz 70 1.612946 3 C py
55 -1.530310 2 O dxz 35 -1.519055 2 O s
Vector 92 Occ=0.000000D+00 E= 2.313543D+00
MO Center= -1.3D+00, -4.3D-02, 4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.490303 6 H s 138 -2.489528 7 H s
12 1.360995 1 C py 13 1.207488 1 C pz
127 -1.021024 6 H s 137 1.020742 7 H s
136 0.839901 6 H pz 145 0.841189 7 H py
8 0.651416 1 C py 16 -0.623731 1 C py
Vector 93 Occ=0.000000D+00 E= 2.373386D+00
MO Center= 1.2D+00, 4.8D-01, -5.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.453011 4 O s 39 -8.260265 2 O s
69 -6.631098 3 C px 43 -5.611736 2 O s
71 5.321326 3 C pz 101 5.263290 4 O s
70 -4.716066 3 C py 98 -3.394849 4 O px
65 -2.340792 3 C px 100 2.322498 4 O pz
Vector 94 Occ=0.000000D+00 E= 2.502858D+00
MO Center= -1.2D+00, -3.0D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.331682 3 C dxx 118 -3.313555 5 H s
97 -3.234511 4 O s 84 -2.819462 3 C dxz
39 -2.696001 2 O s 64 2.704671 3 C s
83 2.498770 3 C dxy 14 1.916955 1 C s
43 -1.799034 2 O s 13 1.715691 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.519903D+00
MO Center= 4.3D-01, 1.7D-01, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.417535 3 C py 67 1.254964 3 C pz
128 -1.068453 6 H s 138 1.067177 7 H s
62 -0.906987 3 C py 70 -0.825314 3 C py
63 -0.803186 3 C pz 12 -0.753726 1 C py
71 -0.731731 3 C pz 13 -0.668976 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.539848D+00
MO Center= 5.0D-01, 8.7D-02, -9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.162495 4 O s 69 2.053799 3 C px
118 -1.916063 5 H s 68 1.396651 3 C s
101 -1.387222 4 O s 39 1.361251 2 O s
67 -1.354819 3 C pz 10 -1.279214 1 C s
6 1.196161 1 C s 66 1.199325 3 C py
Vector 97 Occ=0.000000D+00 E= 2.705941D+00
MO Center= -3.7D-01, -4.4D-01, 4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.242097 2 O s 43 -3.382903 2 O s
14 2.937011 1 C s 58 -2.326468 2 O dzz
56 -2.287116 2 O dyy 53 -2.156418 2 O dxx
97 1.900595 4 O s 10 1.739516 1 C s
101 -1.365425 4 O s 68 1.269594 3 C s
Vector 98 Occ=0.000000D+00 E= 2.754586D+00
MO Center= -9.8D-01, -1.0D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.316726 1 C s 118 -3.772618 5 H s
128 -3.762415 6 H s 138 -3.762277 7 H s
14 -3.612097 1 C s 39 -3.242123 2 O s
27 2.355016 1 C dyy 29 2.351381 1 C dzz
24 2.209637 1 C dxx 101 1.437768 4 O s
Vector 99 Occ=0.000000D+00 E= 2.828339D+00
MO Center= 1.1D+00, 5.0D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.749541 4 O s 39 -3.605813 2 O s
111 -2.431992 4 O dxx 116 -2.323038 4 O dzz
114 -2.285976 4 O dyy 93 -1.719126 4 O s
65 1.679418 3 C px 69 -1.519326 3 C px
101 -1.340525 4 O s 67 -1.278723 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.832543D+00
MO Center= 3.0D-01, 9.8D-02, -1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.007993 3 C dxy 78 0.894708 3 C dxz
128 0.666421 6 H s 138 -0.663573 7 H s
79 -0.551701 3 C dyy 81 0.551389 3 C dzz
27 0.432424 1 C dyy 29 -0.433571 1 C dzz
85 0.345427 3 C dyy 87 -0.345176 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.881147D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.093484 6 H s 138 -2.094112 7 H s
12 1.030829 1 C py 25 -0.954659 1 C dxy
13 0.913696 1 C pz 8 0.878417 1 C py
26 -0.845957 1 C dxz 19 0.837471 1 C dxy
27 0.817304 1 C dyy 29 -0.817166 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.914698D+00
MO Center= -1.0D+00, -1.4D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.826036 6 H s 138 2.825483 7 H s
39 1.976204 2 O s 6 -1.949429 1 C s
28 -1.485417 1 C dyz 27 -1.288008 1 C dyy
29 -1.109010 1 C dzz 82 -0.961733 3 C dxx
43 0.934776 2 O s 84 0.895399 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.961473D+00
MO Center= -6.3D-01, -1.1D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.671215 4 O s 118 -3.596294 5 H s
6 2.388530 1 C s 39 -2.213808 2 O s
128 -2.037509 6 H s 138 -2.037902 7 H s
69 -1.609884 3 C px 29 1.530590 1 C dzz
27 1.372475 1 C dyy 28 -1.311197 1 C dyz
Vector 104 Occ=0.000000D+00 E= 3.038707D+00
MO Center= -1.7D-01, -1.2D-02, 1.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.514722 4 O s 43 -1.177117 2 O s
28 -1.115006 1 C dyz 69 -0.876789 3 C px
128 0.875138 6 H s 138 0.874563 7 H s
14 -0.815074 1 C s 80 0.792640 3 C dyz
72 0.723199 3 C s 76 0.719361 3 C dxx
Vector 105 Occ=0.000000D+00 E= 3.056831D+00
MO Center= -1.2D-01, 3.0D-02, -3.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.877060 1 C dxy 26 0.777819 1 C dxz
79 0.730573 3 C dyy 81 -0.730137 3 C dzz
19 -0.637669 1 C dxy 20 -0.565123 1 C dxz
54 0.406029 2 O dxy 77 0.404291 3 C dxy
112 0.370791 4 O dxy 12 0.358562 1 C py
Vector 106 Occ=0.000000D+00 E= 3.093984D+00
MO Center= -9.0D-01, -1.4D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.924198 1 C s 97 -4.022842 4 O s
40 3.119428 2 O px 11 2.673272 1 C px
6 -2.622903 1 C s 69 2.352607 3 C px
27 -1.998094 1 C dyy 29 -1.945810 1 C dzz
7 1.905604 1 C px 71 -1.774282 3 C pz
Vector 107 Occ=0.000000D+00 E= 3.167499D+00
MO Center= -4.4D-01, -4.4D-02, 4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.973072 3 C dxy 78 0.862350 3 C dxz
25 -0.725508 1 C dxy 27 -0.674248 1 C dyy
29 0.674011 1 C dzz 26 -0.642115 1 C dxz
19 0.606428 1 C dxy 20 0.536957 1 C dxz
21 0.444519 1 C dyy 23 -0.444402 1 C dzz
Vector 108 Occ=0.000000D+00 E= 3.234585D+00
MO Center= -1.2D+00, -2.3D-01, 2.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.779681 4 O s 39 -2.179547 2 O s
69 -2.188435 3 C px 64 -1.503411 3 C s
26 1.440976 1 C dxz 25 -1.276631 1 C dxy
87 -1.205256 3 C dzz 9 -1.143545 1 C pz
14 1.142332 1 C s 68 1.109294 3 C s
Vector 109 Occ=0.000000D+00 E= 3.265599D+00
MO Center= -8.4D-01, -2.8D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.480866 2 O s 97 -8.448964 4 O s
69 4.208499 3 C px 71 -3.155897 3 C pz
70 2.796944 3 C py 118 2.627806 5 H s
43 2.231748 2 O s 14 -1.808694 1 C s
65 1.702423 3 C px 9 -1.682882 1 C pz
Vector 110 Occ=0.000000D+00 E= 3.310352D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.378459 6 H s 138 -3.378894 7 H s
8 2.675220 1 C py 9 2.371166 1 C pz
12 1.987749 1 C py 13 1.762177 1 C pz
145 1.584218 7 H py 136 1.548073 6 H pz
27 1.402742 1 C dyy 29 -1.402523 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.404898D+00
MO Center= -3.2D-02, -3.9D-02, 4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.892606 2 O s 97 -7.279587 4 O s
69 4.154909 3 C px 68 3.290758 3 C s
71 -3.262301 3 C pz 70 2.891204 3 C py
101 -2.819587 4 O s 65 2.675095 3 C px
42 -2.189230 2 O pz 43 2.109328 2 O s
Vector 112 Occ=0.000000D+00 E= 3.452704D+00
MO Center= -8.6D-01, -9.6D-02, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.233378 2 O s 97 -2.810084 4 O s
68 2.432228 3 C s 28 -2.134900 1 C dyz
118 -2.047070 5 H s 13 1.617534 1 C pz
128 1.522385 6 H s 138 1.521752 7 H s
9 1.452835 1 C pz 14 -1.451205 1 C s
Vector 113 Occ=0.000000D+00 E= 3.552979D+00
MO Center= -1.9D+00, -2.4D-01, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.730778 7 H pz 132 0.706369 6 H py
122 -0.524828 5 H py 146 -0.523584 7 H pz
135 -0.503455 6 H py 123 -0.465284 5 H pz
125 0.391107 5 H py 126 0.346632 5 H pz
133 -0.246507 6 H pz 136 0.198306 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.651090D+00
MO Center= -1.4D-01, -5.4D-02, 6.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.565641 2 O s 97 -3.159710 4 O s
84 2.545065 3 C dxz 68 -2.288281 3 C s
83 -2.255639 3 C dxy 69 2.086904 3 C px
86 1.699291 3 C dyz 71 -1.690704 3 C pz
70 1.498445 3 C py 28 -1.326378 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.688621D+00
MO Center= -1.8D+00, -5.2D-02, 5.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768607 6 H px 141 -0.768476 7 H px
134 -0.613417 6 H px 144 0.613314 7 H px
25 -0.570000 1 C dxy 19 0.511324 1 C dxy
26 -0.505205 1 C dxz 12 -0.466396 1 C py
20 0.453329 1 C dxz 13 -0.413269 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.790231D+00
MO Center= -1.3D+00, -2.5D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.502623 2 O s 68 -3.205084 3 C s
43 1.824743 2 O s 69 1.658880 3 C px
84 1.646754 3 C dxz 83 -1.459346 3 C dxy
71 -1.366846 3 C pz 70 1.211274 3 C py
97 -1.139110 4 O s 28 -1.109883 1 C dyz
Vector 117 Occ=0.000000D+00 E= 3.840981D+00
MO Center= -1.9D+00, -5.2D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.757131 1 C py 122 0.704174 5 H py
125 -0.707623 5 H py 13 0.669582 1 C pz
123 0.624521 5 H pz 126 -0.627331 5 H pz
25 -0.582500 1 C dxy 19 0.539546 1 C dxy
26 -0.515613 1 C dxz 129 0.481133 6 H s
Vector 118 Occ=0.000000D+00 E= 3.844588D+00
MO Center= -1.8D+00, 5.5D-04, 4.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.030039 1 C s 28 0.943793 1 C dyz
13 0.858348 1 C pz 143 0.797240 7 H pz
146 -0.792132 7 H pz 132 -0.782906 6 H py
135 0.763335 6 H py 12 -0.759264 1 C py
97 0.750240 4 O s 119 -0.590387 5 H s
Vector 119 Occ=0.000000D+00 E= 3.899434D+00
MO Center= -1.7D+00, -3.9D-01, 4.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.013165 3 C s 39 -2.660060 2 O s
43 -2.148140 2 O s 10 1.617491 1 C s
97 1.406805 4 O s 11 1.310781 1 C px
69 -1.131831 3 C px 71 1.079879 3 C pz
70 -0.957062 3 C py 124 -0.800687 5 H px
Vector 120 Occ=0.000000D+00 E= 4.252630D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.099522 1 C s 6 1.975687 1 C s
27 1.646502 1 C dyy 29 1.622206 1 C dzz
39 -1.347809 2 O s 118 -1.099755 5 H s
128 -1.104134 6 H s 138 -1.104226 7 H s
145 0.938224 7 H py 136 -0.914378 6 H pz
Vector 121 Occ=0.000000D+00 E= 4.688503D+00
MO Center= 4.1D-01, -1.2D-01, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.019517 2 O py 38 0.903484 2 O pz
41 -0.816358 2 O py 33 -0.802620 2 O py
42 -0.723476 2 O pz 34 -0.711273 2 O pz
95 0.652170 4 O py 96 0.577952 4 O pz
130 -0.538538 6 H s 140 0.538536 7 H s
Vector 122 Occ=0.000000D+00 E= 4.759774D+00
MO Center= 9.8D-01, 3.5D-01, -3.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.987462 4 O py 96 0.875360 4 O pz
91 -0.786331 4 O py 92 -0.697055 4 O pz
37 -0.614269 2 O py 38 -0.544286 2 O pz
33 0.487706 2 O py 99 -0.488943 4 O py
34 0.432145 2 O pz 100 -0.433449 4 O pz
Vector 123 Occ=0.000000D+00 E= 4.765604D+00
MO Center= 1.3D+00, 5.8D-01, -6.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.120272 3 C s 94 1.084987 4 O px
68 1.036203 3 C s 43 -0.906804 2 O s
90 -0.857930 4 O px 96 0.838044 4 O pz
39 -0.825112 2 O s 95 -0.742997 4 O py
98 -0.725687 4 O px 73 -0.717843 3 C px
Vector 124 Occ=0.000000D+00 E= 4.789754D+00
MO Center= -1.6D+00, -5.9D-02, 6.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.147927 1 C py 9 1.017602 1 C pz
128 0.968644 6 H s 138 -0.968706 7 H s
142 0.866451 7 H py 133 0.833798 6 H pz
21 0.693726 1 C dyy 23 -0.693771 1 C dzz
19 -0.452610 1 C dxy 129 -0.452295 6 H s
Vector 125 Occ=0.000000D+00 E= 4.831603D+00
MO Center= -1.6D+00, -4.8D-01, 5.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.315109 5 H s 39 -1.291181 2 O s
22 1.186277 1 C dyz 9 -1.177581 1 C pz
8 1.043942 1 C py 68 -0.763891 3 C s
123 -0.741561 5 H pz 20 0.658077 1 C dxz
122 0.657493 5 H py 28 0.651631 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.876719D+00
MO Center= -2.0D-01, -3.3D-01, 3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.984273 2 O s 10 -1.786957 1 C s
68 -1.452888 3 C s 97 -1.173400 4 O s
36 1.099302 2 O px 72 -1.033941 3 C s
39 0.906279 2 O s 32 -0.872835 2 O px
69 0.855377 3 C px 38 0.778260 2 O pz
Vector 127 Occ=0.000000D+00 E= 5.691985D+00
MO Center= 5.2D-01, -3.6D-02, 4.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.855233 3 C px 67 -1.485003 3 C pz
66 1.316088 3 C py 36 1.277235 2 O px
68 1.274849 3 C s 64 -1.214756 3 C s
97 1.189915 4 O s 38 -1.054588 2 O pz
43 -0.945380 2 O s 37 0.934634 2 O py
Vector 128 Occ=0.000000D+00 E= 6.330546D+00
MO Center= 1.1D+00, 3.9D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.606830 3 C s 97 -5.769884 4 O s
82 4.806757 3 C dxx 84 -4.787707 3 C dxz
83 4.243142 3 C dxy 39 -4.165678 2 O s
87 3.553734 3 C dzz 68 -3.520600 3 C s
86 -3.280379 3 C dyz 85 3.156668 3 C dyy
Vector 129 Occ=0.000000D+00 E= 6.406659D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.964798 4 O dxy 107 0.854936 4 O dxz
108 -0.701092 4 O dyy 110 0.701131 4 O dzz
112 -0.479616 4 O dxy 113 -0.424985 4 O dxz
114 0.348697 4 O dyy 116 -0.348735 4 O dzz
48 -0.292984 2 O dxy 49 -0.259644 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420396D+00
MO Center= 1.5D+00, 6.7D-01, -7.6D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.524727 4 O dyz 115 -0.820109 4 O dyz
10 0.785088 1 C s 107 -0.679808 4 O dxz
106 0.602293 4 O dxy 105 -0.439118 4 O dxx
43 -0.420156 2 O s 11 0.363846 1 C px
86 0.354235 3 C dyz 40 0.314221 2 O px
Vector 131 Occ=0.000000D+00 E= 6.581525D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.796039 2 O dyy 52 -0.796096 2 O dzz
48 -0.618132 2 O dxy 106 -0.584027 4 O dxy
49 -0.547502 2 O dxz 107 -0.517484 4 O dxz
56 -0.501471 2 O dyy 58 0.501397 2 O dzz
128 0.446077 6 H s 138 -0.445796 7 H s
Vector 132 Occ=0.000000D+00 E= 6.625009D+00
MO Center= 2.3D-01, -2.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.285455 2 O s 64 -2.370606 3 C s
82 -1.971013 3 C dxx 84 1.770821 3 C dxz
51 1.672983 2 O dyz 83 -1.569399 3 C dxy
68 1.527118 3 C s 97 1.480946 4 O s
87 -1.408254 3 C dzz 57 -1.263101 2 O dyz
Vector 133 Occ=0.000000D+00 E= 6.655223D+00
MO Center= 4.2D-01, -1.0D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.222928 2 O dxy 49 1.084091 2 O dxz
54 -0.836713 2 O dxy 55 -0.741655 2 O dxz
108 -0.466562 4 O dyy 110 0.466406 4 O dzz
106 -0.435054 4 O dxy 107 -0.385613 4 O dxz
114 0.308673 4 O dyy 116 -0.308711 4 O dzz
Vector 134 Occ=0.000000D+00 E= 6.822949D+00
MO Center= 1.0D+00, 3.2D-01, -3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.138123 2 O s 97 -1.638860 4 O s
43 1.196159 2 O s 98 0.972279 4 O px
69 0.877135 3 C px 105 0.855350 4 O dxx
71 -0.748654 3 C pz 111 -0.741446 4 O dxx
109 0.699567 4 O dyz 86 -0.676673 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.942647D+00
MO Center= 8.5D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.031824 3 C dxy 84 0.914289 3 C dxz
106 -0.892313 4 O dxy 112 0.867998 4 O dxy
107 -0.790686 4 O dxz 113 0.769042 4 O dxz
85 0.729109 3 C dyy 87 -0.728800 3 C dzz
99 -0.619468 4 O py 50 -0.572250 2 O dyy
Vector 136 Occ=0.000000D+00 E= 7.015212D+00
MO Center= 7.5D-01, 1.5D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.433992 4 O s 39 -3.310081 2 O s
69 -2.757688 3 C px 43 -2.228730 2 O s
71 2.126307 3 C pz 101 1.961408 4 O s
70 -1.884455 3 C py 40 -1.729662 2 O px
65 -1.537901 3 C px 55 1.449608 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.065932D+00
MO Center= 5.1D-01, -2.5D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.390673 3 C s 97 1.687528 4 O s
39 1.540954 2 O s 82 -1.188021 3 C dxx
40 1.175038 2 O px 85 -1.111733 3 C dyy
87 -1.096800 3 C dzz 79 -1.016781 3 C dyy
49 0.976677 2 O dxz 81 -0.973172 3 C dzz
Vector 138 Occ=0.000000D+00 E= 7.095773D+00
MO Center= 2.7D-01, -1.9D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.130624 2 O s 6 1.112448 1 C s
68 -1.110288 3 C s 47 1.039419 2 O dxx
53 -0.927739 2 O dxx 87 0.728839 3 C dzz
97 -0.727506 4 O s 58 0.717385 2 O dzz
86 -0.664048 3 C dyz 56 0.647500 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.524659D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.632330 1 C s 6 6.264113 1 C s
18 -3.157264 1 C dxx 21 -3.160661 1 C dyy
23 -3.160321 1 C dzz 27 -2.638647 1 C dyy
29 -2.645503 1 C dzz 24 -2.625233 1 C dxx
2 -1.791981 1 C s 68 -1.383165 3 C s
Vector 140 Occ=0.000000D+00 E= 8.647789D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.456859 3 C s 64 4.466369 3 C s
82 -3.733142 3 C dxx 87 -3.509620 3 C dzz
85 -3.435014 3 C dyy 76 -3.074214 3 C dxx
81 -3.035903 3 C dzz 79 -3.020173 3 C dyy
43 -2.348705 2 O s 60 -1.698870 3 C s
Vector 141 Occ=0.000000D+00 E= 1.741807D+01
MO Center= 9.5D-01, 2.7D-01, -3.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.191531 4 O s 35 4.960713 2 O s
97 4.921200 4 O s 108 -2.635058 4 O dyy
110 -2.633567 4 O dzz 105 -2.619267 4 O dxx
39 2.497653 2 O s 114 -2.092309 4 O dyy
116 -2.082453 4 O dzz 111 -2.064334 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.752339D+01
MO Center= 5.4D-01, -2.3D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.047366 2 O s 97 -6.502040 4 O s
35 5.783893 2 O s 93 -4.305208 4 O s
50 -2.639571 2 O dyy 52 -2.640990 2 O dzz
47 -2.626083 2 O dxx 69 2.401717 3 C px
53 -2.386774 2 O dxx 56 -2.359091 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.470953D+01
MO Center= -1.6D+00, -2.7D-01, 3.1D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.871624 1 C s 6 5.521420 1 C s
2 -4.446769 1 C s 24 -2.853336 1 C dxx
27 -2.759769 1 C dyy 29 -2.767403 1 C dzz
18 -2.713731 1 C dxx 21 -2.701006 1 C dyy
23 -2.700479 1 C dzz 1 2.507140 1 C s
Vector 144 Occ=0.000000D+00 E= 3.511610D+01
MO Center= 6.7D-01, 1.6D-01, -1.8D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.900848 3 C s 64 4.988939 3 C s
60 -4.496562 3 C s 85 -3.306221 3 C dyy
87 -3.249738 3 C dzz 82 -3.153123 3 C dxx
43 -3.035772 2 O s 79 -2.745046 3 C dyy
81 -2.727985 3 C dzz 76 -2.677983 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.689193D+01
MO Center= 1.1D+00, 3.5D-01, -4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.312483 4 O s 93 4.456569 4 O s
89 -3.635767 4 O s 35 3.211877 2 O s
31 -2.392231 2 O s 88 2.268928 4 O s
114 -2.033291 4 O dyy 116 -2.023699 4 O dzz
111 -2.009182 4 O dxx 105 -1.968491 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.754139D+01
MO Center= 4.3D-01, -1.1D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.374985 2 O s 97 -6.382415 4 O s
35 4.190052 2 O s 31 -3.679613 2 O s
69 2.566584 3 C px 93 -2.560184 4 O s
89 2.417310 4 O s 53 -2.346880 2 O dxx
56 -2.307711 2 O dyy 58 -2.304556 2 O dzz
center of mass
--------------
x = 0.24535372 y = 0.05776375 z = -0.06516924
moments of inertia (a.u.)
------------------
112.322508767982 -92.599093979704 104.473194234174
-92.599093979704 364.666592066116 49.770392578829
104.473194234174 49.770392578829 352.621367620201
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.047898 -1.525115 -1.525115 2.002332
1 0 1 0 -0.107004 -0.524131 -0.524131 0.941258
1 0 0 1 0.120683 0.591390 0.591390 -1.062097
2 2 0 0 -8.061621 -89.807329 -89.807329 171.553037
2 1 1 0 1.093846 -24.265754 -24.265754 49.625354
2 1 0 1 -1.233915 27.377257 27.377257 -55.988430
2 0 2 0 -14.217309 -21.349084 -21.349084 28.480858
2 0 1 1 -0.016462 12.685030 12.685030 -25.386522
2 0 0 2 -14.213477 -24.418998 -24.418998 34.624518
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.025010 -0.541176 0.610487 0.004668 0.001559 -0.001760
2 O -0.100888 -0.840097 0.947985 -0.003232 -0.008621 0.009727
3 C 1.366707 0.325260 -0.366941 -0.016180 0.000550 -0.000620
4 O 2.916347 1.312288 -1.480652 0.015072 0.006482 -0.007314
5 H -3.735450 -1.811258 2.042954 -0.000429 0.000661 -0.000746
6 H -3.417920 -1.158731 -1.299720 0.000050 -0.000158 0.000497
7 H -3.418151 1.429216 0.994734 0.000050 -0.000474 0.000216
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.69 |
----------------------------------------
| WALL | 0.01 | 0.77 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -228.20485585 -2.4D-03 0.01745 0.00588 0.06785 0.20595 57.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.56566 -0.00392
2 Stretch 1 5 1.08058 -0.00079
3 Stretch 1 6 1.08251 -0.00043
4 Stretch 1 7 1.08251 -0.00043
5 Stretch 2 3 1.21145 0.00761
6 Stretch 3 4 1.13693 0.01745
7 Bend 1 2 3 121.10643 -0.01337
8 Bend 2 1 5 101.59482 0.00062
9 Bend 2 1 6 105.41727 -0.00006
10 Bend 2 1 7 105.41623 -0.00006
11 Bend 4 2 1 124.15075 0.00796
12 Bend 5 1 6 113.60718 -0.00024
13 Bend 5 1 7 113.60735 -0.00024
14 Bend 6 1 7 115.42134 0.00009
15 Torsion 2 1 3 4 179.99920 -0.00000
16 Torsion 3 2 1 5 179.98701 -0.00000
17 Torsion 3 2 1 6 61.25931 0.00002
18 Torsion 3 2 1 7 -61.28549 -0.00002
Restricting large step in mode 2 eval= 1.9D-02 step=-3.3D-01 new=-3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 59.8
Time prior to 1st pass: 59.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.1648996812 -3.39D+02 4.38D-03 2.51D-01 60.5
d= 0,ls=0.0,diis 2 -228.1980537941 -3.32D-02 4.47D-04 7.23D-03 61.2
d= 0,ls=0.0,diis 3 -228.1975427291 5.11D-04 3.01D-04 1.42D-02 61.9
d= 0,ls=0.0,diis 4 -228.1986672574 -1.12D-03 8.70D-05 9.24D-04 62.5
d= 0,ls=0.0,diis 5 -228.1987251640 -5.79D-05 3.92D-05 2.91D-04 63.2
d= 0,ls=0.0,diis 6 -228.1987502387 -2.51D-05 6.12D-06 4.80D-06 63.9
d= 0,ls=0.0,diis 7 -228.1987506450 -4.06D-07 1.71D-06 2.49D-07 64.7
Total DFT energy = -228.198750644976
One electron energy = -520.800378232935
Coulomb energy = 210.871133018527
Exchange-Corr. energy = -28.772654108276
Nuclear repulsion energy = 110.503148677708
Numeric. integr. density = 29.999999294125
Total iterative time = 4.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.950911D+01
MO Center= -6.4D-02, -4.3D-01, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552717 2 O s 31 0.463271 2 O s
39 0.035448 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949299D+01
MO Center= 1.5D+00, 7.3D-01, -8.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552634 4 O s 89 0.463447 4 O s
97 0.039335 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065063D+01
MO Center= 8.4D-01, 1.2D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565060 3 C s 60 0.453235 3 C s
68 0.092529 3 C s 64 0.030135 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050815D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565190 1 C s 2 0.453521 1 C s
10 0.059980 1 C s 6 0.031605 1 C s
Vector 5 Occ=2.000000D+00 E=-1.444602D+00
MO Center= 8.4D-01, 2.3D-01, -2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.370482 4 O s 64 0.305405 3 C s
35 0.303108 2 O s 97 0.175331 4 O s
68 0.165878 3 C s 89 -0.127182 4 O s
39 0.122025 2 O s 60 -0.122050 3 C s
31 -0.101207 2 O s 59 -0.084075 3 C s
Vector 6 Occ=2.000000D+00 E=-1.405282D+00
MO Center= 5.5D-01, 3.1D-02, -3.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.423318 2 O s 93 -0.326934 4 O s
39 0.242877 2 O s 97 -0.189782 4 O s
31 -0.139947 2 O s 89 0.110191 4 O s
65 -0.105205 3 C px 61 -0.104512 3 C px
30 -0.090672 2 O s 63 0.086044 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.020325D+00
MO Center= -9.7D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.396563 1 C s 64 -0.218231 3 C s
36 -0.215021 2 O px 32 -0.146516 2 O px
10 0.140806 1 C s 2 -0.139753 1 C s
40 -0.112082 2 O px 97 0.109078 4 O s
1 -0.092942 1 C s 128 0.078063 6 H s
Vector 8 Occ=2.000000D+00 E=-8.455736D-01
MO Center= -6.0D-01, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.320486 3 C s 39 -0.264994 2 O s
6 0.261605 1 C s 35 -0.259052 2 O s
97 -0.208754 4 O s 93 -0.158485 4 O s
36 0.154371 2 O px 38 -0.123993 2 O pz
10 0.114981 1 C s 37 0.109889 2 O py
Vector 9 Occ=2.000000D+00 E=-7.951698D-01
MO Center= 1.2D+00, 6.5D-01, -7.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.329422 4 O s 93 0.307566 4 O s
96 -0.206260 4 O pz 64 -0.202858 3 C s
95 0.182784 4 O py 94 0.176344 4 O px
92 -0.150446 4 O pz 91 0.133323 4 O py
90 0.129882 4 O px 65 -0.125349 3 C px
Vector 10 Occ=2.000000D+00 E=-7.924608D-01
MO Center= 4.6D-01, 4.6D-02, -5.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.195748 2 O py 66 0.183138 3 C py
38 0.173505 2 O pz 67 0.162327 3 C pz
95 0.161633 4 O py 41 0.156697 2 O py
96 0.143250 4 O pz 42 0.138894 2 O pz
33 0.132036 2 O py 62 0.129396 3 C py
Vector 11 Occ=2.000000D+00 E=-7.912718D-01
MO Center= 3.7D-01, -2.1D-02, 2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.186290 3 C px 94 0.176620 4 O px
38 0.151833 2 O pz 36 0.147340 2 O px
98 0.141815 4 O px 37 -0.134596 2 O py
42 0.130950 2 O pz 61 0.129716 3 C px
90 0.117071 4 O px 41 -0.116082 2 O py
Vector 12 Occ=2.000000D+00 E=-7.064213D-01
MO Center= -6.9D-01, 7.0D-02, -7.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190564 1 C py 9 0.168894 1 C pz
95 -0.167714 4 O py 128 -0.161737 6 H s
138 0.161766 7 H s 96 -0.148631 4 O pz
4 0.136434 1 C py 99 -0.122378 4 O py
5 0.120920 1 C pz 127 -0.118239 6 H s
Vector 13 Occ=2.000000D+00 E=-6.978358D-01
MO Center= -6.5D-01, -1.5D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -0.198769 5 H s 94 0.195365 4 O px
9 -0.175802 1 C pz 8 0.155816 1 C py
117 -0.145005 5 H s 98 0.135892 4 O px
90 0.133607 4 O px 5 -0.126736 1 C pz
4 0.112327 1 C py 13 -0.099426 1 C pz
Vector 14 Occ=2.000000D+00 E=-6.474369D-01
MO Center= -3.0D-01, -1.5D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.198937 4 O px 38 0.196988 2 O pz
37 -0.174538 2 O py 39 0.165705 2 O s
42 0.146914 2 O pz 118 -0.147255 5 H s
9 -0.143046 1 C pz 98 -0.139978 4 O px
90 -0.137038 4 O px 34 0.135672 2 O pz
Vector 15 Occ=2.000000D+00 E=-6.313139D-01
MO Center= -8.9D-02, -7.1D-03, 8.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.237443 2 O py 38 0.210405 2 O pz
41 0.196169 2 O py 95 -0.186251 4 O py
42 0.173834 2 O pz 96 -0.165045 4 O pz
33 0.161195 2 O py 34 0.142840 2 O pz
99 -0.138968 4 O py 128 0.129629 6 H s
Vector 16 Occ=0.000000D+00 E=-3.292716D-01
MO Center= 2.7D-01, -3.2D-02, 3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.344677 2 O s 11 -0.288885 1 C px
7 -0.256971 1 C px 69 -0.249658 3 C px
64 -0.231907 3 C s 35 0.209264 2 O s
65 -0.190731 3 C px 67 -0.183585 3 C pz
71 -0.171006 3 C pz 3 -0.167118 1 C px
Vector 17 Occ=0.000000D+00 E=-2.491892D-01
MO Center= 8.0D-01, 1.7D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.449974 3 C py 71 0.398758 3 C pz
66 0.326852 3 C py 67 0.289645 3 C pz
99 -0.250246 4 O py 100 -0.221760 4 O pz
41 -0.212907 2 O py 95 -0.205634 4 O py
62 0.203452 3 C py 42 -0.188665 2 O pz
Vector 18 Occ=0.000000D+00 E=-2.135537D-01
MO Center= -1.4D-01, 1.2D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.461231 3 C s 10 -0.380848 1 C s
39 -0.379164 2 O s 14 -0.349052 1 C s
68 0.341650 3 C s 69 -0.282688 3 C px
120 0.259134 5 H s 15 0.252447 1 C px
11 0.242786 1 C px 97 -0.209921 4 O s
Vector 19 Occ=0.000000D+00 E=-1.854742D-01
MO Center= -7.3D-01, -1.0D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.855798 3 C s 14 -0.599852 1 C s
10 -0.528754 1 C s 11 -0.485056 1 C px
68 0.369032 3 C s 15 -0.350861 1 C px
40 -0.308624 2 O px 39 0.267903 2 O s
36 -0.255258 2 O px 6 -0.243675 1 C s
Vector 20 Occ=0.000000D+00 E=-1.387391D-01
MO Center= -1.2D+00, -3.1D-01, 3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.625366 1 C s 72 1.010578 3 C s
10 0.865412 1 C s 130 -0.800081 6 H s
140 -0.800333 7 H s 68 0.709733 3 C s
120 -0.637395 5 H s 129 -0.459455 6 H s
139 -0.459602 7 H s 119 -0.355992 5 H s
Vector 21 Occ=0.000000D+00 E=-1.214937D-01
MO Center= -1.1D+00, 2.5D-01, -2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.546476 6 H s 140 -1.546098 7 H s
129 0.325362 6 H s 139 -0.325168 7 H s
16 0.323498 1 C py 17 0.286914 1 C pz
74 -0.282381 3 C py 75 -0.250485 3 C pz
12 0.192338 1 C py 13 0.170593 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.177232D-01
MO Center= -9.5D-01, -6.1D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.519990 5 H s 130 -0.856613 6 H s
140 -0.856942 7 H s 75 0.422345 3 C pz
43 -0.400073 2 O s 74 -0.374511 3 C py
14 0.372441 1 C s 68 0.369846 3 C s
72 0.253388 3 C s 129 -0.248197 6 H s
Vector 23 Occ=0.000000D+00 E=-9.648056D-02
MO Center= -1.2D+00, -2.4D-01, 2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.094459 5 H s 17 -1.722948 1 C pz
130 -1.630880 6 H s 140 -1.631742 7 H s
16 1.528067 1 C py 119 1.362286 5 H s
10 0.837777 1 C s 129 -0.782481 6 H s
139 -0.782934 7 H s 14 0.762165 1 C s
Vector 24 Occ=0.000000D+00 E=-8.199787D-02
MO Center= -8.4D-01, -2.5D-01, 2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.962870 6 H s 140 -2.962054 7 H s
16 1.703026 1 C py 17 1.510551 1 C pz
129 1.333944 6 H s 139 -1.333504 7 H s
74 0.619873 3 C py 75 0.549825 3 C pz
12 0.514481 1 C py 13 0.456340 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.713672D-02
MO Center= -7.5D-01, -4.2D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.610318 1 C py 17 1.427512 1 C pz
130 0.945884 6 H s 140 -0.946204 7 H s
129 0.898916 6 H s 139 -0.898884 7 H s
74 -0.815429 3 C py 75 -0.722680 3 C pz
12 0.294080 1 C py 13 0.260763 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.410072D-02
MO Center= 1.3D+00, 8.2D-01, -9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.405818 4 O s 73 -1.338121 3 C px
43 -1.178784 2 O s 75 1.150989 3 C pz
74 -1.020057 3 C py 130 -1.021407 6 H s
140 -1.020708 7 H s 14 1.005298 1 C s
17 -1.003687 1 C pz 16 0.889175 1 C py
Vector 27 Occ=0.000000D+00 E=-6.295579D-02
MO Center= 8.2D-02, 4.6D-02, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.654130 3 C px 120 -1.556784 5 H s
17 1.523276 1 C pz 16 -1.350460 1 C py
72 1.251280 3 C s 68 -0.972859 3 C s
119 -0.572312 5 H s 75 -0.517195 3 C pz
15 -0.487172 1 C px 10 -0.462678 1 C s
Vector 28 Occ=0.000000D+00 E=-5.391258D-02
MO Center= -1.7D+00, -2.3D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.399614 2 O s 15 -1.714161 1 C px
14 -1.291267 1 C s 68 -1.196621 3 C s
17 0.816516 1 C pz 120 -0.771455 5 H s
16 -0.724757 1 C py 64 0.620386 3 C s
119 -0.531511 5 H s 39 -0.468734 2 O s
Vector 29 Occ=0.000000D+00 E=-2.638962D-02
MO Center= -1.1D+00, 4.5D-02, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.326693 1 C s 72 -5.000378 3 C s
73 2.641203 3 C px 130 -2.182183 6 H s
140 -2.182036 7 H s 15 1.996716 1 C px
10 -1.721189 1 C s 68 -1.555895 3 C s
44 0.941863 2 O px 120 -0.888156 5 H s
Vector 30 Occ=0.000000D+00 E=-4.167733D-03
MO Center= -1.0D+00, -7.9D-01, 8.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.135741 3 C s 120 -3.861637 5 H s
15 -2.492190 1 C px 73 -1.901910 3 C px
10 -1.502683 1 C s 68 -1.481974 3 C s
14 1.355962 1 C s 17 1.112945 1 C pz
16 -0.985899 1 C py 119 0.870068 5 H s
Vector 31 Occ=0.000000D+00 E= 6.331670D-03
MO Center= -2.0D+00, 4.8D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.105888 6 H s 140 -5.106955 7 H s
16 1.914027 1 C py 17 1.696392 1 C pz
129 -1.405661 6 H s 139 1.405163 7 H s
12 -0.969019 1 C py 13 -0.858964 1 C pz
128 -0.392440 6 H s 138 0.392475 7 H s
Vector 32 Occ=0.000000D+00 E= 1.170552D-02
MO Center= -1.2D+00, 1.5D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.597580 3 C s 68 4.191047 3 C s
14 4.000404 1 C s 130 -3.773656 6 H s
140 -3.771675 7 H s 43 -2.550424 2 O s
101 -2.058388 4 O s 120 2.011423 5 H s
119 -1.898160 5 H s 15 -1.668929 1 C px
Vector 33 Occ=0.000000D+00 E= 1.295437D-02
MO Center= -1.0D+00, -9.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -5.642984 5 H s 14 5.523616 1 C s
68 3.774555 3 C s 10 2.059073 1 C s
43 -1.768762 2 O s 17 1.528589 1 C pz
16 -1.355989 1 C py 129 -1.126011 6 H s
139 -1.126055 7 H s 130 1.042702 6 H s
Vector 34 Occ=0.000000D+00 E= 4.938071D-02
MO Center= 3.0D-01, 1.4D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.011531 6 H s 140 -3.010688 7 H s
16 1.904136 1 C py 17 1.688865 1 C pz
45 -1.235921 2 O py 46 -1.095355 2 O pz
103 0.928200 4 O py 104 0.823403 4 O pz
12 0.263217 1 C py 99 -0.254711 4 O py
Vector 35 Occ=0.000000D+00 E= 8.238863D-02
MO Center= -1.0D+00, -2.3D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.266029 1 C s 72 -6.080489 3 C s
10 5.112438 1 C s 68 -4.138574 3 C s
119 -3.547313 5 H s 129 -3.468921 6 H s
139 -3.468791 7 H s 101 2.747342 4 O s
15 2.658315 1 C px 73 2.423569 3 C px
Vector 36 Occ=0.000000D+00 E= 8.878725D-02
MO Center= 4.1D-01, 1.4D-01, -1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.361327 1 C s 72 -6.335433 3 C s
43 5.865626 2 O s 44 3.554133 2 O px
68 -3.538557 3 C s 46 -2.695283 2 O pz
101 -2.525615 4 O s 15 2.402053 1 C px
45 2.389491 2 O py 73 2.372225 3 C px
Vector 37 Occ=0.000000D+00 E= 9.880615D-02
MO Center= 7.6D-01, -2.0D-03, 6.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.270659 6 H s 140 -2.266658 7 H s
74 1.853771 3 C py 45 -1.665650 2 O py
75 1.646113 3 C pz 46 -1.479570 2 O pz
103 -1.399620 4 O py 104 -1.243751 4 O pz
16 1.201576 1 C py 17 1.068560 1 C pz
Vector 38 Occ=0.000000D+00 E= 9.950196D-02
MO Center= 1.1D+00, -3.8D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.583538 1 C s 43 -3.394973 2 O s
72 -2.479567 3 C s 73 2.484781 3 C px
102 -2.048109 4 O px 120 -1.862470 5 H s
10 1.346027 1 C s 15 1.308894 1 C px
101 1.214859 4 O s 140 0.830710 7 H s
Vector 39 Occ=0.000000D+00 E= 1.153146D-01
MO Center= 4.3D-01, -6.0D-01, 6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.065283 3 C s 68 6.842410 3 C s
44 -6.025731 2 O px 10 -5.587105 1 C s
14 -4.491165 1 C s 101 -3.019224 4 O s
15 -2.228209 1 C px 73 -1.831555 3 C px
11 -1.645443 1 C px 75 1.603483 3 C pz
Vector 40 Occ=0.000000D+00 E= 1.337044D-01
MO Center= 2.1D+00, 5.4D-01, -6.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.642642 4 O s 43 6.100415 2 O s
73 3.927353 3 C px 14 2.985438 1 C s
75 -2.278788 3 C pz 72 -2.175770 3 C s
74 2.019518 3 C py 69 1.779250 3 C px
71 -1.413508 3 C pz 44 1.299918 2 O px
Vector 41 Occ=0.000000D+00 E= 1.362595D-01
MO Center= -5.0D-01, 2.1D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.605788 2 O s 68 -6.215280 3 C s
72 -5.839452 3 C s 101 5.093019 4 O s
14 -4.679370 1 C s 10 -3.268138 1 C s
73 2.534508 3 C px 102 -2.050179 4 O px
44 -1.723017 2 O px 130 1.540892 6 H s
Vector 42 Occ=0.000000D+00 E= 2.151719D-01
MO Center= -1.4D+00, -3.9D-01, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.813403 6 H s 139 -1.812641 7 H s
16 1.365612 1 C py 17 1.211569 1 C pz
128 -1.079161 6 H s 138 1.078851 7 H s
74 -0.693826 3 C py 12 -0.690217 1 C py
13 -0.612314 1 C pz 75 -0.615077 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.212613D-01
MO Center= -1.6D+00, 1.2D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.066670 3 C s 14 2.791696 1 C s
17 -2.523315 1 C pz 119 2.396494 5 H s
120 2.309999 5 H s 16 2.238760 1 C py
72 -2.205033 3 C s 39 1.825594 2 O s
129 -1.706110 6 H s 139 -1.707488 7 H s
Vector 44 Occ=0.000000D+00 E= 2.790720D-01
MO Center= -7.1D-01, -1.5D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.950967 6 H s 140 -1.948278 7 H s
16 1.452294 1 C py 17 1.289117 1 C pz
45 -0.706950 2 O py 46 -0.628286 2 O pz
83 -0.560953 3 C dxy 84 -0.497698 3 C dxz
129 0.398236 6 H s 139 -0.395854 7 H s
Vector 45 Occ=0.000000D+00 E= 2.875812D-01
MO Center= -7.9D-01, 2.9D-02, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.813076 1 C s 14 5.659402 1 C s
43 -5.663393 2 O s 6 -3.406491 1 C s
72 3.173845 3 C s 11 2.802899 1 C px
68 2.716238 3 C s 129 -2.641310 6 H s
139 -2.641721 7 H s 101 -1.959283 4 O s
Vector 46 Occ=0.000000D+00 E= 3.301896D-01
MO Center= -6.4D-01, -2.3D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.313317 1 C s 10 3.205811 1 C s
69 2.684217 3 C px 72 -2.676257 3 C s
129 -2.286279 6 H s 139 -2.284447 7 H s
119 -2.023054 5 H s 68 -1.851142 3 C s
120 -1.855541 5 H s 101 -1.475331 4 O s
Vector 47 Occ=0.000000D+00 E= 3.343054D-01
MO Center= -2.1D+00, -2.6D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.345505 1 C s 6 -4.873479 1 C s
24 -2.831949 1 C dxx 27 -2.458851 1 C dyy
29 -2.466430 1 C dzz 129 -2.422145 6 H s
139 -2.421353 7 H s 14 -2.367578 1 C s
68 2.370788 3 C s 119 -2.090196 5 H s
Vector 48 Occ=0.000000D+00 E= 3.379400D-01
MO Center= 8.6D-03, 7.1D-02, -8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.194651 6 H s 140 -2.191177 7 H s
70 1.462051 3 C py 129 -1.395523 6 H s
139 1.398332 7 H s 12 -1.378915 1 C py
71 1.295145 3 C pz 13 -1.224680 1 C pz
16 1.204136 1 C py 17 1.068423 1 C pz
Vector 49 Occ=0.000000D+00 E= 3.510785D-01
MO Center= -2.0D+00, -5.6D-01, 6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.068046 3 C s 119 -4.229388 5 H s
43 -4.138914 2 O s 120 2.951486 5 H s
13 2.738535 1 C pz 12 -2.430949 1 C py
130 -2.341880 6 H s 140 -2.345798 7 H s
14 2.120740 1 C s 64 -2.121219 3 C s
Vector 50 Occ=0.000000D+00 E= 3.670699D-01
MO Center= -9.6D-01, 1.1D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.727801 1 C py 129 2.548927 6 H s
139 -2.548124 7 H s 13 2.420248 1 C pz
130 -2.243647 6 H s 140 2.242091 7 H s
70 1.230763 3 C py 71 1.090873 3 C pz
128 0.995763 6 H s 138 -0.995307 7 H s
Vector 51 Occ=0.000000D+00 E= 3.906282D-01
MO Center= -5.2D-01, -1.7D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.884118 1 C s 43 -4.696728 2 O s
68 4.629356 3 C s 10 2.935846 1 C s
129 -2.623250 6 H s 139 -2.622915 7 H s
72 -1.950513 3 C s 119 -1.952571 5 H s
120 -1.914655 5 H s 69 -1.865068 3 C px
Vector 52 Occ=0.000000D+00 E= 3.986477D-01
MO Center= 9.5D-01, 1.2D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.972573 3 C s 101 -9.161177 4 O s
64 -6.948019 3 C s 72 6.502937 3 C s
43 -5.023004 2 O s 10 -4.620989 1 C s
14 -4.394395 1 C s 82 -3.523927 3 C dxx
85 -3.532373 3 C dyy 87 -3.519556 3 C dzz
Vector 53 Occ=0.000000D+00 E= 4.393289D-01
MO Center= -3.4D-01, -2.6D-02, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.826172 1 C py 83 0.792641 3 C dxy
45 -0.743509 2 O py 13 0.731211 1 C pz
84 0.702709 3 C dxz 46 -0.657998 2 O pz
129 0.503941 6 H s 139 -0.504552 7 H s
25 0.373923 1 C dxy 26 0.331450 1 C dxz
Vector 54 Occ=0.000000D+00 E= 4.576222D-01
MO Center= 6.1D-01, -8.5D-02, 9.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.759061 2 O s 101 -6.828147 4 O s
44 6.079099 2 O px 71 -5.999081 3 C pz
70 5.316607 3 C py 68 -5.281035 3 C s
69 5.261530 3 C px 10 5.179620 1 C s
97 -4.967605 4 O s 39 3.054687 2 O s
Vector 55 Occ=0.000000D+00 E= 4.996862D-01
MO Center= -2.4D-01, -4.2D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.748132 2 O s 10 11.680459 1 C s
68 6.652445 3 C s 69 -5.170950 3 C px
39 -4.701123 2 O s 6 -3.599858 1 C s
11 2.984300 1 C px 101 2.869852 4 O s
71 2.703832 3 C pz 70 -2.396572 3 C py
Vector 56 Occ=0.000000D+00 E= 5.098127D-01
MO Center= 6.6D-02, -6.4D-02, 7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.817299 3 C s 10 -7.876050 1 C s
44 -3.776954 2 O px 69 -3.542865 3 C px
43 -2.941401 2 O s 39 -2.919893 2 O s
71 2.916534 3 C pz 97 2.701179 4 O s
64 -2.643785 3 C s 6 2.600001 1 C s
Vector 57 Occ=0.000000D+00 E= 5.654943D-01
MO Center= 3.5D-01, 1.3D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.890794 3 C s 43 3.795907 2 O s
97 -3.596085 4 O s 64 3.087247 3 C s
14 2.522485 1 C s 101 -2.375579 4 O s
44 2.351410 2 O px 82 2.211089 3 C dxx
71 -2.013111 3 C pz 72 -1.797439 3 C s
Vector 58 Occ=0.000000D+00 E= 6.057367D-01
MO Center= -1.8D+00, -2.4D-01, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740671 7 H pz 135 0.717862 6 H py
125 -0.508432 5 H py 126 -0.450792 5 H pz
136 -0.233729 6 H pz 145 -0.146051 7 H py
83 -0.108136 3 C dxy 84 -0.095346 3 C dxz
99 0.075564 4 O py 27 0.068116 1 C dyy
Vector 59 Occ=0.000000D+00 E= 6.655535D-01
MO Center= 1.2D-01, 6.2D-03, -7.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.957396 3 C dxy 85 0.888525 3 C dyy
87 -0.887381 3 C dzz 84 0.846861 3 C dxz
99 -0.606939 4 O py 128 -0.608284 6 H s
138 0.608360 7 H s 25 0.595541 1 C dxy
100 -0.539101 4 O pz 26 0.527865 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.931708D-01
MO Center= -1.5D-01, -1.1D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.321988 4 O s 39 4.235699 2 O s
68 -3.586647 3 C s 14 -3.199575 1 C s
43 2.860997 2 O s 40 2.808493 2 O px
64 -2.477053 3 C s 82 -2.478176 3 C dxx
84 2.428192 3 C dxz 83 -2.151473 3 C dxy
Vector 61 Occ=0.000000D+00 E= 7.502111D-01
MO Center= -8.1D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.487696 1 C py 13 1.318582 1 C pz
128 1.124849 6 H s 138 -1.124985 7 H s
45 -0.668377 2 O py 41 0.647401 2 O py
46 -0.592490 2 O pz 42 0.573674 2 O pz
27 0.490995 1 C dyy 29 -0.491176 1 C dzz
Vector 62 Occ=0.000000D+00 E= 7.683763D-01
MO Center= 2.3D-01, -9.4D-02, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.630066 2 O s 97 5.080584 4 O s
43 -4.458449 2 O s 68 -2.985512 3 C s
101 2.518070 4 O s 98 -2.082307 4 O px
64 -1.905899 3 C s 35 -1.787483 2 O s
69 -1.655427 3 C px 14 1.575314 1 C s
Vector 63 Occ=0.000000D+00 E= 7.922359D-01
MO Center= 6.0D-02, -9.7D-02, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.448876 3 C s 43 -4.676005 2 O s
97 4.101344 4 O s 101 -3.976798 4 O s
72 3.185767 3 C s 39 2.288124 2 O s
14 1.632983 1 C s 64 -1.552547 3 C s
93 -1.531732 4 O s 13 1.176069 1 C pz
Vector 64 Occ=0.000000D+00 E= 8.162940D-01
MO Center= -8.7D-01, 1.5D-02, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.211710 1 C s 101 -3.092677 4 O s
10 2.977425 1 C s 44 2.289246 2 O px
39 2.244844 2 O s 118 1.774701 5 H s
43 -1.716391 2 O s 6 -1.537196 1 C s
29 -1.357757 1 C dzz 27 -1.266142 1 C dyy
Vector 65 Occ=0.000000D+00 E= 8.243543D-01
MO Center= 9.0D-01, 5.7D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.581407 4 O py 100 1.402729 4 O pz
103 -1.099015 4 O py 104 -0.974090 4 O pz
12 0.797081 1 C py 13 0.706985 1 C pz
25 0.683823 1 C dxy 74 0.682612 3 C py
26 0.606129 1 C dxz 75 0.605909 3 C pz
Vector 66 Occ=0.000000D+00 E= 8.447906D-01
MO Center= 6.5D-01, 4.4D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.187572 3 C s 43 -4.490061 2 O s
72 3.777159 3 C s 14 -3.158269 1 C s
39 -2.456238 2 O s 73 -2.169981 3 C px
69 -1.916435 3 C px 46 1.588795 2 O pz
44 -1.524502 2 O px 98 -1.482013 4 O px
Vector 67 Occ=0.000000D+00 E= 8.544976D-01
MO Center= 5.4D-02, 4.3D-01, -4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.323317 4 O s 43 -3.440161 2 O s
10 2.180986 1 C s 64 -1.973985 3 C s
69 -1.927952 3 C px 100 1.696726 4 O pz
99 -1.503982 4 O py 13 1.427214 1 C pz
98 -1.308930 4 O px 12 -1.263731 1 C py
Vector 68 Occ=0.000000D+00 E= 8.606935D-01
MO Center= -8.9D-01, -2.9D-01, 3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.921141 6 H s 138 -1.921482 7 H s
12 1.666306 1 C py 130 -1.510173 6 H s
140 1.510111 7 H s 13 1.476265 1 C pz
16 -1.210783 1 C py 17 -1.073533 1 C pz
27 0.991947 1 C dyy 29 -0.991741 1 C dzz
Vector 69 Occ=0.000000D+00 E= 9.075685D-01
MO Center= -2.0D-01, -1.0D-02, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.112542 3 C s 97 -4.689965 4 O s
10 -3.335412 1 C s 40 -3.031396 2 O px
98 2.197969 4 O px 86 -1.581637 3 C dyz
11 -1.322102 1 C px 43 -1.191163 2 O s
129 1.159253 6 H s 139 1.159702 7 H s
Vector 70 Occ=0.000000D+00 E= 9.221859D-01
MO Center= -4.1D-01, -3.0D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.715532 4 O s 68 -2.683528 3 C s
43 2.491557 2 O s 118 -2.048933 5 H s
13 2.009260 1 C pz 42 -1.927297 2 O pz
12 -1.781689 1 C py 41 1.708748 2 O py
64 -1.684358 3 C s 120 1.470173 5 H s
Vector 71 Occ=0.000000D+00 E= 9.711199D-01
MO Center= -2.7D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.561320 2 O py 25 1.517848 1 C dxy
42 -1.384619 2 O pz 26 1.345725 1 C dxz
130 -0.990813 6 H s 140 0.991203 7 H s
45 0.867405 2 O py 46 0.768798 2 O pz
134 0.699217 6 H px 144 -0.698798 7 H px
Vector 72 Occ=0.000000D+00 E= 9.872540D-01
MO Center= -1.7D+00, -2.2D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.912636 1 C s 14 7.290639 1 C s
11 4.573528 1 C px 97 -3.845313 4 O s
43 -2.694207 2 O s 44 2.559423 2 O px
71 -2.256792 3 C pz 101 -2.207397 4 O s
69 2.131718 3 C px 40 2.092908 2 O px
Vector 73 Occ=0.000000D+00 E= 1.092046D+00
MO Center= -1.5D+00, -4.2D-01, 4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.669761 1 C dyy 29 -1.670906 1 C dzz
125 1.304034 5 H py 126 1.155688 5 H pz
12 -1.104609 1 C py 129 -1.081336 6 H s
139 1.079809 7 H s 13 -0.981682 1 C pz
25 0.976057 1 C dxy 26 0.862746 1 C dxz
Vector 74 Occ=0.000000D+00 E= 1.100993D+00
MO Center= -3.0D-02, -1.4D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.265490 2 O s 97 -8.304491 4 O s
43 7.895018 2 O s 69 7.177036 3 C px
68 -5.989036 3 C s 71 -5.069816 3 C pz
70 4.493979 3 C py 101 -3.805061 4 O s
64 2.622923 3 C s 44 2.597878 2 O px
Vector 75 Occ=0.000000D+00 E= 1.125552D+00
MO Center= -1.5D+00, -1.8D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.758144 1 C dyz 97 -2.204974 4 O s
68 1.999149 3 C s 101 -1.447272 4 O s
146 -1.390903 7 H pz 135 1.344071 6 H py
71 -1.201755 3 C pz 70 1.065114 3 C py
119 -1.048929 5 H s 118 1.039462 5 H s
Vector 76 Occ=0.000000D+00 E= 1.174367D+00
MO Center= 1.7D-04, 2.7D-02, -3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.936897 3 C s 39 9.727007 2 O s
97 -8.052617 4 O s 101 -7.910466 4 O s
69 6.148437 3 C px 71 -5.906160 3 C pz
70 5.234374 3 C py 64 -4.814762 3 C s
40 4.000037 2 O px 82 -3.527030 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.188457D+00
MO Center= -1.8D+00, -1.1D-02, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.347067 6 H s 138 -3.348270 7 H s
12 2.955115 1 C py 13 2.617900 1 C pz
129 2.283689 6 H s 139 -2.284902 7 H s
145 2.142349 7 H py 136 2.082305 6 H pz
8 1.662415 1 C py 130 -1.536872 6 H s
Vector 78 Occ=0.000000D+00 E= 1.203456D+00
MO Center= -1.1D+00, -3.5D-01, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.987141 3 C s 39 3.711375 2 O s
101 -3.282453 4 O s 97 -2.898406 4 O s
40 2.861073 2 O px 10 2.819748 1 C s
118 2.817274 5 H s 64 -2.614272 3 C s
69 2.560243 3 C px 71 -2.525856 3 C pz
Vector 79 Occ=0.000000D+00 E= 1.235342D+00
MO Center= -5.6D-01, -2.1D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.740358 3 C s 10 15.525993 1 C s
43 -9.661455 2 O s 97 6.931853 4 O s
64 -6.071838 3 C s 6 -5.806995 1 C s
27 -4.812260 1 C dyy 29 -4.782588 1 C dzz
82 -4.399698 3 C dxx 87 -4.375009 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.257892D+00
MO Center= -4.8D-01, -2.5D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.023832 3 C s 10 -14.931293 1 C s
97 6.707532 4 O s 43 -6.201082 2 O s
64 -6.068776 3 C s 6 5.678747 1 C s
27 4.658554 1 C dyy 29 4.614795 1 C dzz
85 -4.368782 3 C dyy 87 -4.384357 3 C dzz
Vector 81 Occ=0.000000D+00 E= 1.270651D+00
MO Center= 8.7D-01, 4.3D-01, -4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.112620 6 H s 138 -1.111903 7 H s
112 -0.991938 4 O dxy 113 -0.878907 4 O dxz
27 0.834508 1 C dyy 29 -0.835789 1 C dzz
12 0.816710 1 C py 13 0.724092 1 C pz
25 0.606947 1 C dxy 26 0.538007 1 C dxz
Vector 82 Occ=0.000000D+00 E= 1.308465D+00
MO Center= 7.2D-01, 3.8D-01, -4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.425427 3 C s 14 -2.586761 1 C s
10 -2.528208 1 C s 39 2.397850 2 O s
64 -2.341520 3 C s 82 -1.632219 3 C dxx
85 -1.510530 3 C dyy 87 -1.482302 3 C dzz
118 1.451405 5 H s 6 -1.276441 1 C s
Vector 83 Occ=0.000000D+00 E= 1.371950D+00
MO Center= -1.5D+00, -2.2D-01, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.072899 1 C s 10 -6.323176 1 C s
27 5.019853 1 C dyy 29 4.987009 1 C dzz
128 -3.691411 6 H s 138 -3.691877 7 H s
11 -3.613304 1 C px 118 -3.413812 5 H s
14 3.251879 1 C s 145 2.462017 7 H py
Vector 84 Occ=0.000000D+00 E= 1.534261D+00
MO Center= -1.8D-01, -1.8D-01, 2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.294692 1 C dxy 26 1.146703 1 C dxz
12 0.860162 1 C py 54 0.854197 2 O dxy
41 -0.781735 2 O py 13 0.762954 1 C pz
55 0.756356 2 O dxz 42 -0.691907 2 O pz
56 -0.652162 2 O dyy 58 0.652183 2 O dzz
Vector 85 Occ=0.000000D+00 E= 1.551549D+00
MO Center= 1.2D-01, -1.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.767284 2 O s 97 2.034860 4 O s
82 -1.955658 3 C dxx 64 -1.611855 3 C s
57 -1.533757 2 O dyz 6 -1.492114 1 C s
24 -1.246746 1 C dxx 10 1.144134 1 C s
42 -1.039522 2 O pz 118 1.042417 5 H s
Vector 86 Occ=0.000000D+00 E= 1.643803D+00
MO Center= 5.2D-01, 5.6D-02, -6.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.985064 2 O dxy 55 0.874019 2 O dxz
112 -0.649805 4 O dxy 25 0.639011 1 C dxy
113 -0.575427 4 O dxz 26 0.565902 1 C dxz
114 -0.486036 4 O dyy 116 0.485619 4 O dzz
128 -0.480331 6 H s 138 0.480608 7 H s
Vector 87 Occ=0.000000D+00 E= 1.650885D+00
MO Center= 2.1D-01, -1.3D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.608060 2 O px 84 3.223405 3 C dxz
64 -3.077285 3 C s 83 -2.856387 3 C dxy
86 2.815389 3 C dyz 97 2.627783 4 O s
82 -2.409658 3 C dxx 87 -2.363574 3 C dzz
85 -2.022769 3 C dyy 11 1.768008 1 C px
Vector 88 Occ=0.000000D+00 E= 2.038372D+00
MO Center= 3.1D-01, -1.1D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.898485 4 O s 64 -6.215236 3 C s
86 5.923534 3 C dyz 84 5.774073 3 C dxz
39 5.734918 2 O s 83 -5.117251 3 C dxy
87 -4.715310 3 C dzz 85 -3.998230 3 C dyy
82 -3.311697 3 C dxx 40 3.075696 2 O px
Vector 89 Occ=0.000000D+00 E= 2.080994D+00
MO Center= 8.9D-01, 1.9D-01, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.380789 3 C dxy 84 2.105937 3 C dxz
85 1.760218 3 C dyy 87 -1.759190 3 C dzz
99 -1.465840 4 O py 100 -1.300820 4 O pz
41 1.283645 2 O py 42 1.139497 2 O pz
54 1.039831 2 O dxy 114 0.932686 4 O dyy
Vector 90 Occ=0.000000D+00 E= 2.098414D+00
MO Center= 9.0D-01, 3.1D-01, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.117773 2 O s 84 5.347772 3 C dxz
82 -5.064241 3 C dxx 83 -4.737603 3 C dxy
97 4.596192 4 O s 64 -4.079787 3 C s
68 -4.005840 3 C s 43 3.191204 2 O s
100 2.397040 4 O pz 69 2.287878 3 C px
Vector 91 Occ=0.000000D+00 E= 2.180760D+00
MO Center= 2.9D-02, -2.2D-01, 2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.457972 2 O s 68 -4.565039 3 C s
69 3.359848 3 C px 43 3.157309 2 O s
40 2.976064 2 O px 64 -2.035875 3 C s
71 -1.915977 3 C pz 42 -1.813286 2 O pz
55 -1.733878 2 O dxz 70 1.698142 3 C py
Vector 92 Occ=0.000000D+00 E= 2.330233D+00
MO Center= -1.3D+00, -5.1D-02, 5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.512472 6 H s 138 -2.510614 7 H s
12 1.356708 1 C py 13 1.204281 1 C pz
127 -1.027218 6 H s 137 1.026423 7 H s
136 0.873401 6 H pz 145 0.871772 7 H py
8 0.708089 1 C py 9 0.628220 1 C pz
Vector 93 Occ=0.000000D+00 E= 2.339742D+00
MO Center= 1.1D+00, 4.8D-01, -5.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.680562 4 O s 39 -7.424026 2 O s
69 -5.702360 3 C px 43 -5.404521 2 O s
71 4.619998 3 C pz 101 4.611787 4 O s
70 -4.094069 3 C py 98 -2.557507 4 O px
40 -2.362531 2 O px 100 2.124919 4 O pz
Vector 94 Occ=0.000000D+00 E= 2.483282D+00
MO Center= -8.9D-01, -1.7D-01, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172433 4 O s 118 2.945042 5 H s
71 2.047809 3 C pz 10 -2.033581 1 C s
101 1.862839 4 O s 100 1.848329 4 O pz
70 -1.814693 3 C py 64 -1.674396 3 C s
65 -1.670747 3 C px 99 -1.637949 4 O py
Vector 95 Occ=0.000000D+00 E= 2.521097D+00
MO Center= 5.0D-01, 1.1D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.405001 3 C py 67 1.244652 3 C pz
128 -1.106521 6 H s 138 1.105904 7 H s
62 -0.903981 3 C py 70 -0.816904 3 C py
63 -0.800864 3 C pz 12 -0.772809 1 C py
71 -0.723633 3 C pz 13 -0.685477 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.570466D+00
MO Center= 5.3D-01, 3.8D-02, -4.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.233091 4 O s 64 3.185679 3 C s
82 2.171124 3 C dxx 84 -1.951154 3 C dxz
87 1.898724 3 C dzz 118 -1.897526 5 H s
10 -1.883731 1 C s 83 1.729207 3 C dxy
86 -1.702972 3 C dyz 85 1.692478 3 C dyy
Vector 97 Occ=0.000000D+00 E= 2.682866D+00
MO Center= -3.4D-01, -3.7D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.219856 2 O s 14 3.485842 1 C s
43 -3.498198 2 O s 58 -2.248301 2 O dzz
56 -2.231674 2 O dyy 53 -2.122193 2 O dxx
10 1.325502 1 C s 35 -1.194683 2 O s
68 1.140737 3 C s 44 1.013657 2 O px
Vector 98 Occ=0.000000D+00 E= 2.778098D+00
MO Center= -1.1D+00, -2.2D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.638698 1 C s 118 -4.290192 5 H s
128 -3.696997 6 H s 138 -3.696817 7 H s
14 -3.069252 1 C s 39 -2.858423 2 O s
27 2.558569 1 C dyy 29 2.560350 1 C dzz
24 2.295112 1 C dxx 68 1.528371 3 C s
Vector 99 Occ=0.000000D+00 E= 2.793985D+00
MO Center= 1.2D+00, 6.5D-01, -7.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.018660 4 O s 101 -2.576335 4 O s
116 -2.541140 4 O dzz 114 -2.488694 4 O dyy
111 -2.328927 4 O dxx 93 -1.624859 4 O s
72 1.590970 3 C s 65 1.289902 3 C px
39 -1.151852 2 O s 67 -1.129149 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.836070D+00
MO Center= 2.6D-01, 5.2D-02, -5.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.997442 3 C dxy 128 0.957897 6 H s
138 -0.956921 7 H s 78 0.884244 3 C dxz
12 0.559982 1 C py 79 -0.528105 3 C dyy
81 0.528040 3 C dzz 13 0.496963 1 C pz
27 0.490538 1 C dyy 29 -0.490891 1 C dzz
Vector 101 Occ=0.000000D+00 E= 2.877742D+00
MO Center= -1.5D+00, -1.9D-01, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.878464 6 H s 138 -1.879416 7 H s
25 -0.905277 1 C dxy 19 0.886034 1 C dxy
8 0.854079 1 C py 12 0.839298 1 C py
26 -0.802147 1 C dxz 27 0.796424 1 C dyy
29 -0.796097 1 C dzz 20 0.785170 1 C dxz
Vector 102 Occ=0.000000D+00 E= 2.888653D+00
MO Center= -1.2D+00, -2.0D-01, 2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.745332 6 H s 138 2.744860 7 H s
97 2.367674 4 O s 6 -1.833458 1 C s
28 -1.301556 1 C dyz 27 -1.222320 1 C dyy
29 -1.065525 1 C dzz 10 -0.841077 1 C s
20 0.804155 1 C dxz 26 -0.745262 1 C dxz
Vector 103 Occ=0.000000D+00 E= 2.941831D+00
MO Center= -3.7D-01, -6.8D-02, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.217127 4 O s 118 -3.442962 5 H s
6 2.610931 1 C s 128 -2.263200 6 H s
138 -2.263442 7 H s 39 -1.811986 2 O s
29 1.662995 1 C dzz 27 1.537750 1 C dyy
43 -1.335091 2 O s 69 -1.313505 3 C px
Vector 104 Occ=0.000000D+00 E= 3.042755D+00
MO Center= -6.7D-01, -1.1D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.342275 4 O s 10 -3.647688 1 C s
40 -2.393007 2 O px 69 -2.184419 3 C px
6 2.161442 1 C s 11 -2.098844 1 C px
71 1.754947 3 C pz 7 -1.696349 1 C px
27 1.648645 1 C dyy 29 1.551051 1 C dzz
Vector 105 Occ=0.000000D+00 E= 3.077717D+00
MO Center= -2.0D-01, 1.3D-03, -1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.912924 1 C dxy 26 0.809552 1 C dxz
79 0.712868 3 C dyy 81 -0.712743 3 C dzz
19 -0.622520 1 C dxy 20 -0.552355 1 C dxz
8 -0.511339 1 C py 9 -0.453261 1 C pz
77 0.391496 3 C dxy 54 0.356710 2 O dxy
Vector 106 Occ=0.000000D+00 E= 3.104047D+00
MO Center= -9.4D-01, -2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.755038 4 O s 10 -1.445935 1 C s
28 -1.373025 1 C dyz 67 1.273720 3 C pz
69 -1.212750 3 C px 66 -1.128902 3 C py
65 -1.109898 3 C px 40 -1.090607 2 O px
22 1.025426 1 C dyz 98 -0.887973 4 O px
Vector 107 Occ=0.000000D+00 E= 3.139155D+00
MO Center= -3.2D-01, -4.9D-02, 5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.968134 3 C dxy 78 0.858388 3 C dxz
27 -0.797242 1 C dyy 29 0.796568 1 C dzz
128 -0.735488 6 H s 138 0.735734 7 H s
19 0.594106 1 C dxy 25 -0.570434 1 C dxy
20 0.526778 1 C dxz 12 -0.517316 1 C py
Vector 108 Occ=0.000000D+00 E= 3.225195D+00
MO Center= -5.6D-01, -2.1D-01, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.444733 2 O s 97 -7.014846 4 O s
69 3.291055 3 C px 71 -2.466802 3 C pz
10 -2.333009 1 C s 43 2.215712 2 O s
70 2.186292 3 C py 64 1.902056 3 C s
86 -1.631561 3 C dyz 56 -1.600255 2 O dyy
Vector 109 Occ=0.000000D+00 E= 3.294248D+00
MO Center= -1.0D+00, -1.9D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.466418 2 O s 97 -4.931525 4 O s
69 2.701410 3 C px 118 2.662162 5 H s
71 -2.263933 3 C pz 9 -2.192399 1 C pz
43 2.199896 2 O s 65 2.110459 3 C px
70 2.006367 3 C py 8 1.942773 1 C py
Vector 110 Occ=0.000000D+00 E= 3.319967D+00
MO Center= -1.6D+00, -2.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.330284 6 H s 138 -3.330800 7 H s
8 2.649844 1 C py 9 2.348915 1 C pz
12 1.964556 1 C py 13 1.741642 1 C pz
145 1.578332 7 H py 136 1.540031 6 H pz
27 1.427015 1 C dyy 29 -1.426787 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.364106D+00
MO Center= -4.6D-01, -1.6D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.285204 2 O s 97 -4.628906 4 O s
69 2.886524 3 C px 118 -2.533049 5 H s
71 -2.495378 3 C pz 70 2.211470 3 C py
65 2.011982 3 C px 101 -1.961666 4 O s
28 -1.947191 1 C dyz 42 -1.835874 2 O pz
Vector 112 Occ=0.000000D+00 E= 3.436834D+00
MO Center= -1.0D-01, -4.5D-02, 5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.059902 4 O s 68 -3.299852 3 C s
39 -2.508478 2 O s 40 -1.696092 2 O px
71 1.674593 3 C pz 101 1.547642 4 O s
70 -1.484024 3 C py 65 -1.467179 3 C px
14 1.419696 1 C s 84 1.348540 3 C dxz
Vector 113 Occ=0.000000D+00 E= 3.553258D+00
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.725668 7 H pz 132 0.701528 6 H py
122 -0.532661 5 H py 146 -0.521245 7 H pz
135 -0.502684 6 H py 123 -0.472268 5 H pz
125 0.389295 5 H py 126 0.345110 5 H pz
133 -0.244552 6 H pz 136 0.185912 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.616355D+00
MO Center= -2.3D-01, -8.6D-02, 9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.554591 2 O s 97 -2.671908 4 O s
84 1.988762 3 C dxz 83 -1.762595 3 C dxy
28 -1.595464 1 C dyz 40 1.533612 2 O px
69 1.368843 3 C px 71 -1.367598 3 C pz
65 1.333271 3 C px 68 -1.285968 3 C s
Vector 115 Occ=0.000000D+00 E= 3.687165D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.757786 6 H px 141 -0.757610 7 H px
134 -0.605090 6 H px 144 0.604976 7 H px
25 -0.563723 1 C dxy 19 0.540148 1 C dxy
26 -0.499657 1 C dxz 20 0.478847 1 C dxz
12 -0.475001 1 C py 13 -0.420732 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.789264D+00
MO Center= -1.5D+00, -1.9D-01, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.690290 3 C s 39 -3.350730 2 O s
43 -2.090859 2 O s 69 -1.658175 3 C px
84 -1.286628 3 C dxz 83 1.140230 3 C dxy
71 1.088357 3 C pz 70 -0.964476 3 C py
44 -0.925586 2 O px 28 0.872807 1 C dyz
Vector 117 Occ=0.000000D+00 E= 3.830829D+00
MO Center= -1.9D+00, -5.1D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.777937 1 C py 125 -0.714012 5 H py
122 0.701277 5 H py 13 0.688547 1 C pz
126 -0.633053 5 H pz 123 0.621997 5 H pz
25 -0.544265 1 C dxy 19 0.520519 1 C dxy
129 0.515980 6 H s 139 -0.516176 7 H s
Vector 118 Occ=0.000000D+00 E= 3.833919D+00
MO Center= -1.8D+00, -1.6D-02, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.073670 1 C dyz 10 0.953225 1 C s
143 0.796836 7 H pz 146 -0.796929 7 H pz
13 0.790700 1 C pz 132 -0.781820 6 H py
135 0.765342 6 H py 12 -0.699634 1 C py
68 -0.694128 3 C s 119 -0.569218 5 H s
Vector 119 Occ=0.000000D+00 E= 3.901072D+00
MO Center= -1.6D+00, -4.4D-01, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.804062 2 O s 68 -2.721623 3 C s
43 2.083719 2 O s 97 -1.912224 4 O s
10 -1.417355 1 C s 69 1.364042 3 C px
71 -1.318829 3 C pz 70 1.168807 3 C py
40 1.025385 2 O px 11 -0.990115 1 C px
Vector 120 Occ=0.000000D+00 E= 4.289310D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.061085 1 C s 14 1.821028 1 C s
27 1.736045 1 C dyy 29 1.732302 1 C dzz
97 -1.646288 4 O s 10 -1.251947 1 C s
118 -1.256787 5 H s 128 -1.104651 6 H s
138 -1.104714 7 H s 11 -1.000074 1 C px
Vector 121 Occ=0.000000D+00 E= 4.695931D+00
MO Center= 4.4D-01, -5.2D-02, 5.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.986760 2 O py 38 0.874463 2 O pz
41 -0.811899 2 O py 33 -0.777112 2 O py
42 -0.719538 2 O pz 95 0.692954 4 O py
34 -0.688674 2 O pz 96 0.614085 4 O pz
91 -0.550427 4 O py 92 -0.487781 4 O pz
Vector 122 Occ=0.000000D+00 E= 4.759046D+00
MO Center= 1.0D+00, 4.1D-01, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.783976 3 C s 39 -1.583636 2 O s
43 -1.450433 2 O s 69 -1.239782 3 C px
94 -1.161767 4 O px 90 0.906342 4 O px
98 0.666181 4 O px 14 0.657516 1 C s
42 0.615445 2 O pz 96 -0.601007 4 O pz
Vector 123 Occ=0.000000D+00 E= 4.760106D+00
MO Center= 9.8D-01, 3.3D-01, -3.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.966504 4 O py 96 0.857958 4 O pz
91 -0.771084 4 O py 92 -0.684465 4 O pz
37 -0.673270 2 O py 38 -0.595390 2 O pz
33 0.538254 2 O py 99 -0.482889 4 O py
34 0.476009 2 O pz 100 -0.428883 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.787872D+00
MO Center= -1.7D+00, -6.3D-02, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.182148 1 C py 9 1.047918 1 C pz
128 1.039686 6 H s 138 -1.039797 7 H s
142 0.881137 7 H py 133 0.846216 6 H pz
21 0.710493 1 C dyy 23 -0.710533 1 C dzz
129 -0.450419 6 H s 139 0.450502 7 H s
Vector 125 Occ=0.000000D+00 E= 4.831569D+00
MO Center= -1.7D+00, -4.6D-01, 5.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.509996 2 O s 118 -1.354355 5 H s
22 -1.224087 1 C dyz 9 1.208671 1 C pz
8 -1.071458 1 C py 28 -0.730002 1 C dyz
123 0.723850 5 H pz 122 -0.641780 5 H py
128 0.606937 6 H s 138 0.606785 7 H s
Vector 126 Occ=0.000000D+00 E= 4.858915D+00
MO Center= 2.0D-01, -1.7D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.865815 1 C s 39 1.817701 2 O s
97 -1.607396 4 O s 68 1.449357 3 C s
40 1.378207 2 O px 101 -1.366197 4 O s
69 1.196439 3 C px 71 -1.124440 3 C pz
36 -1.021086 2 O px 72 1.005171 3 C s
Vector 127 Occ=0.000000D+00 E= 5.718425D+00
MO Center= 4.5D-01, -4.3D-02, 4.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.804160 3 C px 67 -1.490190 3 C pz
36 1.391493 2 O px 68 1.337813 3 C s
66 1.320677 3 C py 64 -1.306354 3 C s
82 -1.240007 3 C dxx 84 1.031025 3 C dxz
38 -1.023374 2 O pz 83 -0.913797 3 C dxy
Vector 128 Occ=0.000000D+00 E= 6.254644D+00
MO Center= 1.2D+00, 4.2D-01, -4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.287950 3 C s 97 -5.666860 4 O s
84 -4.041411 3 C dxz 82 3.947730 3 C dxx
68 -3.758263 3 C s 83 3.581670 3 C dxy
87 3.477179 3 C dzz 86 -3.211904 3 C dyz
85 3.088349 3 C dyy 39 -2.835472 2 O s
Vector 129 Occ=0.000000D+00 E= 6.401783D+00
MO Center= 1.3D+00, 6.0D-01, -6.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.142474 4 O dxy 107 1.012238 4 O dxz
112 -0.563372 4 O dxy 108 -0.518466 4 O dyy
110 0.518605 4 O dzz 113 -0.499169 4 O dxz
50 0.299050 2 O dyy 52 -0.299064 2 O dzz
114 0.253530 4 O dyy 116 -0.253576 4 O dzz
Vector 130 Occ=0.000000D+00 E= 6.414448D+00
MO Center= 1.3D+00, 6.1D-01, -6.9D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.236143 4 O dyz 10 0.920830 1 C s
115 -0.694355 4 O dyz 105 -0.658987 4 O dxx
43 -0.587362 2 O s 107 -0.576367 4 O dxz
51 -0.559178 2 O dyz 106 0.510284 4 O dxy
108 0.404440 4 O dyy 86 0.396660 3 C dyz
Vector 131 Occ=0.000000D+00 E= 6.589158D+00
MO Center= 9.5D-02, -2.9D-01, 3.3D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.820243 2 O dyy 52 -0.822489 2 O dzz
48 -0.654148 2 O dxy 49 -0.562955 2 O dxz
58 0.515141 2 O dzz 56 -0.508909 2 O dyy
106 -0.481987 4 O dxy 128 0.481056 6 H s
138 -0.479130 7 H s 12 0.418911 1 C py
Vector 132 Occ=0.000000D+00 E= 6.589901D+00
MO Center= 1.3D-01, -2.7D-01, 3.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.702877 2 O dyz 39 1.151305 2 O s
57 -1.107286 2 O dyz 43 0.984345 2 O s
97 -0.704598 4 O s 69 0.634993 3 C px
49 -0.521413 2 O dxz 65 0.454250 3 C px
42 -0.446629 2 O pz 48 0.441038 2 O dxy
Vector 133 Occ=0.000000D+00 E= 6.656512D+00
MO Center= 7.0D-01, 1.4D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.993604 2 O dxy 49 0.880732 2 O dxz
54 -0.667777 2 O dxy 106 -0.610330 4 O dxy
55 -0.591924 2 O dxz 108 -0.572935 4 O dyy
110 0.572859 4 O dzz 107 -0.540934 4 O dxz
112 0.413522 4 O dxy 114 0.386920 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.833238D+00
MO Center= 1.4D+00, 6.5D-01, -7.3D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.798395 2 O s 82 -2.261178 3 C dxx
84 1.942226 3 C dxz 97 1.837641 4 O s
64 -1.731255 3 C s 83 -1.721351 3 C dxy
109 1.211268 4 O dyz 115 -1.116104 4 O dyz
100 0.963931 4 O pz 87 -0.899347 3 C dzz
Vector 135 Occ=0.000000D+00 E= 6.939577D+00
MO Center= 7.2D-01, 1.5D-01, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.928127 2 O dxy 83 -0.909683 3 C dxy
54 -0.870132 2 O dxy 49 0.822991 2 O dxz
84 -0.805914 3 C dxz 55 -0.771722 2 O dxz
85 -0.699556 3 C dyy 87 0.699384 3 C dzz
108 0.630839 4 O dyy 110 -0.630844 4 O dzz
Vector 136 Occ=0.000000D+00 E= 6.994789D+00
MO Center= 9.9D-01, 3.5D-01, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.576530 4 O s 43 -2.456305 2 O s
39 -2.443367 2 O s 69 -2.350579 3 C px
71 2.093001 3 C pz 70 -1.854915 3 C py
101 1.655718 4 O s 68 1.486681 3 C s
98 -1.354432 4 O px 40 -1.280046 2 O px
Vector 137 Occ=0.000000D+00 E= 7.057842D+00
MO Center= 1.7D-01, -2.6D-01, 2.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.530387 2 O s 68 2.391660 3 C s
40 1.650076 2 O px 87 -1.467203 3 C dzz
82 -1.430851 3 C dxx 85 -1.396591 3 C dyy
55 -1.292960 2 O dxz 49 1.216130 2 O dxz
101 -1.177134 4 O s 54 1.146155 2 O dxy
Vector 138 Occ=0.000000D+00 E= 7.194920D+00
MO Center= 1.4D-01, -2.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.621709 2 O s 64 -1.616025 3 C s
86 1.511651 3 C dyz 53 1.284630 2 O dxx
84 1.086712 3 C dxz 47 -1.066926 2 O dxx
6 -0.964433 1 C s 83 -0.963034 3 C dxy
87 -0.733213 3 C dzz 7 -0.592998 1 C px
Vector 139 Occ=0.000000D+00 E= 8.512578D+00
MO Center= -1.6D+00, -2.7D-01, 3.1D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.604584 1 C s 6 6.250015 1 C s
18 -3.136692 1 C dxx 21 -3.144834 1 C dyy
23 -3.144586 1 C dzz 29 -2.613307 1 C dzz
24 -2.596693 1 C dxx 27 -2.609514 1 C dyy
68 -2.011792 3 C s 2 -1.782977 1 C s
Vector 140 Occ=0.000000D+00 E= 8.637149D+00
MO Center= 7.8D-01, 1.2D-01, -1.3D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.484582 3 C s 64 4.558945 3 C s
82 -3.525375 3 C dxx 87 -3.463210 3 C dzz
85 -3.393212 3 C dyy 76 -3.047071 3 C dxx
81 -3.031096 3 C dzz 79 -3.014159 3 C dyy
43 -2.439034 2 O s 60 -1.693583 3 C s
Vector 141 Occ=0.000000D+00 E= 1.740485D+01
MO Center= 1.2D+00, 4.8D-01, -5.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.867920 4 O s 97 5.570211 4 O s
35 3.836083 2 O s 105 -2.934443 4 O dxx
108 -2.934041 4 O dyy 110 -2.931717 4 O dzz
114 -2.353768 4 O dyy 111 -2.341892 4 O dxx
116 -2.341959 4 O dzz 89 -1.760951 4 O s
Vector 142 Occ=0.000000D+00 E= 1.751210D+01
MO Center= 2.7D-01, -1.8D-01, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.804572 2 O s 35 6.607542 2 O s
97 -5.308780 4 O s 93 -3.316257 4 O s
50 -2.951341 2 O dyy 52 -2.952633 2 O dzz
47 -2.915942 2 O dxx 53 -2.628641 2 O dxx
56 -2.528275 2 O dyy 58 -2.521815 2 O dzz
Vector 143 Occ=0.000000D+00 E= 3.467699D+01
MO Center= -1.7D+00, -2.8D-01, 3.2D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.961300 1 C s 6 5.570660 1 C s
2 -4.498096 1 C s 24 -2.906999 1 C dxx
27 -2.788479 1 C dyy 29 -2.791318 1 C dzz
18 -2.750898 1 C dxx 21 -2.729729 1 C dyy
23 -2.729483 1 C dzz 1 2.536972 1 C s
Vector 144 Occ=0.000000D+00 E= 3.507856D+01
MO Center= 8.5D-01, 1.2D-01, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.208839 3 C s 64 5.001897 3 C s
60 -4.546028 3 C s 85 -3.371623 3 C dyy
87 -3.315828 3 C dzz 82 -3.199751 3 C dxx
43 -2.900024 2 O s 79 -2.767621 3 C dyy
81 -2.749809 3 C dzz 76 -2.714894 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.680671D+01
MO Center= 1.2D+00, 4.9D-01, -5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.544119 4 O s 93 4.731419 4 O s
89 -3.863981 4 O s 35 2.673355 2 O s
88 2.414153 4 O s 114 -2.155915 4 O dyy
111 -2.138070 4 O dxx 116 -2.145996 4 O dzz
105 -2.095602 4 O dxx 108 -2.094039 4 O dyy
Vector 146 Occ=0.000000D+00 E= 6.742325D+01
MO Center= 2.5D-01, -2.0D-01, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.900148 2 O s 97 -5.464280 4 O s
35 4.570586 2 O s 31 -3.908002 2 O s
53 -2.471443 2 O dxx 30 2.423810 2 O s
56 -2.358169 2 O dyy 58 -2.354364 2 O dzz
93 -2.181337 4 O s 50 -2.145789 2 O dyy
center of mass
--------------
x = 0.24605397 y = 0.06451881 z = -0.07279141
moments of inertia (a.u.)
------------------
115.050395387089 -93.395589723432 105.371387814187
-93.395589723432 374.048837514719 51.046157261710
105.371387814187 51.046157261710 361.694432244129
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.017413 -1.510588 -1.510588 2.003762
1 0 1 0 -0.170143 -0.655127 -0.655127 1.140111
1 0 0 1 0.191936 0.739207 0.739207 -1.286478
2 2 0 0 -7.152614 -91.389194 -91.389194 175.625774
2 1 1 0 1.022993 -24.529227 -24.529227 50.081447
2 1 0 1 -1.153894 27.674445 27.674445 -56.502783
2 0 2 0 -14.260723 -21.710281 -21.710281 29.159840
2 0 1 1 0.062031 13.063243 13.063243 -26.064455
2 0 0 2 -14.275893 -24.871841 -24.871841 35.467789
Line search:
step= 1.00 grad=-4.2D-03 hess= 1.0D-02 energy= -228.198751 mode=bracket
new step= 0.20 predicted energy= -228.205276
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.61100983 -0.28613470 0.32278030
2 O 8.0000 -0.05614204 -0.44173156 0.49846053
3 C 6.0000 0.74774668 0.16170032 -0.18241713
4 O 8.0000 1.53825866 0.70257168 -0.79271224
5 H 1.0000 -1.97844705 -0.96027207 1.08310993
6 H 1.0000 -1.81107620 -0.61364165 -0.68920907
7 H 1.0000 -1.81119828 0.75778056 0.52668414
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.2666687382
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.0345403825 0.9901814856 -1.1172998648
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 67.2
Time prior to 1st pass: 67.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.1834975332 -3.39D+02 3.48D-03 1.61D-01 67.9
d= 0,ls=0.0,diis 2 -228.2046466705 -2.11D-02 5.09D-04 6.46D-03 68.5
d= 0,ls=0.0,diis 3 -228.2026168757 2.03D-03 3.79D-04 2.98D-02 69.2
d= 0,ls=0.0,diis 4 -228.2052378012 -2.62D-03 4.52D-05 3.36D-04 69.9
d= 0,ls=0.0,diis 5 -228.2052686787 -3.09D-05 9.21D-06 5.57D-06 70.5
d= 0,ls=0.0,diis 6 -228.2052688995 -2.21D-07 4.04D-06 3.13D-06 71.1
Total DFT energy = -228.205268899490
One electron energy = -522.169341455617
Coulomb energy = 211.478663404102
Exchange-Corr. energy = -28.781259586183
Nuclear repulsion energy = 111.266668738207
Numeric. integr. density = 29.999997963149
Total iterative time = 3.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952266D+01
MO Center= -5.6D-02, -4.4D-01, 5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552711 2 O s 31 0.463252 2 O s
39 0.037658 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949754D+01
MO Center= 1.5D+00, 7.0D-01, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552646 4 O s 89 0.463417 4 O s
97 0.041977 4 O s
Vector 3 Occ=2.000000D+00 E=-1.065396D+01
MO Center= 7.5D-01, 1.6D-01, -1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565044 3 C s 60 0.453199 3 C s
68 0.092428 3 C s 64 0.030204 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050370D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565191 1 C s 2 0.453467 1 C s
10 0.060598 1 C s 6 0.031917 1 C s
Vector 5 Occ=2.000000D+00 E=-1.453578D+00
MO Center= 5.2D-01, 1.8D-02, -2.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.398625 2 O s 64 0.305290 3 C s
93 0.275522 4 O s 39 0.170585 2 O s
68 0.155286 3 C s 31 -0.133108 2 O s
60 -0.118482 3 C s 97 0.111308 4 O s
89 -0.095266 4 O s 30 -0.086788 2 O s
Vector 6 Occ=2.000000D+00 E=-1.417054D+00
MO Center= 8.4D-01, 2.4D-01, -2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408352 4 O s 35 -0.330480 2 O s
97 0.249264 4 O s 39 -0.207063 2 O s
89 -0.138729 4 O s 61 0.110298 3 C px
31 0.109348 2 O s 65 0.107236 3 C px
88 -0.090052 4 O s 63 -0.086320 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.023508D+00
MO Center= -9.1D-01, -3.3D-01, 3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388550 1 C s 36 -0.222395 2 O px
64 -0.216389 3 C s 32 -0.150702 2 O px
2 -0.137567 1 C s 10 0.135451 1 C s
40 -0.123229 2 O px 97 0.096359 4 O s
1 -0.091619 1 C s 39 0.078570 2 O s
Vector 8 Occ=2.000000D+00 E=-8.548135D-01
MO Center= -6.0D-01, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.324119 3 C s 39 -0.286608 2 O s
35 -0.269954 2 O s 6 0.255856 1 C s
97 -0.198240 4 O s 38 -0.146504 2 O pz
93 -0.145554 4 O s 37 0.129836 2 O py
36 0.125209 2 O px 10 0.111090 1 C s
Vector 9 Occ=2.000000D+00 E=-8.012379D-01
MO Center= 3.9D-01, 1.1D-02, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.206270 2 O py 38 0.182813 2 O pz
66 0.180525 3 C py 41 0.162825 2 O py
67 0.159990 3 C pz 95 0.150710 4 O py
42 0.144308 2 O pz 33 0.138973 2 O py
96 0.133578 4 O pz 62 0.127908 3 C py
Vector 10 Occ=2.000000D+00 E=-7.993361D-01
MO Center= 1.8D-01, -1.9D-02, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.199486 2 O px 94 0.191510 4 O px
40 0.151827 2 O px 6 0.148501 1 C s
65 0.135588 3 C px 67 0.134545 3 C pz
90 0.132486 4 O px 32 0.131472 2 O px
98 0.131065 4 O px 66 -0.119246 3 C py
Vector 11 Occ=2.000000D+00 E=-7.985788D-01
MO Center= 1.4D+00, 6.1D-01, -6.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.327401 4 O s 93 0.304826 4 O s
64 -0.203861 3 C s 96 -0.202380 4 O pz
94 0.182572 4 O px 95 0.179365 4 O py
65 -0.171733 3 C px 92 -0.146246 4 O pz
90 0.135905 4 O px 91 0.129614 4 O py
Vector 12 Occ=2.000000D+00 E=-7.064972D-01
MO Center= -4.9D-01, 1.0D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.182773 4 O py 8 0.181022 1 C py
96 -0.161976 4 O pz 9 0.160432 1 C pz
128 -0.154085 6 H s 138 0.154114 7 H s
99 -0.132230 4 O py 4 0.129404 1 C py
91 -0.124166 4 O py 100 -0.117183 4 O pz
Vector 13 Occ=2.000000D+00 E=-6.960090D-01
MO Center= -2.1D-01, -3.4D-02, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.191278 4 O px 118 -0.175183 5 H s
96 0.147686 4 O pz 9 -0.145298 1 C pz
98 0.137326 4 O px 95 -0.130879 4 O py
90 0.130099 4 O px 8 0.128778 1 C py
117 -0.127993 5 H s 36 -0.124169 2 O px
Vector 14 Occ=2.000000D+00 E=-6.570756D-01
MO Center= -6.7D-01, -2.2D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.177034 5 H s 9 0.173203 1 C pz
38 -0.164303 2 O pz 8 -0.153484 1 C py
94 0.148614 4 O px 37 0.145572 2 O py
39 -0.138030 2 O s 5 0.126720 1 C pz
42 -0.122436 2 O pz 36 -0.118924 2 O px
Vector 15 Occ=2.000000D+00 E=-6.349504D-01
MO Center= -2.0D-01, -1.5D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.227470 2 O py 38 0.201571 2 O pz
41 0.186532 2 O py 95 -0.181250 4 O py
42 0.165297 2 O pz 96 -0.160614 4 O pz
33 0.154322 2 O py 128 0.138253 6 H s
138 -0.138303 7 H s 34 0.136751 2 O pz
Vector 16 Occ=0.000000D+00 E=-3.007390D-01
MO Center= 1.7D-01, 5.4D-02, -6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.338806 3 C px 11 0.294136 1 C px
7 0.256265 1 C px 39 -0.255626 2 O s
65 0.247967 3 C px 10 0.206527 1 C s
67 0.205889 3 C pz 71 0.205208 3 C pz
6 0.188081 1 C s 98 -0.185953 4 O px
Vector 17 Occ=0.000000D+00 E=-2.544512D-01
MO Center= 7.3D-01, 2.0D-01, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.450081 3 C py 71 0.398830 3 C pz
66 0.325647 3 C py 67 0.288564 3 C pz
99 -0.247148 4 O py 100 -0.219014 4 O pz
41 -0.214839 2 O py 95 -0.205087 4 O py
62 0.202560 3 C py 42 -0.190332 2 O pz
Vector 18 Occ=0.000000D+00 E=-2.512705D-01
MO Center= -2.0D-02, 1.2D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.466885 2 O s 68 -0.423670 3 C s
72 -0.409839 3 C s 11 -0.295336 1 C px
97 0.264510 4 O s 35 0.227409 2 O s
15 -0.195241 1 C px 69 0.171217 3 C px
98 -0.170285 4 O px 120 -0.170078 5 H s
Vector 19 Occ=0.000000D+00 E=-1.667268D-01
MO Center= -1.1D+00, -9.5D-03, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.242721 1 C s 72 -0.883604 3 C s
10 0.864978 1 C s 130 -0.568380 6 H s
140 -0.568416 7 H s 11 0.417306 1 C px
15 0.354197 1 C px 43 -0.317493 2 O s
40 0.295449 2 O px 39 -0.291426 2 O s
Vector 20 Occ=0.000000D+00 E=-1.426360D-01
MO Center= -7.8D-01, -3.9D-01, 4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.271674 1 C s 72 1.119433 3 C s
10 0.763321 1 C s 68 0.713857 3 C s
120 -0.687059 5 H s 130 -0.654909 6 H s
140 -0.655093 7 H s 129 -0.424746 6 H s
139 -0.424847 7 H s 15 -0.414568 1 C px
Vector 21 Occ=0.000000D+00 E=-1.220027D-01
MO Center= -1.0D+00, 2.4D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.467213 6 H s 140 -1.466887 7 H s
74 -0.309959 3 C py 129 0.290413 6 H s
139 -0.290244 7 H s 16 0.285137 1 C py
75 -0.274966 3 C pz 17 0.252853 1 C pz
12 0.180045 1 C py 13 0.159687 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.184274D-01
MO Center= -8.7D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.408982 5 H s 130 -0.765749 6 H s
140 -0.766086 7 H s 75 0.454245 3 C pz
68 0.439552 3 C s 43 -0.409365 2 O s
74 -0.402804 3 C py 72 0.341908 3 C s
14 0.256196 1 C s 129 -0.211480 6 H s
Vector 23 Occ=0.000000D+00 E=-9.767088D-02
MO Center= -1.3D+00, -2.5D-01, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.115328 5 H s 17 -1.695526 1 C pz
130 -1.564563 6 H s 140 -1.565415 7 H s
16 1.503727 1 C py 119 1.294477 5 H s
10 0.970113 1 C s 129 -0.773031 6 H s
139 -0.773477 7 H s 14 0.709504 1 C s
Vector 24 Occ=0.000000D+00 E=-8.097051D-02
MO Center= -9.1D-01, -2.0D-01, 2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.017401 6 H s 140 -3.016617 7 H s
16 1.689605 1 C py 17 1.498661 1 C pz
129 1.322671 6 H s 139 -1.322198 7 H s
74 0.589158 3 C py 75 0.522651 3 C pz
12 0.500438 1 C py 13 0.443910 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.803436D-02
MO Center= 3.7D-01, 7.9D-01, -8.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.199673 4 O s 15 -1.064435 1 C px
73 -1.032351 3 C px 75 1.002312 3 C pz
74 -0.891143 3 C py 39 -0.766863 2 O s
17 -0.712782 1 C pz 16 0.636359 1 C py
130 -0.574057 6 H s 140 -0.576289 7 H s
Vector 26 Occ=0.000000D+00 E=-6.743431D-02
MO Center= -7.8D-01, -4.2D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.623018 1 C py 17 1.441374 1 C pz
130 0.910167 6 H s 140 -0.908107 7 H s
129 0.891354 6 H s 139 -0.890445 7 H s
74 -0.866241 3 C py 75 -0.771192 3 C pz
12 0.279939 1 C py 13 0.248408 1 C pz
Vector 27 Occ=0.000000D+00 E=-5.964305D-02
MO Center= -2.3D-02, -9.5D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.838769 1 C pz 120 -1.744489 5 H s
16 -1.630535 1 C py 73 -1.630364 3 C px
43 1.597847 2 O s 68 -1.532890 3 C s
72 1.462394 3 C s 15 -1.190083 1 C px
14 -1.006170 1 C s 10 -0.770071 1 C s
Vector 28 Occ=0.000000D+00 E=-5.304988D-02
MO Center= -6.5D-01, -1.5D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.680618 2 O s 14 -1.683482 1 C s
73 1.337065 3 C px 130 1.122819 6 H s
140 1.123369 7 H s 101 -0.991940 4 O s
15 -0.961992 1 C px 17 0.806673 1 C pz
16 -0.715775 1 C py 68 -0.639616 3 C s
Vector 29 Occ=0.000000D+00 E=-2.431587D-02
MO Center= -1.2D+00, 1.4D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.370205 1 C s 72 -5.214392 3 C s
73 2.683080 3 C px 130 -2.612913 6 H s
140 -2.612703 7 H s 15 2.027804 1 C px
10 -1.669863 1 C s 68 -1.029023 3 C s
17 -0.992738 1 C pz 16 0.880085 1 C py
Vector 30 Occ=0.000000D+00 E=-6.654990D-03
MO Center= -1.0D+00, -8.0D-01, 9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.484244 3 C s 120 -3.809946 5 H s
15 -2.668871 1 C px 73 -1.987244 3 C px
10 -1.646578 1 C s 68 -1.459125 3 C s
17 1.154520 1 C pz 16 -1.022792 1 C py
119 0.891318 5 H s 14 0.855572 1 C s
Vector 31 Occ=0.000000D+00 E= 5.633770D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.096196 6 H s 140 -5.096278 7 H s
16 1.897913 1 C py 17 1.682274 1 C pz
129 -1.414512 6 H s 139 1.414026 7 H s
12 -0.969221 1 C py 13 -0.859295 1 C pz
128 -0.391461 6 H s 138 0.391460 7 H s
Vector 32 Occ=0.000000D+00 E= 1.177067D-02
MO Center= -1.8D+00, -1.0D+00, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.234935 5 H s 14 -3.854724 1 C s
130 -2.495303 6 H s 140 -2.496101 7 H s
72 2.160712 3 C s 17 -1.963512 1 C pz
16 1.741313 1 C py 68 -1.639919 3 C s
10 -1.596081 1 C s 129 1.005957 6 H s
Vector 33 Occ=0.000000D+00 E= 1.535423D-02
MO Center= -6.5D-01, -3.2D-02, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.017246 3 C s 72 4.993108 3 C s
14 4.947871 1 C s 43 -3.442961 2 O s
130 -2.697737 6 H s 140 -2.696891 7 H s
10 2.306527 1 C s 15 -2.194894 1 C px
119 -2.061599 5 H s 73 -1.865998 3 C px
Vector 34 Occ=0.000000D+00 E= 4.993319D-02
MO Center= 3.1D-01, 1.1D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.025748 6 H s 140 -3.024675 7 H s
16 1.953757 1 C py 17 1.732886 1 C pz
45 -1.268317 2 O py 46 -1.124114 2 O pz
103 0.926822 4 O py 104 0.822248 4 O pz
12 0.297660 1 C py 13 0.263919 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.416183D-02
MO Center= -4.4D-01, 1.1D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.255392 1 C s 72 -5.839915 3 C s
43 4.031390 2 O s 129 -3.398756 6 H s
139 -3.399474 7 H s 68 -3.166518 3 C s
10 2.651832 1 C s 15 2.325505 1 C px
46 -2.214758 2 O pz 45 1.963057 2 O py
Vector 36 Occ=0.000000D+00 E= 8.690560D-02
MO Center= 1.1D-01, 5.1D-02, -5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.613143 1 C s 72 -5.330057 3 C s
101 4.587830 4 O s 43 -4.463869 2 O s
10 4.209072 1 C s 68 -3.912903 3 C s
119 -2.874277 5 H s 120 -2.650863 5 H s
73 2.244903 3 C px 102 -2.236391 4 O px
Vector 37 Occ=0.000000D+00 E= 1.005603D-01
MO Center= -2.1D-01, -7.3D-01, 8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.763249 1 C s 72 -7.513427 3 C s
10 6.225022 1 C s 44 6.199708 2 O px
68 -5.038756 3 C s 15 3.004916 1 C px
73 1.775905 3 C px 11 1.535809 1 C px
6 -1.525012 1 C s 101 1.288892 4 O s
Vector 38 Occ=0.000000D+00 E= 1.055748D-01
MO Center= 1.2D+00, -4.2D-01, 4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.203469 2 O s 14 4.055811 1 C s
68 2.818515 3 C s 73 1.916219 3 C px
75 1.389955 3 C pz 74 -1.234050 3 C py
15 1.182467 1 C px 104 -1.181866 4 O pz
102 -1.153495 4 O px 120 -1.130772 5 H s
Vector 39 Occ=0.000000D+00 E= 1.090892D-01
MO Center= 7.5D-01, 3.4D-02, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.734015 6 H s 140 -2.734366 7 H s
74 1.991293 3 C py 75 1.766178 3 C pz
45 -1.729189 2 O py 46 -1.534530 2 O pz
103 -1.474741 4 O py 16 1.399096 1 C py
104 -1.308537 4 O pz 17 1.240227 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.343688D-01
MO Center= 1.4D+00, 1.0D+00, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.556010 4 O s 14 -5.337649 1 C s
68 -3.306516 3 C s 10 -2.206945 1 C s
75 2.028145 3 C pz 72 -1.913351 3 C s
73 -1.816303 3 C px 74 -1.797490 3 C py
44 -1.465987 2 O px 69 -1.333583 3 C px
Vector 41 Occ=0.000000D+00 E= 1.419595D-01
MO Center= 7.3D-01, 9.0D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.683731 2 O s 72 -10.300293 3 C s
68 -7.886852 3 C s 73 6.157172 3 C px
102 -2.786156 4 O px 15 2.414735 1 C px
14 2.230696 1 C s 120 1.705278 5 H s
46 -1.552110 2 O pz 69 1.424921 3 C px
Vector 42 Occ=0.000000D+00 E= 2.035747D-01
MO Center= -1.0D+00, -2.4D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.523690 6 H s 139 -1.523508 7 H s
128 -0.978940 6 H s 138 0.978789 7 H s
16 0.932543 1 C py 17 0.826807 1 C pz
12 -0.672650 1 C py 74 -0.624257 3 C py
13 -0.596456 1 C pz 75 -0.553067 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.259167D-01
MO Center= -1.6D+00, 7.8D-02, -8.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.662601 3 C s 14 3.340182 1 C s
119 2.589623 5 H s 17 -2.567587 1 C pz
16 2.277998 1 C py 72 -2.278608 3 C s
120 2.235221 5 H s 39 1.876177 2 O s
129 -1.805304 6 H s 139 -1.806480 7 H s
Vector 44 Occ=0.000000D+00 E= 2.540758D-01
MO Center= -1.2D+00, -2.3D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.765860 6 H s 140 -1.763963 7 H s
16 1.722331 1 C py 17 1.529157 1 C pz
129 1.092582 6 H s 139 -1.091642 7 H s
45 -0.607921 2 O py 46 -0.539730 2 O pz
70 0.541456 3 C py 83 -0.516788 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.845616D-01
MO Center= -9.3D-01, 3.8D-02, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.553108 1 C s 43 -4.679797 2 O s
14 4.091638 1 C s 6 -3.106268 1 C s
72 2.768748 3 C s 11 2.650511 1 C px
129 -2.135189 6 H s 139 -2.135640 7 H s
68 2.098115 3 C s 27 -1.697587 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.177710D-01
MO Center= -1.1D+00, -2.6D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.026870 1 C s 68 -8.572645 3 C s
10 7.025227 1 C s 72 -3.341693 3 C s
69 3.164650 3 C px 129 -3.146583 6 H s
139 -3.145675 7 H s 43 2.782868 2 O s
64 2.741671 3 C s 120 -2.749224 5 H s
Vector 47 Occ=0.000000D+00 E= 3.347669D-01
MO Center= -2.2D+00, -1.7D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.801152 1 C s 6 -4.969946 1 C s
24 -2.883665 1 C dxx 14 -2.610618 1 C s
129 -2.570299 6 H s 139 -2.569754 7 H s
29 -2.510395 1 C dzz 27 -2.490505 1 C dyy
119 -1.706274 5 H s 11 -1.583217 1 C px
Vector 48 Occ=0.000000D+00 E= 3.413257D-01
MO Center= -3.5D-01, 7.4D-02, -8.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.481699 6 H s 140 -2.479651 7 H s
12 -1.823324 1 C py 129 -1.748941 6 H s
139 1.750834 7 H s 13 -1.617604 1 C pz
16 1.251825 1 C py 70 1.216016 3 C py
17 1.110496 1 C pz 71 1.077071 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.518535D-01
MO Center= -1.8D+00, -6.0D-01, 6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.858746 1 C s 119 -4.947764 5 H s
10 4.464073 1 C s 43 -3.835191 2 O s
13 2.518702 1 C pz 130 -2.523665 6 H s
140 -2.527176 7 H s 120 2.267236 5 H s
12 -2.236080 1 C py 97 1.516529 4 O s
Vector 50 Occ=0.000000D+00 E= 3.682622D-01
MO Center= -7.7D-01, 7.8D-02, -8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.459320 1 C py 129 2.341884 6 H s
139 -2.342383 7 H s 13 2.182420 1 C pz
130 -1.979114 6 H s 140 1.977020 7 H s
70 1.353118 3 C py 71 1.199719 3 C pz
128 0.889828 6 H s 138 -0.889072 7 H s
Vector 51 Occ=0.000000D+00 E= 3.889527D-01
MO Center= -4.4D-01, -1.2D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.902056 3 C s 14 8.368840 1 C s
43 -7.097789 2 O s 64 -4.975824 3 C s
101 -4.288011 4 O s 82 -2.841331 3 C dxx
87 -2.461418 3 C dzz 85 -2.400730 3 C dyy
120 -2.076459 5 H s 129 -2.032004 6 H s
Vector 52 Occ=0.000000D+00 E= 4.233500D-01
MO Center= 8.6D-01, 2.8D-01, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.407761 3 C s 101 -10.378800 4 O s
14 -6.951648 1 C s 72 6.039893 3 C s
69 4.899901 3 C px 64 -4.823762 3 C s
97 -4.517120 4 O s 71 -3.461679 3 C pz
102 3.178135 4 O px 70 3.067655 3 C py
Vector 53 Occ=0.000000D+00 E= 4.380484D-01
MO Center= 3.8D-01, -2.6D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.658278 3 C s 43 -9.660828 2 O s
72 5.329786 3 C s 44 -5.208689 2 O px
71 4.836620 3 C pz 70 -4.286357 3 C py
14 -4.196101 1 C s 10 -3.376186 1 C s
69 -3.330530 3 C px 39 -3.251832 2 O s
Vector 54 Occ=0.000000D+00 E= 4.621086D-01
MO Center= -3.1D-01, -6.9D-03, 7.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.886427 1 C py 45 -0.803258 2 O py
13 0.785264 1 C pz 46 -0.712288 2 O pz
83 0.670605 3 C dxy 84 0.594756 3 C dxz
129 0.501315 6 H s 139 -0.501852 7 H s
85 -0.402684 3 C dyy 87 0.402471 3 C dzz
Vector 55 Occ=0.000000D+00 E= 5.022888D-01
MO Center= -1.3D-01, -2.5D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.587338 1 C s 43 -7.684585 2 O s
6 -4.295969 1 C s 44 3.860914 2 O px
11 3.334467 1 C px 27 -2.295924 1 C dyy
29 -2.284752 1 C dzz 24 -2.094857 1 C dxx
69 -1.855127 3 C px 39 -1.628449 2 O s
Vector 56 Occ=0.000000D+00 E= 5.401456D-01
MO Center= -1.8D-01, -1.5D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.528353 2 O s 69 4.510533 3 C px
39 4.433490 2 O s 68 -3.237133 3 C s
101 -2.940841 4 O s 14 -2.780190 1 C s
71 -2.563830 3 C pz 70 2.272532 3 C py
10 -1.627870 1 C s 119 1.247050 5 H s
Vector 57 Occ=0.000000D+00 E= 5.744663D-01
MO Center= 6.1D-01, 1.7D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.232981 2 O s 68 -6.177225 3 C s
69 5.544181 3 C px 101 -4.785812 4 O s
71 -4.339831 3 C pz 97 -3.916231 4 O s
70 3.846212 3 C py 39 3.565297 2 O s
10 2.519829 1 C s 14 -2.193925 1 C s
Vector 58 Occ=0.000000D+00 E= 6.105069D-01
MO Center= -1.8D+00, -2.4D-01, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.744426 7 H pz 135 0.720453 6 H py
125 -0.505482 5 H py 126 -0.448107 5 H pz
136 -0.243481 6 H pz 145 -0.155439 7 H py
83 -0.101521 3 C dxy 84 -0.089765 3 C dxz
27 0.076544 1 C dyy 29 -0.076422 1 C dzz
Vector 59 Occ=0.000000D+00 E= 6.535325D-01
MO Center= 1.8D-01, 4.0D-02, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.091719 3 C dxy 84 0.966541 3 C dxz
85 0.871072 3 C dyy 87 -0.870261 3 C dzz
128 -0.761122 6 H s 138 0.760826 7 H s
99 -0.649177 4 O py 25 0.575530 1 C dxy
100 -0.575871 4 O pz 27 -0.533566 1 C dyy
Vector 60 Occ=0.000000D+00 E= 6.593430D-01
MO Center= 1.8D-01, -8.2D-02, 9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.018400 4 O s 14 -4.189594 1 C s
64 -4.147143 3 C s 82 -3.612160 3 C dxx
43 -3.233137 2 O s 39 2.975542 2 O s
72 2.674640 3 C s 84 2.546345 3 C dxz
101 2.439985 4 O s 83 -2.256645 3 C dxy
Vector 61 Occ=0.000000D+00 E= 7.510703D-01
MO Center= -7.6D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.400667 1 C py 13 1.241568 1 C pz
128 0.967026 6 H s 138 -0.967027 7 H s
45 -0.758385 2 O py 41 0.696648 2 O py
46 -0.672179 2 O pz 42 0.617835 2 O pz
99 -0.581865 4 O py 100 -0.516127 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.768253D-01
MO Center= -4.9D-01, -1.1D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.816182 3 C s 39 -5.495763 2 O s
43 -3.179458 2 O s 10 2.711728 1 C s
97 -1.983633 4 O s 86 -1.673615 3 C dyz
98 1.648668 4 O px 84 -1.593301 3 C dxz
83 1.411311 3 C dxy 42 1.211514 2 O pz
Vector 63 Occ=0.000000D+00 E= 7.906374D-01
MO Center= 3.1D-01, -1.7D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.597592 2 O s 43 -6.331176 2 O s
97 5.147202 4 O s 72 3.322434 3 C s
101 -3.289743 4 O s 68 3.201815 3 C s
14 2.936791 1 C s 35 -2.054269 2 O s
64 -1.854974 3 C s 93 -1.556396 4 O s
Vector 64 Occ=0.000000D+00 E= 8.191040D-01
MO Center= 6.8D-01, 4.3D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.483664 4 O py 100 1.315200 4 O pz
103 -1.050355 4 O py 12 0.959036 1 C py
104 -0.930865 4 O pz 13 0.848990 1 C pz
25 0.741058 1 C dxy 26 0.657707 1 C dxz
41 -0.631535 2 O py 74 0.616903 3 C py
Vector 65 Occ=0.000000D+00 E= 8.243890D-01
MO Center= -7.8D-01, -1.3D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.624548 1 C s 72 -2.576451 3 C s
118 2.012150 5 H s 44 2.000285 2 O px
101 -1.926124 4 O s 40 -1.855066 2 O px
73 1.708984 3 C px 64 1.355159 3 C s
98 1.266253 4 O px 15 1.208955 1 C px
Vector 66 Occ=0.000000D+00 E= 8.514668D-01
MO Center= 7.6D-01, 4.0D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.787409 2 O s 101 -3.676461 4 O s
98 2.686167 4 O px 64 2.379841 3 C s
69 2.218046 3 C px 73 1.907082 3 C px
39 -1.673907 2 O s 97 -1.667656 4 O s
87 1.490461 3 C dzz 85 1.368592 3 C dyy
Vector 67 Occ=0.000000D+00 E= 8.603986D-01
MO Center= 8.2D-01, 5.4D-01, -6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.414829 3 C s 68 2.800197 3 C s
101 -2.762260 4 O s 39 -2.199695 2 O s
10 2.145967 1 C s 40 1.761681 2 O px
14 -1.746577 1 C s 100 -1.355264 4 O pz
97 1.328389 4 O s 102 1.326473 4 O px
Vector 68 Occ=0.000000D+00 E= 8.753492D-01
MO Center= -7.6D-01, -2.9D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.876026 6 H s 138 -1.875472 7 H s
12 1.689642 1 C py 130 -1.644169 6 H s
140 1.644122 7 H s 13 1.497695 1 C pz
16 -1.239712 1 C py 17 -1.099696 1 C pz
27 0.954970 1 C dyy 29 -0.955862 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.862619D-01
MO Center= -4.5D-01, -2.0D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.343683 3 C s 10 -5.098318 1 C s
14 -2.903955 1 C s 40 -2.838744 2 O px
11 -1.734898 1 C px 129 1.483281 6 H s
139 1.483822 7 H s 46 1.344643 2 O pz
43 -1.310398 2 O s 72 1.287316 3 C s
Vector 70 Occ=0.000000D+00 E= 9.030576D-01
MO Center= -4.4D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.894814 4 O s 68 -4.561534 3 C s
43 3.461552 2 O s 118 -2.480197 5 H s
13 2.190095 1 C pz 72 -2.127918 3 C s
12 -1.941995 1 C py 28 -1.842658 1 C dyz
42 -1.810630 2 O pz 41 1.605164 2 O py
Vector 71 Occ=0.000000D+00 E= 9.469051D-01
MO Center= -2.2D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.509553 1 C dxy 41 -1.347068 2 O py
26 1.338457 1 C dxz 42 -1.194729 2 O pz
45 0.838623 2 O py 130 -0.781843 6 H s
140 0.781953 7 H s 46 0.743132 2 O pz
128 -0.705529 6 H s 138 0.705154 7 H s
Vector 72 Occ=0.000000D+00 E= 9.798128D-01
MO Center= -1.7D+00, -2.3D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.238260 1 C s 14 6.383438 1 C s
11 4.426458 1 C px 97 -3.496546 4 O s
43 -2.960903 2 O s 119 -2.019153 5 H s
44 1.969740 2 O px 40 1.939645 2 O px
6 -1.854968 1 C s 71 -1.774874 3 C pz
Vector 73 Occ=0.000000D+00 E= 1.079912D+00
MO Center= -5.2D-01, -1.7D-01, 1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.508038 3 C s 97 4.705659 4 O s
39 -4.158491 2 O s 69 -3.812538 3 C px
43 -3.720209 2 O s 64 -3.561975 3 C s
40 2.615032 2 O px 87 -2.563968 3 C dzz
85 -2.389474 3 C dyy 10 -2.194694 1 C s
Vector 74 Occ=0.000000D+00 E= 1.090894D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.684231 1 C dyy 29 -1.683060 1 C dzz
125 1.312225 5 H py 126 1.163865 5 H pz
12 -1.110182 1 C py 129 -1.075324 6 H s
139 1.077437 7 H s 25 1.006521 1 C dxy
13 -0.981412 1 C pz 26 0.893496 1 C dxz
Vector 75 Occ=0.000000D+00 E= 1.128416D+00
MO Center= -1.4D+00, -1.3D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.774451 4 O s 43 -3.812947 2 O s
69 -3.807438 3 C px 28 -3.744179 1 C dyz
39 -3.093765 2 O s 71 2.979660 3 C pz
101 2.788167 4 O s 70 -2.640891 3 C py
118 -1.356536 5 H s 64 -1.302987 3 C s
Vector 76 Occ=0.000000D+00 E= 1.186000D+00
MO Center= 5.4D-01, 2.7D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.173904 3 C s 39 12.988244 2 O s
101 -9.619584 4 O s 97 -9.515452 4 O s
69 8.347641 3 C px 71 -6.923293 3 C pz
70 6.136057 3 C py 64 -6.009679 3 C s
87 -4.439930 3 C dzz 82 -4.347054 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.190404D+00
MO Center= -1.8D+00, -2.5D-02, 2.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.419680 6 H s 138 -3.421155 7 H s
12 3.036960 1 C py 13 2.691169 1 C pz
129 2.307165 6 H s 139 -2.306332 7 H s
145 2.141661 7 H py 136 2.083732 6 H pz
8 1.661150 1 C py 130 -1.508015 6 H s
Vector 78 Occ=0.000000D+00 E= 1.203416D+00
MO Center= -1.5D+00, -3.6D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.902800 5 H s 10 3.802329 1 C s
13 -2.405684 1 C pz 97 2.369241 4 O s
28 2.252364 1 C dyz 119 2.262950 5 H s
12 2.133342 1 C py 126 -1.858324 5 H pz
125 1.647703 5 H py 68 -1.602238 3 C s
Vector 79 Occ=0.000000D+00 E= 1.241203D+00
MO Center= -1.4D+00, -3.6D-01, 4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.893273 1 C s 6 -7.971043 1 C s
43 -7.168257 2 O s 27 -6.461223 1 C dyy
29 -6.417103 1 C dzz 68 6.361653 3 C s
24 -5.288345 1 C dxx 97 4.813491 4 O s
39 -2.966888 2 O s 69 -2.916257 3 C px
Vector 80 Occ=0.000000D+00 E= 1.263946D+00
MO Center= 1.6D-01, -5.9D-02, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.918656 3 C s 97 11.210175 4 O s
43 -10.660915 2 O s 64 -7.971783 3 C s
69 -6.949725 3 C px 39 -6.427026 2 O s
71 5.749070 3 C pz 82 -5.739619 3 C dxx
87 -5.597566 3 C dzz 85 -5.565712 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.294215D+00
MO Center= 1.1D+00, 5.2D-01, -5.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.899898 4 O dxy 113 0.797402 4 O dxz
25 -0.688102 1 C dxy 12 -0.618077 1 C py
26 -0.609925 1 C dxz 128 -0.597662 6 H s
138 0.596906 7 H s 114 -0.589261 4 O dyy
116 0.589103 4 O dzz 13 -0.547627 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.340554D+00
MO Center= 1.1D+00, 5.4D-01, -6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.615331 2 O s 14 -2.260022 1 C s
10 -2.048733 1 C s 43 1.512181 2 O s
11 -1.433308 1 C px 115 1.240904 4 O dyz
40 -0.904646 2 O px 24 -0.891971 1 C dxx
64 -0.797881 3 C s 68 0.746943 3 C s
Vector 83 Occ=0.000000D+00 E= 1.353225D+00
MO Center= -1.7D+00, -2.8D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.432346 1 C s 27 4.480239 1 C dyy
29 4.433537 1 C dzz 14 4.205833 1 C s
10 -3.958101 1 C s 128 -3.644973 6 H s
138 -3.645595 7 H s 11 -3.335735 1 C px
118 -3.307763 5 H s 145 2.435178 7 H py
Vector 84 Occ=0.000000D+00 E= 1.544865D+00
MO Center= -1.6D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.331799 1 C dxy 26 1.179513 1 C dxz
41 -0.811345 2 O py 12 0.770317 1 C py
42 -0.718532 2 O pz 56 -0.720785 2 O dyy
58 0.720957 2 O dzz 54 0.708882 2 O dxy
13 0.683305 1 C pz 55 0.627504 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.561121D+00
MO Center= -1.3D-01, -2.1D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.804674 3 C s 10 1.701001 1 C s
6 -1.680890 1 C s 39 1.641148 2 O s
24 -1.598434 1 C dxx 57 -1.570346 2 O dyz
64 -1.576741 3 C s 40 -1.327784 2 O px
82 -1.275128 3 C dxx 97 1.139076 4 O s
Vector 86 Occ=0.000000D+00 E= 1.647020D+00
MO Center= 3.3D-01, -6.6D-02, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.223148 2 O dxy 55 1.084143 2 O dxz
25 0.992304 1 C dxy 26 0.879512 1 C dxz
128 -0.505462 6 H s 138 0.505200 7 H s
114 -0.478758 4 O dyy 116 0.478702 4 O dzz
112 -0.439995 4 O dxy 113 -0.389902 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.742106D+00
MO Center= -8.2D-02, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.012648 2 O s 43 2.078734 2 O s
40 -1.592707 2 O px 11 -1.528811 1 C px
24 -1.379449 1 C dxx 68 -1.371759 3 C s
6 -1.331464 1 C s 14 -1.270022 1 C s
97 -1.036416 4 O s 35 -0.995646 2 O s
Vector 88 Occ=0.000000D+00 E= 2.041751D+00
MO Center= 5.7D-01, 7.3D-02, -8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.551570 2 O s 97 10.341650 4 O s
84 8.867314 3 C dxz 64 -8.390118 3 C s
83 -7.858843 3 C dxy 82 -7.233233 3 C dxx
86 6.210959 3 C dyz 87 -5.070022 3 C dzz
85 -4.318242 3 C dyy 98 -3.567958 4 O px
Vector 89 Occ=0.000000D+00 E= 2.115916D+00
MO Center= 6.4D-01, 2.5D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.341877 2 O s 86 3.212616 3 C dyz
40 2.511178 2 O px 87 -2.369748 3 C dzz
64 -1.980893 3 C s 85 -1.982868 3 C dyy
98 -1.838772 4 O px 101 -1.397170 4 O s
72 1.387360 3 C s 69 1.362951 3 C px
Vector 90 Occ=0.000000D+00 E= 2.119398D+00
MO Center= 8.0D-01, 2.1D-01, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.542372 3 C dxy 84 2.254794 3 C dxz
85 1.775922 3 C dyy 87 -1.778701 3 C dzz
99 -1.502053 4 O py 41 1.399220 2 O py
100 -1.331812 4 O pz 42 1.240055 2 O pz
112 1.138068 4 O dxy 113 1.008556 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.182392D+00
MO Center= 2.3D-01, -1.8D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.367817 2 O s 68 -5.195118 3 C s
43 2.793754 2 O s 69 2.473388 3 C px
40 2.185866 2 O px 71 -1.962762 3 C pz
42 -1.847604 2 O pz 64 -1.798990 3 C s
70 1.739548 3 C py 41 1.637566 2 O py
Vector 92 Occ=0.000000D+00 E= 2.316015D+00
MO Center= -1.3D+00, -4.5D-02, 5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.500827 6 H s 138 -2.500039 7 H s
12 1.366733 1 C py 13 1.212574 1 C pz
127 -1.021935 6 H s 137 1.021643 7 H s
136 0.848488 6 H pz 145 0.849218 7 H py
8 0.663127 1 C py 16 -0.619965 1 C py
Vector 93 Occ=0.000000D+00 E= 2.375534D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.063489 4 O s 39 -8.949615 2 O s
69 -6.837333 3 C px 43 -5.953122 2 O s
71 5.502692 3 C pz 101 5.468637 4 O s
70 -4.876771 3 C py 98 -3.138116 4 O px
40 -2.263607 2 O px 100 2.248552 4 O pz
Vector 94 Occ=0.000000D+00 E= 2.498760D+00
MO Center= -9.6D-01, -2.1D-01, 2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.471581 4 O s 118 3.060804 5 H s
82 -2.997622 3 C dxx 84 2.485219 3 C dxz
64 -2.414078 3 C s 83 -2.202517 3 C dxy
39 1.937925 2 O s 14 -1.708166 1 C s
13 -1.645304 1 C pz 43 1.560094 2 O s
Vector 95 Occ=0.000000D+00 E= 2.521199D+00
MO Center= 4.4D-01, 1.5D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.417272 3 C py 67 1.254698 3 C pz
128 -1.084686 6 H s 138 1.083985 7 H s
62 -0.907241 3 C py 70 -0.831491 3 C py
63 -0.803420 3 C pz 12 -0.770009 1 C py
71 -0.737083 3 C pz 13 -0.682798 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.540323D+00
MO Center= 3.6D-01, 3.2D-02, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.816442 4 O s 118 2.250294 5 H s
69 -1.768713 3 C px 10 1.440380 1 C s
64 -1.342559 3 C s 67 1.327488 3 C pz
6 -1.270381 1 C s 98 -1.261146 4 O px
66 -1.175038 3 C py 84 1.137038 3 C dxz
Vector 97 Occ=0.000000D+00 E= 2.702043D+00
MO Center= -3.8D-01, -4.3D-01, 4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.338662 2 O s 43 -3.328580 2 O s
14 3.074395 1 C s 58 -2.304043 2 O dzz
56 -2.269837 2 O dyy 53 -2.172121 2 O dxx
97 1.761019 4 O s 10 1.652380 1 C s
101 -1.364010 4 O s 35 -1.265357 2 O s
Vector 98 Occ=0.000000D+00 E= 2.756396D+00
MO Center= -1.0D+00, -1.3D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.421298 1 C s 118 -3.886109 5 H s
128 -3.777916 6 H s 138 -3.777762 7 H s
14 -3.549769 1 C s 39 -3.166747 2 O s
27 2.417694 1 C dyy 29 2.413375 1 C dzz
24 2.242933 1 C dxx 145 1.434530 7 H py
Vector 99 Occ=0.000000D+00 E= 2.822854D+00
MO Center= 1.2D+00, 5.4D-01, -6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.647980 4 O s 39 -3.322013 2 O s
111 -2.418590 4 O dxx 116 -2.389798 4 O dzz
114 -2.347208 4 O dyy 93 -1.733238 4 O s
65 1.636644 3 C px 101 -1.527144 4 O s
69 -1.372586 3 C px 67 -1.289415 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.829993D+00
MO Center= 3.0D-01, 9.0D-02, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.008899 3 C dxy 78 0.894960 3 C dxz
128 0.678335 6 H s 138 -0.676514 7 H s
79 -0.550339 3 C dyy 81 0.550190 3 C dzz
27 0.426280 1 C dyy 29 -0.426834 1 C dzz
83 -0.371027 3 C dxy 12 0.337035 1 C py
Vector 101 Occ=0.000000D+00 E= 2.879982D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.073852 6 H s 138 -2.074518 7 H s
12 1.006133 1 C py 25 -0.943216 1 C dxy
13 0.891801 1 C pz 8 0.882589 1 C py
19 0.845095 1 C dxy 26 -0.835812 1 C dxz
27 0.823575 1 C dyy 29 -0.823409 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.910009D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.782168 6 H s 138 2.781668 7 H s
6 -1.888357 1 C s 39 1.558783 2 O s
28 -1.394364 1 C dyz 27 -1.262855 1 C dyy
29 -1.094828 1 C dzz 43 1.011165 2 O s
82 -0.880215 3 C dxx 84 0.829647 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.955651D+00
MO Center= -5.7D-01, -1.0D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.576371 4 O s 118 -3.509285 5 H s
6 2.369904 1 C s 39 -2.234256 2 O s
128 -2.041082 6 H s 138 -2.041433 7 H s
69 -1.528572 3 C px 29 1.506013 1 C dzz
27 1.356586 1 C dyy 43 -1.299160 2 O s
Vector 104 Occ=0.000000D+00 E= 3.041672D+00
MO Center= -2.1D-01, -4.6D-02, 5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.365515 1 C dyz 128 -1.184376 6 H s
138 -1.183759 7 H s 6 1.038671 1 C s
39 -0.959095 2 O s 43 0.898584 2 O s
58 0.720203 2 O dzz 76 -0.718706 3 C dxx
65 0.684559 3 C px 80 -0.678632 3 C dyz
Vector 105 Occ=0.000000D+00 E= 3.060755D+00
MO Center= -1.5D-01, 2.2D-02, -2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.894639 1 C dxy 26 0.793150 1 C dxz
79 0.726265 3 C dyy 81 -0.725706 3 C dzz
19 -0.639310 1 C dxy 20 -0.566467 1 C dxz
54 0.401857 2 O dxy 77 0.386175 3 C dxy
12 0.354181 1 C py 55 0.355589 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.090813D+00
MO Center= -9.1D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.809091 1 C s 97 -4.469360 4 O s
40 3.144782 2 O px 11 2.644106 1 C px
69 2.538998 3 C px 6 -2.427996 1 C s
71 -1.922270 3 C pz 27 -1.881670 1 C dyy
29 -1.864378 1 C dzz 7 1.798554 1 C px
Vector 107 Occ=0.000000D+00 E= 3.163141D+00
MO Center= -3.8D-01, -3.9D-02, 4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.981127 3 C dxy 78 0.869544 3 C dxz
27 -0.693828 1 C dyy 29 0.693456 1 C dzz
25 -0.680299 1 C dxy 26 -0.602088 1 C dxz
19 0.594418 1 C dxy 20 0.526311 1 C dxz
21 0.436199 1 C dyy 23 -0.436045 1 C dzz
Vector 108 Occ=0.000000D+00 E= 3.229099D+00
MO Center= -1.1D+00, -2.3D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.685877 4 O s 39 -3.454263 2 O s
69 -2.527024 3 C px 64 -1.660971 3 C s
71 1.399464 3 C pz 14 1.362443 1 C s
26 1.341201 1 C dxz 87 -1.318603 3 C dzz
43 -1.234979 2 O s 70 -1.240472 3 C py
Vector 109 Occ=0.000000D+00 E= 3.273021D+00
MO Center= -9.2D-01, -2.8D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.041042 4 O s 39 7.984035 2 O s
69 3.971805 3 C px 71 -3.086276 3 C pz
118 2.859303 5 H s 70 2.735218 3 C py
43 2.352751 2 O s 9 -1.941084 1 C pz
65 1.765196 3 C px 8 1.720613 1 C py
Vector 110 Occ=0.000000D+00 E= 3.311555D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.369614 6 H s 138 -3.370134 7 H s
8 2.675203 1 C py 9 2.371117 1 C pz
12 1.981381 1 C py 13 1.756441 1 C pz
145 1.586746 7 H py 136 1.550100 6 H pz
27 1.405299 1 C dyy 29 -1.405106 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.396556D+00
MO Center= -2.6D-02, -5.1D-02, 5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.209133 2 O s 97 -7.385273 4 O s
69 4.234794 3 C px 71 -3.398259 3 C pz
70 3.011687 3 C py 68 2.977242 3 C s
101 -2.847377 4 O s 65 2.690941 3 C px
43 2.247234 2 O s 42 -2.230837 2 O pz
Vector 112 Occ=0.000000D+00 E= 3.456108D+00
MO Center= -7.6D-01, -8.3D-02, 9.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.189326 4 O s 39 3.081197 2 O s
68 2.635747 3 C s 28 -1.863429 1 C dyz
118 -1.720844 5 H s 40 1.575141 2 O px
14 -1.495293 1 C s 13 1.462240 1 C pz
71 -1.459315 3 C pz 128 1.376984 6 H s
Vector 113 Occ=0.000000D+00 E= 3.552981D+00
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.729650 7 H pz 132 0.705280 6 H py
122 -0.526564 5 H py 146 -0.523174 7 H pz
135 -0.503382 6 H py 123 -0.466829 5 H pz
125 0.390480 5 H py 126 0.346073 5 H pz
133 -0.246326 6 H pz 136 0.195678 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.643848D+00
MO Center= -2.1D-01, -7.8D-02, 8.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.254937 2 O s 97 -2.951510 4 O s
84 2.533777 3 C dxz 83 -2.245641 3 C dxy
68 -2.039484 3 C s 69 1.914317 3 C px
86 1.677297 3 C dyz 71 -1.600803 3 C pz
28 -1.428834 1 C dyz 70 1.418780 3 C py
Vector 115 Occ=0.000000D+00 E= 3.688137D+00
MO Center= -1.8D+00, -5.3D-02, 6.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.766275 6 H px 141 -0.766157 7 H px
134 -0.612594 6 H px 144 0.612519 7 H px
25 -0.570786 1 C dxy 19 0.518789 1 C dxy
26 -0.505928 1 C dxz 12 -0.472856 1 C py
20 0.459931 1 C dxz 13 -0.418940 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.794602D+00
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.580292 2 O s 68 -3.318824 3 C s
43 1.932082 2 O s 69 1.777147 3 C px
84 1.730053 3 C dxz 83 -1.533181 3 C dxy
71 -1.412475 3 C pz 70 1.251717 3 C py
97 -1.223022 4 O s 28 -1.135089 1 C dyz
Vector 117 Occ=0.000000D+00 E= 3.839057D+00
MO Center= -1.9D+00, -5.2D-01, 5.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.761210 1 C py 125 -0.709648 5 H py
122 0.703809 5 H py 13 0.673198 1 C pz
126 -0.629144 5 H pz 123 0.624229 5 H pz
25 -0.576763 1 C dxy 19 0.537337 1 C dxy
26 -0.510506 1 C dxz 129 0.489473 6 H s
Vector 118 Occ=0.000000D+00 E= 3.842230D+00
MO Center= -1.8D+00, -2.4D-03, 3.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.048254 1 C s 28 0.959814 1 C dyz
13 0.842756 1 C pz 143 0.796190 7 H pz
146 -0.791399 7 H pz 132 -0.781655 6 H py
135 0.762232 6 H py 12 -0.745405 1 C py
97 0.617809 4 O s 119 -0.587978 5 H s
Vector 119 Occ=0.000000D+00 E= 3.898939D+00
MO Center= -1.7D+00, -4.1D-01, 4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.027639 3 C s 39 2.922180 2 O s
43 2.271824 2 O s 97 -1.718509 4 O s
10 -1.605112 1 C s 69 1.320849 3 C px
11 -1.269436 1 C px 71 -1.234632 3 C pz
70 1.094207 3 C py 72 -0.813483 3 C s
Vector 120 Occ=0.000000D+00 E= 4.259767D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.005180 1 C s 6 1.978410 1 C s
27 1.656257 1 C dyy 29 1.635858 1 C dzz
118 -1.127190 5 H s 128 -1.095992 6 H s
138 -1.096076 7 H s 10 -0.955588 1 C s
145 0.936237 7 H py 39 -0.909609 2 O s
Vector 121 Occ=0.000000D+00 E= 4.689853D+00
MO Center= 4.2D-01, -1.1D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.015645 2 O py 38 0.900054 2 O pz
41 -0.817961 2 O py 33 -0.799574 2 O py
42 -0.724899 2 O pz 34 -0.708574 2 O pz
95 0.657114 4 O py 96 0.582331 4 O pz
91 -0.521292 4 O py 130 -0.523496 6 H s
Vector 122 Occ=0.000000D+00 E= 4.761329D+00
MO Center= 9.8D-01, 3.5D-01, -3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.985673 4 O py 96 0.874154 4 O pz
91 -0.784900 4 O py 92 -0.696084 4 O pz
37 -0.618860 2 O py 38 -0.548211 2 O pz
33 0.491804 2 O py 99 -0.484999 4 O py
34 0.435670 2 O pz 100 -0.430179 4 O pz
Vector 123 Occ=0.000000D+00 E= 4.762547D+00
MO Center= 1.3D+00, 5.6D-01, -6.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.107450 4 O px 72 0.999122 3 C s
90 -0.873137 4 O px 96 0.797484 4 O pz
95 -0.707542 4 O py 98 -0.675416 4 O px
73 -0.659889 3 C px 92 -0.621811 4 O pz
14 -0.606392 1 C s 91 0.551696 4 O py
Vector 124 Occ=0.000000D+00 E= 4.789492D+00
MO Center= -1.6D+00, -6.1D-02, 6.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.153269 1 C py 9 1.022322 1 C pz
128 0.980705 6 H s 138 -0.980774 7 H s
142 0.868020 7 H py 133 0.834970 6 H pz
21 0.696281 1 C dyy 23 -0.696327 1 C dzz
129 -0.449125 6 H s 139 0.449212 7 H s
Vector 125 Occ=0.000000D+00 E= 4.833402D+00
MO Center= -1.6D+00, -4.7D-01, 5.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.499198 2 O s 118 -1.315175 5 H s
9 1.193684 1 C pz 22 -1.192721 1 C dyz
8 -1.058197 1 C py 68 0.765175 3 C s
123 0.740949 5 H pz 28 -0.684870 1 C dyz
122 -0.656949 5 H py 128 0.651370 6 H s
Vector 126 Occ=0.000000D+00 E= 4.867579D+00
MO Center= -1.4D-01, -3.2D-01, 3.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.837929 1 C s 43 -1.762385 2 O s
68 1.573954 3 C s 72 1.101771 3 C s
36 -1.086964 2 O px 32 0.865927 2 O px
38 -0.781035 2 O pz 37 0.692044 2 O py
40 0.666547 2 O px 97 0.650919 4 O s
Vector 127 Occ=0.000000D+00 E= 5.671054D+00
MO Center= 5.2D-01, -2.8D-02, 3.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.802379 3 C px 67 -1.450102 3 C pz
68 1.309620 3 C s 97 1.292968 4 O s
36 1.279815 2 O px 66 1.285154 3 C py
64 -1.189132 3 C s 43 -1.077844 2 O s
38 -1.034816 2 O pz 37 0.917112 2 O py
Vector 128 Occ=0.000000D+00 E= 6.354299D+00
MO Center= 1.1D+00, 4.0D-01, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.942783 3 C s 97 -6.153458 4 O s
84 -5.027322 3 C dxz 82 4.980642 3 C dxx
83 4.455484 3 C dxy 39 -4.222689 2 O s
68 -3.811508 3 C s 87 3.803218 3 C dzz
86 -3.531472 3 C dyz 85 3.375748 3 C dyy
Vector 129 Occ=0.000000D+00 E= 6.406021D+00
MO Center= 1.5D+00, 6.4D-01, -7.3D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.004675 4 O dxy 107 0.890230 4 O dxz
108 -0.672456 4 O dyy 110 0.672509 4 O dzz
112 -0.499113 4 O dxy 113 -0.442233 4 O dxz
114 0.333527 4 O dyy 116 -0.333578 4 O dzz
48 -0.270387 2 O dxy 49 -0.239602 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.419014D+00
MO Center= 1.5D+00, 6.7D-01, -7.6D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.471219 4 O dyz 10 0.818831 1 C s
115 -0.787388 4 O dyz 107 -0.689345 4 O dxz
106 0.610680 4 O dxy 105 -0.478844 4 O dxx
43 -0.451182 2 O s 39 -0.388494 2 O s
11 0.369659 1 C px 108 0.327783 4 O dyy
Vector 131 Occ=0.000000D+00 E= 6.583261D+00
MO Center= 1.9D-01, -2.5D-01, 2.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.811313 2 O dyy 52 -0.811381 2 O dzz
48 -0.595947 2 O dxy 106 -0.575791 4 O dxy
49 -0.527535 2 O dxz 56 -0.510235 2 O dyy
58 0.510196 2 O dzz 107 -0.510096 4 O dxz
128 0.448381 6 H s 138 -0.448083 7 H s
Vector 132 Occ=0.000000D+00 E= 6.604446D+00
MO Center= 2.2D-01, -2.4D-01, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.513738 2 O s 51 1.665322 2 O dyz
64 -1.669599 3 C s 82 -1.401735 3 C dxx
57 -1.185712 2 O dyz 84 1.165788 3 C dxz
68 1.122146 3 C s 83 -1.033311 3 C dxy
87 -0.975969 3 C dzz 42 -0.885038 2 O pz
Vector 133 Occ=0.000000D+00 E= 6.654541D+00
MO Center= 4.6D-01, -6.7D-02, 7.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.200793 2 O dxy 49 1.064395 2 O dxz
54 -0.817067 2 O dxy 55 -0.724231 2 O dxz
108 -0.484525 4 O dyy 110 0.484406 4 O dzz
106 -0.464417 4 O dxy 107 -0.411655 4 O dxz
114 0.321560 4 O dyy 116 -0.321563 4 O dzz
Vector 134 Occ=0.000000D+00 E= 6.815120D+00
MO Center= 1.0D+00, 3.4D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.519489 2 O s 43 1.067793 2 O s
97 -0.858338 4 O s 82 -0.835711 3 C dxx
105 0.832327 4 O dxx 109 0.795762 4 O dyz
69 0.747642 3 C px 98 0.697405 4 O px
111 -0.663225 4 O dxx 71 -0.655591 3 C pz
Vector 135 Occ=0.000000D+00 E= 6.952482D+00
MO Center= 8.3D-01, 2.0D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.033159 3 C dxy 84 0.915440 3 C dxz
106 -0.831795 4 O dxy 112 0.820152 4 O dxy
85 0.741740 3 C dyy 87 -0.741427 3 C dzz
107 -0.737014 4 O dxz 113 0.726588 4 O dxz
54 0.640347 2 O dxy 48 -0.635628 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.022631D+00
MO Center= 6.6D-01, 9.5D-02, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.312089 4 O s 39 -3.587984 2 O s
69 -2.771690 3 C px 43 -2.266588 2 O s
71 2.186022 3 C pz 101 2.012966 4 O s
70 -1.937376 3 C py 40 -1.849412 2 O px
65 -1.569505 3 C px 55 1.506322 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.073743D+00
MO Center= 6.7D-01, 8.6D-02, -9.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.672501 3 C s 97 1.920687 4 O s
39 1.706458 2 O s 85 -1.238072 3 C dyy
87 -1.240774 3 C dzz 79 -1.082379 3 C dyy
81 -1.036884 3 C dzz 82 -1.009739 3 C dxx
40 0.997874 2 O px 49 0.943148 2 O dxz
Vector 138 Occ=0.000000D+00 E= 7.111234D+00
MO Center= 1.7D-01, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.142203 2 O s 6 1.120648 1 C s
53 -1.086323 2 O dxx 47 1.071340 2 O dxx
86 -0.955530 3 C dyz 58 0.642848 2 O dzz
82 -0.630196 3 C dxx 57 -0.606519 2 O dyz
87 0.579659 3 C dzz 51 0.569653 2 O dyz
Vector 139 Occ=0.000000D+00 E= 8.521527D+00
MO Center= -1.5D+00, -2.8D-01, 3.1D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.607399 1 C s 6 6.252602 1 C s
18 -3.146674 1 C dxx 21 -3.150281 1 C dyy
23 -3.149939 1 C dzz 29 -2.629942 1 C dzz
24 -2.611487 1 C dxx 27 -2.623693 1 C dyy
2 -1.786341 1 C s 68 -1.658676 3 C s
Vector 140 Occ=0.000000D+00 E= 8.650631D+00
MO Center= 7.0D-01, 1.6D-01, -1.8D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.523514 3 C s 64 4.385633 3 C s
82 -3.748186 3 C dxx 87 -3.549303 3 C dzz
85 -3.469508 3 C dyy 76 -3.064426 3 C dxx
81 -3.029366 3 C dzz 79 -3.013091 3 C dyy
43 -2.405807 2 O s 60 -1.693804 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742070D+01
MO Center= 1.0D+00, 3.2D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.371647 4 O s 97 5.117520 4 O s
35 4.700951 2 O s 105 -2.705590 4 O dxx
108 -2.718322 4 O dyy 110 -2.716713 4 O dzz
39 2.199136 2 O s 114 -2.168201 4 O dyy
116 -2.157444 4 O dzz 111 -2.143967 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.753293D+01
MO Center= 4.7D-01, -6.7D-02, 7.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.176390 2 O s 97 -6.371857 4 O s
35 5.977148 2 O s 93 -4.037150 4 O s
50 -2.725684 2 O dyy 52 -2.727170 2 O dzz
47 -2.708193 2 O dxx 53 -2.469145 2 O dxx
56 -2.428415 2 O dyy 58 -2.421593 2 O dzz
Vector 143 Occ=0.000000D+00 E= 3.469975D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.931551 1 C s 6 5.544421 1 C s
2 -4.469707 1 C s 24 -2.870395 1 C dxx
27 -2.774257 1 C dyy 29 -2.780732 1 C dzz
18 -2.729308 1 C dxx 21 -2.714232 1 C dyy
23 -2.713771 1 C dzz 1 2.520366 1 C s
Vector 144 Occ=0.000000D+00 E= 3.512072D+01
MO Center= 7.2D-01, 1.5D-01, -1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.069715 3 C s 64 4.985728 3 C s
60 -4.520837 3 C s 85 -3.341527 3 C dyy
87 -3.284503 3 C dzz 82 -3.184528 3 C dxx
43 -3.041193 2 O s 79 -2.758547 3 C dyy
81 -2.741155 3 C dzz 76 -2.694139 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.688985D+01
MO Center= 1.1D+00, 3.7D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.331301 4 O s 93 4.495123 4 O s
89 -3.672480 4 O s 35 3.139062 2 O s
31 -2.334931 2 O s 88 2.291938 4 O s
114 -2.055971 4 O dyy 116 -2.045892 4 O dzz
111 -2.033877 4 O dxx 105 -1.989545 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.758587D+01
MO Center= 4.0D-01, -1.2D-01, 1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.436667 2 O s 97 -6.400230 4 O s
35 4.231126 2 O s 31 -3.719761 2 O s
69 2.582356 3 C px 93 -2.494026 4 O s
53 -2.386935 2 O dxx 89 2.361251 4 O s
56 -2.335741 2 O dyy 58 -2.332072 2 O dzz
center of mass
--------------
x = 0.24665349 y = 0.05944514 z = -0.06706641
moments of inertia (a.u.)
------------------
113.140951704993 -93.114466017459 105.054607034157
-93.114466017459 367.263519280175 50.159678806163
105.054607034157 50.159678806163 355.124007742805
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.042872 -1.538706 -1.538706 2.034540
1 0 1 0 -0.120046 -0.555114 -0.555114 0.990181
1 0 0 1 0.135401 0.626350 0.626350 -1.117300
2 2 0 0 -7.887352 -90.286099 -90.286099 172.684845
2 1 1 0 1.088368 -24.407310 -24.407310 49.902988
2 1 0 1 -1.227721 27.536960 27.536960 -56.301641
2 0 2 0 -14.226547 -21.452704 -21.452704 28.678861
2 0 1 1 0.000135 12.795474 12.795474 -25.590813
2 0 0 2 -14.226735 -24.549367 -24.549367 34.872000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.044367 -0.540716 0.609966 0.001475 0.000575 -0.000649
2 O -0.106093 -0.834752 0.941954 -0.011386 -0.008554 0.009652
3 C 1.413036 0.305569 -0.344718 -0.000440 0.000550 -0.000619
4 O 2.906887 1.327668 -1.498009 0.009422 0.007513 -0.008478
5 H -3.738723 -1.814651 2.046781 -0.000344 0.000590 -0.000666
6 H -3.422438 -1.159615 -1.302416 0.000637 -0.000279 0.000432
7 H -3.422668 1.431998 0.995289 0.000636 -0.000395 0.000329
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.68 |
----------------------------------------
| WALL | 0.01 | 0.76 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -228.20526890 -4.1D-04 0.01503 0.00504 0.01388 0.04355 74.2
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 1.57248 -0.00227
2 Stretch 1 5 1.08054 -0.00072
3 Stretch 1 6 1.08232 -0.00044
4 Stretch 1 7 1.08232 -0.00044
5 Stretch 2 3 1.21407 0.01503
6 Stretch 3 4 1.13574 0.01472
7 Bend 1 2 3 122.88069 -0.00024
8 Bend 2 1 5 101.29690 0.00065
9 Bend 2 1 6 104.90992 -0.00052
10 Bend 2 1 7 104.90888 -0.00052
11 Bend 4 2 1 124.15948 -0.00263
12 Bend 5 1 6 113.97183 -0.00004
13 Bend 5 1 7 113.97195 -0.00004
14 Bend 6 1 7 115.71054 0.00038
15 Torsion 2 1 3 4 179.99922 -0.00000
16 Torsion 3 2 1 5 179.98701 -0.00000
17 Torsion 3 2 1 6 61.17482 -0.00003
18 Torsion 3 2 1 7 -61.20106 0.00003
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 75.9
Time prior to 1st pass: 75.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2043837804 -3.40D+02 5.35D-04 9.85D-03 76.6
d= 0,ls=0.0,diis 2 -228.2056219285 -1.24D-03 1.18D-04 4.66D-04 77.2
d= 0,ls=0.0,diis 3 -228.2056361256 -1.42D-05 6.23D-05 3.30D-04 78.0
d= 0,ls=0.0,diis 4 -228.2056675385 -3.14D-05 1.99D-05 5.68D-05 78.7
d= 0,ls=0.0,diis 5 -228.2056720981 -4.56D-06 7.13D-06 7.87D-06 79.3
d= 0,ls=0.0,diis 6 -228.2056727663 -6.68D-07 2.28D-06 7.77D-07 80.0
Total DFT energy = -228.205672766280
One electron energy = -522.522316525173
Coulomb energy = 211.681881834665
Exchange-Corr. energy = -28.798087897988
Nuclear repulsion energy = 111.432849822217
Numeric. integr. density = 29.999999260070
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951926D+01
MO Center= -5.6D-02, -4.2D-01, 4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552707 2 O s 31 0.463229 2 O s
39 0.038315 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949175D+01
MO Center= 1.6D+00, 6.9D-01, -7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552643 4 O s 89 0.463395 4 O s
97 0.042597 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064781D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565007 3 C s 60 0.453150 3 C s
68 0.094462 3 C s 64 0.030944 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050681D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.453494 1 C s
10 0.060038 1 C s 6 0.031877 1 C s
Vector 5 Occ=2.000000D+00 E=-1.455310D+00
MO Center= 5.0D-01, 5.4D-03, -6.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405464 2 O s 64 0.307281 3 C s
93 0.263089 4 O s 39 0.175316 2 O s
68 0.156429 3 C s 31 -0.135900 2 O s
60 -0.119295 3 C s 97 0.101754 4 O s
89 -0.091300 4 O s 30 -0.088649 2 O s
Vector 6 Occ=2.000000D+00 E=-1.417986D+00
MO Center= 8.9D-01, 2.6D-01, -3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.414104 4 O s 35 -0.318149 2 O s
97 0.253693 4 O s 39 -0.206086 2 O s
89 -0.141149 4 O s 61 0.114975 3 C px
65 0.108946 3 C px 31 0.105609 2 O s
88 -0.091672 4 O s 63 -0.085731 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.024361D+00
MO Center= -9.4D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.391054 1 C s 36 -0.219954 2 O px
64 -0.212474 3 C s 32 -0.149463 2 O px
2 -0.138226 1 C s 10 0.137306 1 C s
40 -0.119628 2 O px 1 -0.092012 1 C s
97 0.091924 4 O s 39 0.085067 2 O s
Vector 8 Occ=2.000000D+00 E=-8.526439D-01
MO Center= -6.5D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318732 3 C s 39 -0.288993 2 O s
35 -0.269933 2 O s 6 0.258850 1 C s
97 -0.188557 4 O s 38 -0.146583 2 O pz
93 -0.137933 4 O s 36 0.132542 2 O px
37 0.129906 2 O py 10 0.112633 1 C s
Vector 9 Occ=2.000000D+00 E=-8.022565D-01
MO Center= 4.0D-01, 1.6D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.207270 2 O py 38 0.183697 2 O pz
66 0.181010 3 C py 41 0.163068 2 O py
67 0.160424 3 C pz 95 0.149872 4 O py
42 0.144520 2 O pz 33 0.139586 2 O py
96 0.132832 4 O pz 62 0.128899 3 C py
Vector 10 Occ=2.000000D+00 E=-8.004127D-01
MO Center= 1.8D-01, -5.0D-02, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.187476 2 O px 65 0.167647 3 C px
40 0.142093 2 O px 94 0.141947 4 O px
6 0.136193 1 C s 38 0.134496 2 O pz
32 0.123364 2 O px 67 0.121201 3 C pz
37 -0.119207 2 O py 61 0.116477 3 C px
Vector 11 Occ=2.000000D+00 E=-7.955011D-01
MO Center= 1.4D+00, 6.5D-01, -7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.345415 4 O s 93 0.319618 4 O s
94 0.230298 4 O px 64 -0.222062 3 C s
96 -0.180047 4 O pz 90 0.169409 4 O px
95 0.159571 4 O py 65 -0.137053 3 C px
92 -0.131667 4 O pz 98 0.121232 4 O px
Vector 12 Occ=2.000000D+00 E=-7.064878D-01
MO Center= -5.9D-01, 8.3D-02, -9.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185988 1 C py 95 -0.175596 4 O py
9 0.164833 1 C pz 128 -0.158867 6 H s
138 0.158895 7 H s 96 -0.155619 4 O pz
4 0.133155 1 C py 99 -0.126572 4 O py
91 -0.119286 4 O py 5 0.118011 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.960702D-01
MO Center= -4.0D-01, -8.8D-02, 9.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.188788 5 H s 94 -0.171330 4 O px
9 0.160757 1 C pz 96 -0.144197 4 O pz
8 -0.142477 1 C py 117 0.136904 5 H s
95 0.127788 4 O py 98 -0.121870 4 O px
5 0.115959 1 C pz 90 -0.116494 4 O px
Vector 14 Occ=2.000000D+00 E=-6.565114D-01
MO Center= -4.7D-01, -1.7D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170368 2 O pz 118 0.162765 5 H s
9 0.160071 1 C pz 94 0.160275 4 O px
37 0.150948 2 O py 8 -0.141845 1 C py
39 -0.131370 2 O s 42 -0.128534 2 O pz
36 -0.127475 2 O px 98 0.122075 4 O px
Vector 15 Occ=2.000000D+00 E=-6.354106D-01
MO Center= -1.1D-01, 5.8D-03, -6.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.228625 2 O py 38 0.202594 2 O pz
95 -0.188810 4 O py 41 0.186668 2 O py
96 -0.167315 4 O pz 42 0.165417 2 O pz
33 0.155057 2 O py 99 -0.140213 4 O py
34 0.137402 2 O pz 128 0.133125 6 H s
Vector 16 Occ=0.000000D+00 E=-2.975544D-01
MO Center= -3.1D-06, 1.8D-02, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.330439 1 C px 69 0.316314 3 C px
7 0.279924 1 C px 39 -0.278167 2 O s
65 0.224890 3 C px 10 0.216154 1 C s
67 0.201069 3 C pz 71 0.197764 3 C pz
6 0.196680 1 C s 3 0.180888 1 C px
Vector 17 Occ=0.000000D+00 E=-2.490452D-01
MO Center= -2.4D-02, 1.4D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.445759 2 O s 72 -0.402718 3 C s
68 -0.387930 3 C s 11 -0.289722 1 C px
97 0.257150 4 O s 35 0.218339 2 O s
15 -0.194838 1 C px 69 0.184129 3 C px
98 -0.177536 4 O px 120 -0.176950 5 H s
Vector 18 Occ=0.000000D+00 E=-2.458041D-01
MO Center= 7.3D-01, 2.0D-01, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.459879 3 C py 71 0.407479 3 C pz
66 0.325054 3 C py 67 0.288022 3 C pz
99 -0.249604 4 O py 100 -0.221185 4 O pz
41 -0.219449 2 O py 95 -0.204827 4 O py
62 0.201734 3 C py 42 -0.194389 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.660423D-01
MO Center= -1.0D+00, -2.1D-02, 2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.263496 1 C s 72 -0.873808 3 C s
10 0.849760 1 C s 130 -0.589156 6 H s
140 -0.589223 7 H s 11 0.381209 1 C px
15 0.323637 1 C px 43 -0.304400 2 O s
69 -0.305093 3 C px 40 0.279067 2 O px
Vector 20 Occ=0.000000D+00 E=-1.427999D-01
MO Center= -6.8D-01, -3.7D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.205899 1 C s 72 1.189905 3 C s
10 0.761024 1 C s 68 0.706025 3 C s
120 -0.699170 5 H s 130 -0.613191 6 H s
140 -0.613314 7 H s 119 -0.423702 5 H s
129 -0.414031 6 H s 139 -0.414098 7 H s
Vector 21 Occ=0.000000D+00 E=-1.220562D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.471545 6 H s 140 -1.471161 7 H s
74 -0.302363 3 C py 129 0.294751 6 H s
139 -0.294579 7 H s 16 0.283976 1 C py
75 -0.268261 3 C pz 17 0.251838 1 C pz
12 0.180513 1 C py 13 0.160112 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.189029D-01
MO Center= -9.2D-01, -5.7D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.431824 5 H s 130 -0.782914 6 H s
140 -0.783381 7 H s 68 0.448945 3 C s
75 0.438227 3 C pz 43 -0.421248 2 O s
74 -0.388625 3 C py 72 0.332694 3 C s
14 0.258402 1 C s 129 -0.215812 6 H s
Vector 23 Occ=0.000000D+00 E=-9.781089D-02
MO Center= -1.3D+00, -2.0D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.085524 5 H s 17 -1.695746 1 C pz
130 -1.562399 6 H s 140 -1.563248 7 H s
16 1.503911 1 C py 119 1.307267 5 H s
10 0.967023 1 C s 129 -0.784164 6 H s
139 -0.784605 7 H s 14 0.647435 1 C s
Vector 24 Occ=0.000000D+00 E=-8.170896D-02
MO Center= -9.3D-01, -2.2D-01, 2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.998981 6 H s 140 -2.998233 7 H s
16 1.713426 1 C py 17 1.519753 1 C pz
129 1.338860 6 H s 139 -1.338414 7 H s
74 0.568080 3 C py 12 0.507420 1 C py
75 0.503924 3 C pz 13 0.450090 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.749396D-02
MO Center= -7.5D-01, -4.0D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.592508 1 C py 17 1.411350 1 C pz
74 -0.878913 3 C py 129 0.871002 6 H s
139 -0.871067 7 H s 130 0.862440 6 H s
140 -0.862811 7 H s 75 -0.778620 3 C pz
12 0.274975 1 C py 13 0.243797 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.611059D-02
MO Center= -2.1D-01, 7.8D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.046925 4 O s 17 -1.087719 1 C pz
75 1.090621 3 C pz 16 0.962902 1 C py
74 -0.966197 3 C py 15 -0.940303 1 C px
39 -0.768721 2 O s 120 0.754825 5 H s
73 -0.665701 3 C px 130 -0.597559 6 H s
Vector 27 Occ=0.000000D+00 E=-5.835110D-02
MO Center= -6.6D-02, -2.1D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.856591 2 O s 68 -1.773732 3 C s
17 1.706321 1 C pz 73 -1.713796 3 C px
120 -1.656259 5 H s 15 -1.586115 1 C px
16 -1.513126 1 C py 72 1.334727 3 C s
14 -1.309401 1 C s 46 -0.723513 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.407136D-02
MO Center= -1.8D-01, 9.4D-02, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.415482 2 O s 73 1.633555 3 C px
14 -1.520231 1 C s 101 -1.247333 4 O s
130 1.105649 6 H s 140 1.106116 7 H s
15 -0.672850 1 C px 72 -0.663016 3 C s
17 0.588936 1 C pz 71 -0.573552 3 C pz
Vector 29 Occ=0.000000D+00 E=-2.421556D-02
MO Center= -1.3D+00, 1.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.188081 1 C s 72 -4.577818 3 C s
130 -2.662127 6 H s 140 -2.661982 7 H s
73 2.409750 3 C px 10 -1.834859 1 C s
15 1.674466 1 C px 68 -1.256078 3 C s
17 -0.842013 1 C pz 120 -0.820887 5 H s
Vector 30 Occ=0.000000D+00 E=-3.537903D-03
MO Center= -1.0D+00, -9.1D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.621110 3 C s 120 -4.315429 5 H s
15 -2.628309 1 C px 73 -2.013540 3 C px
17 1.419712 1 C pz 10 -1.406819 1 C s
16 -1.257779 1 C py 68 -1.029713 3 C s
119 1.024226 5 H s 101 -0.960135 4 O s
Vector 31 Occ=0.000000D+00 E= 5.340914D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.122865 6 H s 140 -5.123129 7 H s
16 1.919981 1 C py 17 1.701567 1 C pz
129 -1.400905 6 H s 139 1.400538 7 H s
12 -0.962379 1 C py 13 -0.853131 1 C pz
128 -0.389193 6 H s 138 0.389218 7 H s
Vector 32 Occ=0.000000D+00 E= 1.245936D-02
MO Center= -1.7D+00, -7.9D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.550228 5 H s 72 3.632928 3 C s
14 -3.134655 1 C s 130 -2.872563 6 H s
140 -2.872937 7 H s 17 -1.781502 1 C pz
16 1.579754 1 C py 10 -1.356518 1 C s
15 -1.148011 1 C px 73 -1.097308 3 C px
Vector 33 Occ=0.000000D+00 E= 1.594815D-02
MO Center= -5.2D-01, -1.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.561740 1 C s 68 5.385262 3 C s
72 4.552824 3 C s 43 -3.765129 2 O s
10 2.456160 1 C s 130 -2.283928 6 H s
140 -2.283224 7 H s 15 -1.990876 1 C px
119 -1.938971 5 H s 120 -1.911871 5 H s
Vector 34 Occ=0.000000D+00 E= 4.997804D-02
MO Center= 3.0D-01, 9.3D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.985424 6 H s 140 -2.984373 7 H s
16 1.928402 1 C py 17 1.710307 1 C pz
45 -1.304718 2 O py 46 -1.156463 2 O pz
103 0.897884 4 O py 104 0.796490 4 O pz
12 0.295712 1 C py 13 0.262191 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.326575D-02
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.610826 1 C s 72 -5.323870 3 C s
43 4.027047 2 O s 129 -3.239323 6 H s
139 -3.240040 7 H s 68 -2.740587 3 C s
10 2.716773 1 C s 46 -2.226071 2 O pz
15 2.197935 1 C px 45 1.972981 2 O py
Vector 36 Occ=0.000000D+00 E= 8.770582D-02
MO Center= -7.1D-02, -7.3D-03, 7.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.885025 1 C s 72 -5.806748 3 C s
43 -4.847574 2 O s 10 4.558109 1 C s
101 4.436302 4 O s 68 -3.941548 3 C s
119 -2.940713 5 H s 120 -2.660632 5 H s
15 2.483313 1 C px 73 2.488295 3 C px
Vector 37 Occ=0.000000D+00 E= 1.033651D-01
MO Center= 9.4D-02, -7.6D-01, 8.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.448713 3 C s 44 6.394075 2 O px
14 6.342894 1 C s 10 6.114742 1 C s
68 -5.145968 3 C s 15 2.559971 1 C px
11 1.593400 1 C px 6 -1.505633 1 C s
75 -1.382624 3 C pz 74 1.225646 3 C py
Vector 38 Occ=0.000000D+00 E= 1.069761D-01
MO Center= 9.5D-01, -3.3D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.445563 2 O s 14 -3.667168 1 C s
68 -2.406602 3 C s 73 -1.801821 3 C px
72 1.437800 3 C s 15 -1.404207 1 C px
75 -1.341029 3 C pz 104 1.209378 4 O pz
74 1.191382 3 C py 120 1.193295 5 H s
Vector 39 Occ=0.000000D+00 E= 1.092896D-01
MO Center= 7.9D-01, 6.1D-02, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.658960 6 H s 140 -2.658852 7 H s
74 1.999049 3 C py 75 1.773753 3 C pz
45 -1.691863 2 O py 46 -1.501325 2 O pz
103 -1.499945 4 O py 16 1.342374 1 C py
104 -1.331306 4 O pz 17 1.190115 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.357688D-01
MO Center= 1.3D+00, 1.0D+00, -1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.787589 4 O s 68 -4.545544 3 C s
14 -4.143978 1 C s 72 -3.007381 3 C s
10 -1.940950 1 C s 75 1.756507 3 C pz
74 -1.556764 3 C py 73 -1.355750 3 C px
69 -1.300755 3 C px 44 -1.153231 2 O px
Vector 41 Occ=0.000000D+00 E= 1.429902D-01
MO Center= 9.5D-01, 1.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.571958 2 O s 72 -10.268668 3 C s
68 -8.004907 3 C s 73 6.412098 3 C px
14 3.215734 1 C s 102 -2.799755 4 O px
15 2.529576 1 C px 120 1.567503 5 H s
46 -1.547083 2 O pz 69 1.511390 3 C px
Vector 42 Occ=0.000000D+00 E= 2.035732D-01
MO Center= -1.1D+00, -2.6D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.574123 6 H s 139 -1.573888 7 H s
128 -1.000725 6 H s 138 1.000583 7 H s
16 0.987346 1 C py 17 0.875439 1 C pz
12 -0.679914 1 C py 74 -0.629295 3 C py
13 -0.602907 1 C pz 75 -0.557538 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.249279D-01
MO Center= -1.6D+00, 7.8D-02, -8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.398901 3 C s 14 -2.983823 1 C s
17 2.581528 1 C pz 119 -2.588904 5 H s
16 -2.290176 1 C py 120 -2.287162 5 H s
72 2.127296 3 C s 39 -1.993987 2 O s
129 1.707017 6 H s 139 1.708061 7 H s
Vector 44 Occ=0.000000D+00 E= 2.577796D-01
MO Center= -1.1D+00, -2.1D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.789459 6 H s 140 -1.787658 7 H s
16 1.692025 1 C py 17 1.502004 1 C pz
129 1.001834 6 H s 139 -1.000883 7 H s
45 -0.630241 2 O py 46 -0.559958 2 O pz
70 0.543669 3 C py 83 -0.520660 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.810177D-01
MO Center= -8.8D-01, 5.0D-02, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.038279 1 C s 43 -5.087281 2 O s
14 3.357041 1 C s 68 3.102577 3 C s
6 -2.951708 1 C s 72 2.898603 3 C s
11 2.560761 1 C px 129 -1.948193 6 H s
139 -1.948816 7 H s 27 -1.611551 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.201378D-01
MO Center= -1.2D+00, -2.8D-01, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.316930 1 C s 68 -8.622515 3 C s
10 6.919797 1 C s 72 -3.477194 3 C s
129 -3.335242 6 H s 139 -3.334336 7 H s
69 3.301427 3 C px 44 2.857540 2 O px
120 -2.769537 5 H s 43 2.736470 2 O s
Vector 47 Occ=0.000000D+00 E= 3.337161D-01
MO Center= -2.2D+00, -1.8D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.279924 1 C s 6 -5.117955 1 C s
24 -2.953089 1 C dxx 129 -2.743062 6 H s
139 -2.742469 7 H s 29 -2.591507 1 C dzz
27 -2.572588 1 C dyy 119 -1.910047 5 H s
72 -1.884878 3 C s 14 -1.829573 1 C s
Vector 48 Occ=0.000000D+00 E= 3.433087D-01
MO Center= -5.3D-01, 7.4D-02, -8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.619734 6 H s 140 -2.616097 7 H s
12 -1.966951 1 C py 129 -1.896243 6 H s
139 1.898269 7 H s 13 -1.746264 1 C pz
16 1.293812 1 C py 17 1.148310 1 C pz
70 1.140977 3 C py 71 1.010250 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.499957D-01
MO Center= -1.9D+00, -6.0D-01, 6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.838110 1 C s 119 -4.933056 5 H s
43 -4.105631 2 O s 10 3.956613 1 C s
140 -2.581547 7 H s 13 2.565029 1 C pz
130 -2.576717 6 H s 68 2.358754 3 C s
120 2.292481 5 H s 12 -2.277996 1 C py
Vector 50 Occ=0.000000D+00 E= 3.679066D-01
MO Center= -6.3D-01, 9.6D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.320603 1 C py 129 2.212699 6 H s
139 -2.213040 7 H s 13 2.059349 1 C pz
130 -1.816973 6 H s 140 1.815053 7 H s
70 1.429298 3 C py 71 1.267111 3 C pz
128 0.843893 6 H s 138 -0.843183 7 H s
Vector 51 Occ=0.000000D+00 E= 3.910313D-01
MO Center= -4.0D-01, -1.2D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.720224 3 C s 14 7.801328 1 C s
43 -6.822434 2 O s 64 -4.969600 3 C s
101 -4.141595 4 O s 82 -2.847555 3 C dxx
87 -2.450810 3 C dzz 85 -2.390509 3 C dyy
120 -2.046882 5 H s 129 -1.892700 6 H s
Vector 52 Occ=0.000000D+00 E= 4.255164D-01
MO Center= 7.7D-01, 4.4D-01, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.223369 3 C s 101 -10.901866 4 O s
69 6.060369 3 C px 97 -5.440230 4 O s
14 -5.244360 1 C s 71 -4.864742 3 C pz
70 4.311229 3 C py 72 3.937328 3 C s
43 3.601904 2 O s 64 -3.552062 3 C s
Vector 53 Occ=0.000000D+00 E= 4.407993D-01
MO Center= 5.0D-01, -4.1D-01, 4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.937157 3 C s 43 -9.951217 2 O s
72 7.094562 3 C s 14 -5.713714 1 C s
44 -5.240620 2 O px 64 -4.785497 3 C s
71 3.505641 3 C pz 70 -3.106804 3 C py
10 -2.545117 1 C s 46 2.499626 2 O pz
Vector 54 Occ=0.000000D+00 E= 4.603628D-01
MO Center= -2.8D-01, -1.6D-02, 1.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917151 1 C py 45 -0.872120 2 O py
13 0.812562 1 C pz 46 -0.773159 2 O pz
83 0.663108 3 C dxy 84 0.588074 3 C dxz
129 0.532974 6 H s 139 -0.533492 7 H s
70 0.436982 3 C py 85 -0.406211 3 C dyy
Vector 55 Occ=0.000000D+00 E= 5.032736D-01
MO Center= -1.2D-01, -2.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.558112 1 C s 43 -6.997282 2 O s
6 -4.253244 1 C s 44 4.155713 2 O px
11 3.419055 1 C px 27 -2.265813 1 C dyy
29 -2.250943 1 C dzz 24 -2.072342 1 C dxx
69 -1.512612 3 C px 39 -1.381362 2 O s
Vector 56 Occ=0.000000D+00 E= 5.418078D-01
MO Center= -2.7D-01, -1.8D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.472613 2 O s 69 5.187970 3 C px
39 4.852640 2 O s 68 -3.794874 3 C s
101 -3.621880 4 O s 14 -3.181599 1 C s
71 -3.045122 3 C pz 70 2.699087 3 C py
97 -1.375550 4 O s 10 -1.252330 1 C s
Vector 57 Occ=0.000000D+00 E= 5.939081D-01
MO Center= 6.2D-01, 2.0D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.611930 2 O s 68 -5.292028 3 C s
69 5.094093 3 C px 101 -4.500372 4 O s
71 -3.872721 3 C pz 97 -3.626705 4 O s
70 3.432239 3 C py 39 3.151792 2 O s
10 2.351161 1 C s 14 -2.244700 1 C s
Vector 58 Occ=0.000000D+00 E= 6.071094D-01
MO Center= -1.8D+00, -2.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.739830 7 H pz 135 0.716089 6 H py
125 -0.511916 5 H py 126 -0.453751 5 H pz
136 -0.241108 6 H pz 145 -0.153585 7 H py
83 -0.078603 3 C dxy 84 -0.069639 3 C dxz
27 0.065432 1 C dyy 29 -0.065113 1 C dzz
Vector 59 Occ=0.000000D+00 E= 6.600733D-01
MO Center= 1.3D-01, 3.8D-02, -4.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.139440 3 C dxy 84 1.009183 3 C dxz
85 0.865130 3 C dyy 87 -0.864473 3 C dzz
128 -0.785248 6 H s 138 0.784759 7 H s
99 -0.686568 4 O py 25 0.629189 1 C dxy
100 -0.608830 4 O pz 26 0.558249 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.672276D-01
MO Center= 2.2D-01, -5.8D-02, 6.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.258175 4 O s 64 -4.317933 3 C s
82 -3.780869 3 C dxx 14 -3.711739 1 C s
43 -3.648959 2 O s 101 2.923387 4 O s
39 2.816118 2 O s 69 -2.626389 3 C px
84 2.494560 3 C dxz 72 2.320985 3 C s
Vector 61 Occ=0.000000D+00 E= 7.484595D-01
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.438509 1 C py 13 1.275106 1 C pz
128 1.032541 6 H s 138 -1.032525 7 H s
45 -0.737095 2 O py 41 0.680333 2 O py
46 -0.653346 2 O pz 42 0.603202 2 O pz
99 -0.547397 4 O py 100 -0.485396 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.815314D-01
MO Center= -5.4D-01, -1.7D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.771010 3 C s 43 -5.923254 2 O s
10 2.890685 1 C s 39 -2.752896 2 O s
14 1.861706 1 C s 69 -1.707102 3 C px
86 -1.405456 3 C dyz 84 -1.340290 3 C dxz
71 1.263686 3 C pz 83 1.187308 3 C dxy
Vector 63 Occ=0.000000D+00 E= 7.909286D-01
MO Center= 2.2D-01, -1.0D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.278491 2 O s 97 5.351227 4 O s
43 -4.465254 2 O s 72 3.303305 3 C s
101 -2.859482 4 O s 35 -2.122625 2 O s
64 -2.107687 3 C s 14 1.949967 1 C s
98 -1.318888 4 O px 93 -1.305177 4 O s
Vector 64 Occ=0.000000D+00 E= 8.205624D-01
MO Center= -8.6D-01, -1.4D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.955158 1 C s 72 -2.426929 3 C s
44 2.215322 2 O px 101 -2.115257 4 O s
118 1.967090 5 H s 40 -1.655304 2 O px
73 1.638446 3 C px 64 1.398077 3 C s
10 1.297671 1 C s 15 1.251480 1 C px
Vector 65 Occ=0.000000D+00 E= 8.209739D-01
MO Center= 7.3D-01, 4.2D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.497361 4 O py 100 1.329778 4 O pz
103 -1.057808 4 O py 12 0.993499 1 C py
104 -0.937903 4 O pz 13 0.885539 1 C pz
25 0.714625 1 C dxy 41 -0.647585 2 O py
26 0.629091 1 C dxz 74 0.613495 3 C py
Vector 66 Occ=0.000000D+00 E= 8.536125D-01
MO Center= 1.0D+00, 4.2D-01, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151909 2 O s 98 2.949265 4 O px
101 -2.865116 4 O s 64 2.534997 3 C s
73 2.234557 3 C px 97 -1.844043 4 O s
69 1.680761 3 C px 87 1.581212 3 C dzz
14 1.527784 1 C s 85 1.428780 3 C dyy
Vector 67 Occ=0.000000D+00 E= 8.618436D-01
MO Center= 6.5D-01, 4.4D-01, -4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.275412 4 O s 72 -2.932594 3 C s
39 2.641545 2 O s 68 -2.230701 3 C s
10 -2.168962 1 C s 40 -1.968782 2 O px
100 1.478929 4 O pz 99 -1.310885 4 O py
69 -1.129223 3 C px 14 1.081033 1 C s
Vector 68 Occ=0.000000D+00 E= 8.742367D-01
MO Center= -7.1D-01, -2.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.814031 6 H s 138 -1.813623 7 H s
12 1.639237 1 C py 130 -1.605702 6 H s
140 1.605797 7 H s 13 1.452946 1 C pz
16 -1.198914 1 C py 17 -1.063382 1 C pz
27 0.903798 1 C dyy 29 -0.904309 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.885182D-01
MO Center= -2.0D-01, -1.2D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.456627 3 C s 10 -4.492892 1 C s
14 -2.688364 1 C s 40 -2.537195 2 O px
11 -1.640235 1 C px 39 -1.468480 2 O s
46 1.472208 2 O pz 129 1.411481 6 H s
139 1.411926 7 H s 69 -1.394425 3 C px
Vector 70 Occ=0.000000D+00 E= 9.065316D-01
MO Center= -4.8D-01, -2.2D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.994700 4 O s 68 -6.271651 3 C s
43 3.889555 2 O s 118 -2.456769 5 H s
72 -2.268636 3 C s 13 2.110434 1 C pz
28 -1.900171 1 C dyz 12 -1.871356 1 C py
42 -1.880515 2 O pz 41 1.667181 2 O py
Vector 71 Occ=0.000000D+00 E= 9.508106D-01
MO Center= -2.3D-01, -1.5D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.535285 1 C dxy 26 1.361177 1 C dxz
41 -1.363896 2 O py 42 -1.209692 2 O pz
45 0.824598 2 O py 130 -0.788204 6 H s
140 0.788462 7 H s 46 0.730713 2 O pz
134 0.686805 6 H px 144 -0.686477 7 H px
Vector 72 Occ=0.000000D+00 E= 9.782647D-01
MO Center= -1.7D+00, -2.4D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.357133 1 C s 14 6.425516 1 C s
11 4.441218 1 C px 97 -3.477899 4 O s
43 -2.996340 2 O s 119 -2.043311 5 H s
40 2.017410 2 O px 44 1.934786 2 O px
6 -1.867334 1 C s 69 1.784539 3 C px
Vector 73 Occ=0.000000D+00 E= 1.082540D+00
MO Center= -4.6D-01, -1.5D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.004315 3 C s 97 5.453702 4 O s
39 -4.105762 2 O s 69 -4.092667 3 C px
43 -3.960299 2 O s 64 -3.808079 3 C s
40 2.821420 2 O px 87 -2.646954 3 C dzz
85 -2.457169 3 C dyy 71 1.916150 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.092401D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.726983 1 C dyy 29 -1.726124 1 C dzz
125 1.311375 5 H py 126 1.163080 5 H pz
129 -1.117673 6 H s 139 1.119647 7 H s
12 -1.075515 1 C py 13 -0.950694 1 C pz
25 0.899225 1 C dxy 128 0.884218 6 H s
Vector 75 Occ=0.000000D+00 E= 1.127850D+00
MO Center= -1.5D+00, -1.4D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.041719 4 O s 28 -3.873610 1 C dyz
43 -3.651988 2 O s 69 -3.298733 3 C px
71 2.472347 3 C pz 101 2.295892 4 O s
39 -2.259453 2 O s 70 -2.191307 3 C py
64 -1.570889 3 C s 118 -1.417058 5 H s
Vector 76 Occ=0.000000D+00 E= 1.186399D+00
MO Center= 6.3D-01, 3.1D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.300157 3 C s 39 13.736544 2 O s
97 -10.522372 4 O s 101 -9.997317 4 O s
69 9.268002 3 C px 71 -7.293808 3 C pz
70 6.464729 3 C py 64 -5.704135 3 C s
87 -4.222802 3 C dzz 82 -4.156850 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.188761D+00
MO Center= -1.8D+00, -2.8D-02, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.419889 6 H s 138 -3.421934 7 H s
12 3.022526 1 C py 13 2.676968 1 C pz
129 2.291273 6 H s 139 -2.290748 7 H s
145 2.137061 7 H py 136 2.077540 6 H pz
8 1.662655 1 C py 130 -1.521440 6 H s
Vector 78 Occ=0.000000D+00 E= 1.199408D+00
MO Center= -1.6D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.799868 5 H s 10 3.536950 1 C s
13 -2.446776 1 C pz 119 2.373026 5 H s
28 2.298677 1 C dyz 68 -2.243668 3 C s
12 2.169767 1 C py 126 -1.856495 5 H pz
125 1.646047 5 H py 129 -1.562265 6 H s
Vector 79 Occ=0.000000D+00 E= 1.239595D+00
MO Center= -1.4D+00, -3.5D-01, 3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.792766 1 C s 6 -7.842256 1 C s
43 -6.772819 2 O s 68 6.727894 3 C s
27 -6.410789 1 C dyy 29 -6.368952 1 C dzz
24 -5.272251 1 C dxx 97 4.304542 4 O s
64 -2.616753 3 C s 69 -2.554915 3 C px
Vector 80 Occ=0.000000D+00 E= 1.264967D+00
MO Center= 1.6D-01, -5.0D-02, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.052521 3 C s 97 11.264627 4 O s
43 -11.182968 2 O s 64 -8.454509 3 C s
69 -7.110955 3 C px 39 -6.194046 2 O s
82 -6.060753 3 C dxx 87 -5.891056 3 C dzz
85 -5.843688 3 C dyy 71 5.566990 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.295321D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.854712 4 O dxy 113 0.757317 4 O dxz
25 -0.717890 1 C dxy 12 -0.640914 1 C py
26 -0.636262 1 C dxz 128 -0.611990 6 H s
138 0.611268 7 H s 114 -0.607055 4 O dyy
116 0.606775 4 O dzz 13 -0.567890 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.340117D+00
MO Center= 9.9D-01, 4.7D-01, -5.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.935350 1 C s 39 -2.346096 2 O s
68 -2.006727 3 C s 10 1.809094 1 C s
6 1.684742 1 C s 115 -1.242020 4 O dyz
64 1.101873 3 C s 128 -1.053248 6 H s
138 -1.053350 7 H s 24 1.022966 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.358911D+00
MO Center= -1.6D+00, -2.4D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.539131 1 C s 10 -5.015999 1 C s
27 4.614311 1 C dyy 29 4.580548 1 C dzz
14 3.816582 1 C s 11 -3.582085 1 C px
128 -3.561536 6 H s 138 -3.562144 7 H s
118 -3.309689 5 H s 145 2.378192 7 H py
Vector 84 Occ=0.000000D+00 E= 1.534716D+00
MO Center= -1.6D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.283643 1 C dxy 26 1.137159 1 C dxz
12 0.807507 1 C py 41 -0.785601 2 O py
54 0.761688 2 O dxy 13 0.716173 1 C pz
42 -0.696044 2 O pz 56 -0.697733 2 O dyy
58 0.697776 2 O dzz 55 0.674527 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.552714D+00
MO Center= -1.4D-01, -2.0D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.827325 3 C s 10 1.758194 1 C s
6 -1.680043 1 C s 24 -1.596631 1 C dxx
57 -1.548502 2 O dyz 64 -1.522626 3 C s
40 -1.430486 2 O px 39 1.378685 2 O s
97 1.318708 4 O s 82 -1.281778 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.661956D+00
MO Center= 4.0D-01, -3.6D-02, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.183430 2 O dxy 55 1.048899 2 O dxz
25 0.880838 1 C dxy 26 0.780669 1 C dxz
128 -0.504903 6 H s 138 0.504616 7 H s
112 -0.489936 4 O dxy 114 -0.477153 4 O dyy
116 0.477144 4 O dzz 113 -0.434181 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.745334D+00
MO Center= -4.9D-02, -1.3D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.004733 2 O s 43 1.994989 2 O s
11 -1.501789 1 C px 68 -1.447555 3 C s
40 -1.355562 2 O px 14 -1.321773 1 C s
24 -1.294085 1 C dxx 6 -1.177408 1 C s
35 -0.854407 2 O s 58 -0.858218 2 O dzz
Vector 88 Occ=0.000000D+00 E= 2.053885D+00
MO Center= 5.2D-01, 5.9D-02, -6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.561333 4 O s 39 10.205818 2 O s
84 8.793991 3 C dxz 64 -8.394978 3 C s
83 -7.794013 3 C dxy 82 -7.670046 3 C dxx
86 5.608242 3 C dyz 87 -4.693184 3 C dzz
85 -4.014469 3 C dyy 98 -3.560784 4 O px
Vector 89 Occ=0.000000D+00 E= 2.115292D+00
MO Center= 6.7D-01, 2.6D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.399639 2 O s 86 3.902473 3 C dyz
64 -3.224281 3 C s 40 3.123975 2 O px
87 -2.964269 3 C dzz 85 -2.493707 3 C dyy
84 2.289475 3 C dxz 98 -2.256828 4 O px
83 -2.031381 3 C dxy 69 1.760790 3 C px
Vector 90 Occ=0.000000D+00 E= 2.121101D+00
MO Center= 8.3D-01, 2.2D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.660932 3 C dxy 84 2.361022 3 C dxz
85 1.771799 3 C dyy 87 -1.774860 3 C dzz
99 -1.536361 4 O py 41 1.443455 2 O py
100 -1.361916 4 O pz 42 1.278671 2 O pz
112 1.189218 4 O dxy 113 1.053895 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.200188D+00
MO Center= 2.5D-01, -1.6D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.410245 2 O s 68 -5.571402 3 C s
43 3.196595 2 O s 69 2.643630 3 C px
71 -2.039887 3 C pz 40 2.019347 2 O px
42 -1.874987 2 O pz 70 1.807892 3 C py
41 1.661795 2 O py 55 -1.596870 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.321772D+00
MO Center= -1.4D+00, -4.8D-02, 5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.511824 6 H s 138 -2.511047 7 H s
12 1.382547 1 C py 13 1.226568 1 C pz
127 -1.029559 6 H s 137 1.029267 7 H s
136 0.858105 6 H pz 145 0.857864 7 H py
8 0.675571 1 C py 16 -0.616751 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383597D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.996876 4 O s 39 -8.882350 2 O s
69 -6.927740 3 C px 43 -6.083117 2 O s
101 5.469419 4 O s 71 5.343705 3 C pz
70 -4.735921 3 C py 98 -3.239295 4 O px
65 -2.369962 3 C px 40 -2.275781 2 O px
Vector 94 Occ=0.000000D+00 E= 2.504672D+00
MO Center= -1.1D+00, -2.7D-01, 3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.078587 4 O s 82 -3.464698 3 C dxx
118 3.349355 5 H s 64 -2.898902 3 C s
84 2.809490 3 C dxz 83 -2.489950 3 C dxy
39 1.958232 2 O s 14 -1.713539 1 C s
13 -1.672582 1 C pz 100 1.493692 4 O pz
Vector 95 Occ=0.000000D+00 E= 2.525846D+00
MO Center= 4.5D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.429229 3 C py 67 1.265235 3 C pz
128 -1.070832 6 H s 138 1.069913 7 H s
62 -0.909357 3 C py 70 -0.840513 3 C py
63 -0.805238 3 C pz 12 -0.758911 1 C py
71 -0.745056 3 C pz 13 -0.673429 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.541741D+00
MO Center= 5.5D-01, 1.1D-01, -1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.525487 4 O s 69 -2.038802 3 C px
118 1.619322 5 H s 10 1.501459 1 C s
67 1.416192 3 C pz 66 -1.253647 3 C py
98 -1.191332 4 O px 101 1.177875 4 O s
39 -1.121453 2 O s 64 -0.981739 3 C s
Vector 97 Occ=0.000000D+00 E= 2.698872D+00
MO Center= -3.7D-01, -4.1D-01, 4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.898091 2 O s 14 3.182629 1 C s
43 -2.903158 2 O s 58 -2.339570 2 O dzz
56 -2.308559 2 O dyy 53 -2.197755 2 O dxx
101 -1.515459 4 O s 10 1.437846 1 C s
97 1.413178 4 O s 35 -1.354758 2 O s
Vector 98 Occ=0.000000D+00 E= 2.761747D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.477711 1 C s 118 -3.879865 5 H s
128 -3.812967 6 H s 138 -3.812757 7 H s
14 -3.447685 1 C s 39 -2.823346 2 O s
27 2.466662 1 C dyy 29 2.460018 1 C dzz
24 2.266516 1 C dxx 145 1.452062 7 H py
Vector 99 Occ=0.000000D+00 E= 2.820872D+00
MO Center= 1.2D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.732901 4 O s 39 -3.103558 2 O s
111 -2.478314 4 O dxx 116 -2.416954 4 O dzz
114 -2.378169 4 O dyy 93 -1.774800 4 O s
65 1.701165 3 C px 101 -1.477213 4 O s
69 -1.395216 3 C px 67 -1.280414 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.832009D+00
MO Center= 3.2D-01, 9.4D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.988403 3 C dxy 78 0.876426 3 C dxz
128 0.647592 6 H s 138 -0.646472 7 H s
79 -0.568871 3 C dyy 81 0.568776 3 C dzz
27 0.430165 1 C dyy 29 -0.430474 1 C dzz
83 -0.351526 3 C dxy 85 0.340762 3 C dyy
Vector 101 Occ=0.000000D+00 E= 2.876068D+00
MO Center= -1.6D+00, -2.1D-01, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.055243 6 H s 138 -2.055946 7 H s
12 0.976141 1 C py 25 -0.941428 1 C dxy
8 0.888723 1 C py 13 0.865229 1 C pz
19 0.861920 1 C dxy 26 -0.834257 1 C dxz
27 0.829316 1 C dyy 29 -0.829108 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.908325D+00
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.670065 6 H s 138 2.669623 7 H s
6 -1.777431 1 C s 39 1.582842 2 O s
28 -1.481627 1 C dyz 27 -1.196867 1 C dyy
82 -1.036467 3 C dxx 29 -1.018270 1 C dzz
43 0.916421 2 O s 84 0.893615 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.951143D+00
MO Center= -5.5D-01, -9.0D-02, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.248619 4 O s 118 -3.530244 5 H s
6 2.579517 1 C s 128 -2.276288 6 H s
138 -2.276590 7 H s 39 -2.064511 2 O s
29 1.629072 1 C dzz 27 1.495262 1 C dyy
69 -1.487785 3 C px 43 -1.298580 2 O s
Vector 104 Occ=0.000000D+00 E= 3.038588D+00
MO Center= -2.2D-01, -5.9D-02, 6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.356708 1 C dyz 6 1.156015 1 C s
128 -1.140572 6 H s 138 -1.140058 7 H s
43 1.099555 2 O s 10 -0.995104 1 C s
7 -0.806911 1 C px 27 0.754284 1 C dyy
76 -0.752975 3 C dxx 65 0.712013 3 C px
Vector 105 Occ=0.000000D+00 E= 3.069215D+00
MO Center= -3.5D-01, -9.4D-03, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.936492 1 C dxy 26 0.830137 1 C dxz
79 0.685446 3 C dyy 81 -0.685026 3 C dzz
19 -0.673664 1 C dxy 20 -0.597069 1 C dxz
54 0.399971 2 O dxy 8 -0.381072 1 C py
12 0.380151 1 C py 55 0.354136 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.090176D+00
MO Center= -9.3D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.627256 1 C s 97 -4.506646 4 O s
40 3.098830 2 O px 69 2.605644 3 C px
11 2.551481 1 C px 6 -2.250465 1 C s
71 -1.911406 3 C pz 29 -1.778717 1 C dzz
27 -1.762629 1 C dyy 70 1.693999 3 C py
Vector 107 Occ=0.000000D+00 E= 3.164535D+00
MO Center= -1.9D-01, -2.0D-03, 2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.028889 3 C dxy 78 0.911850 3 C dxz
27 -0.685637 1 C dyy 29 0.685369 1 C dzz
25 -0.544457 1 C dxy 19 0.519961 1 C dxy
26 -0.481649 1 C dxz 20 0.460223 1 C dxz
128 -0.449236 6 H s 138 0.449708 7 H s
Vector 108 Occ=0.000000D+00 E= 3.221328D+00
MO Center= -1.2D+00, -2.2D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.044388 4 O s 39 -3.709706 2 O s
69 -2.618921 3 C px 64 -1.683641 3 C s
14 1.435188 1 C s 71 1.426744 3 C pz
26 1.304603 1 C dxz 43 -1.308501 2 O s
87 -1.278464 3 C dzz 70 -1.264675 3 C py
Vector 109 Occ=0.000000D+00 E= 3.272136D+00
MO Center= -9.0D-01, -2.7D-01, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.409843 4 O s 39 8.178927 2 O s
69 4.325387 3 C px 71 -3.202260 3 C pz
118 2.965912 5 H s 70 2.838053 3 C py
43 2.649441 2 O s 9 -1.961279 1 C pz
65 1.867766 3 C px 28 1.807237 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.310769D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.361116 6 H s 138 -3.361726 7 H s
8 2.666595 1 C py 9 2.363393 1 C pz
12 1.974056 1 C py 13 1.749823 1 C pz
145 1.580258 7 H py 136 1.542461 6 H pz
27 1.417053 1 C dyy 29 -1.416908 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.398076D+00
MO Center= 2.1D-02, -3.4D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.838126 2 O s 97 -7.741139 4 O s
69 4.605387 3 C px 71 -3.550795 3 C pz
70 3.146909 3 C py 101 -3.061124 4 O s
68 3.029804 3 C s 65 2.872568 3 C px
42 -2.295305 2 O pz 43 2.262703 2 O s
Vector 112 Occ=0.000000D+00 E= 3.461457D+00
MO Center= -7.8D-01, -8.3D-02, 9.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.759090 4 O s 39 2.624170 2 O s
68 2.358240 3 C s 28 -1.813223 1 C dyz
118 -1.582260 5 H s 40 1.561901 2 O px
13 1.415672 1 C pz 14 -1.406575 1 C s
128 1.396312 6 H s 138 1.395629 7 H s
Vector 113 Occ=0.000000D+00 E= 3.552369D+00
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.729435 7 H pz 132 0.705277 6 H py
122 -0.528718 5 H py 146 -0.524163 7 H pz
135 -0.505281 6 H py 123 -0.468739 5 H pz
125 0.389039 5 H py 126 0.344819 5 H pz
133 -0.244490 6 H pz 136 0.188199 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.653193D+00
MO Center= -3.2D-01, -1.1D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.383764 2 O s 97 -2.557945 4 O s
84 2.411726 3 C dxz 83 -2.137487 3 C dxy
68 -1.825643 3 C s 69 1.620771 3 C px
86 1.552994 3 C dyz 71 -1.306308 3 C pz
28 -1.284782 1 C dyz 78 -1.167686 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.686905D+00
MO Center= -1.8D+00, -5.9D-02, 6.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.767139 6 H px 141 -0.766997 7 H px
134 -0.615285 6 H px 144 0.615184 7 H px
25 -0.573842 1 C dxy 19 0.526156 1 C dxy
26 -0.508665 1 C dxz 12 -0.488410 1 C py
20 0.466474 1 C dxz 13 -0.432755 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.803649D+00
MO Center= -1.2D+00, -1.4D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.630097 2 O s 68 -3.469429 3 C s
43 1.962699 2 O s 84 1.938199 3 C dxz
69 1.802173 3 C px 83 -1.717663 3 C dxy
71 -1.342488 3 C pz 28 -1.238950 1 C dyz
70 1.189705 3 C py 86 1.165059 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.833186D+00
MO Center= -1.9D+00, -5.2D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.766162 1 C py 125 -0.710339 5 H py
122 0.702882 5 H py 13 0.678293 1 C pz
126 -0.629830 5 H pz 123 0.623361 5 H pz
25 -0.550047 1 C dxy 19 0.524035 1 C dxy
129 0.501287 6 H s 139 -0.501416 7 H s
Vector 118 Occ=0.000000D+00 E= 3.838055D+00
MO Center= -1.8D+00, -1.5D-02, 1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.057644 1 C s 28 0.912277 1 C dyz
13 0.829599 1 C pz 143 0.780512 7 H pz
146 -0.773142 7 H pz 132 -0.766667 6 H py
135 0.745300 6 H py 12 -0.734341 1 C py
97 0.670302 4 O s 84 0.598657 3 C dxz
Vector 119 Occ=0.000000D+00 E= 3.897014D+00
MO Center= -1.6D+00, -4.4D-01, 5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.201775 3 C s 39 3.100768 2 O s
43 2.315231 2 O s 97 -1.684085 4 O s
10 -1.489627 1 C s 69 1.395000 3 C px
71 -1.270028 3 C pz 11 -1.168221 1 C px
70 1.125570 3 C py 84 0.913563 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.270612D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.040187 1 C s 14 2.003031 1 C s
27 1.707881 1 C dyy 29 1.689701 1 C dzz
118 -1.165758 5 H s 128 -1.127126 6 H s
138 -1.127208 7 H s 10 -1.086154 1 C s
145 0.950294 7 H py 39 -0.943974 2 O s
Vector 121 Occ=0.000000D+00 E= 4.692460D+00
MO Center= 4.5D-01, -8.0D-02, 9.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.004965 2 O py 38 0.890583 2 O pz
41 -0.813052 2 O py 33 -0.790988 2 O py
42 -0.720525 2 O pz 34 -0.700960 2 O pz
95 0.672605 4 O py 96 0.596067 4 O pz
91 -0.534151 4 O py 130 -0.507599 6 H s
Vector 122 Occ=0.000000D+00 E= 4.766261D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.027455 4 O px 72 0.845137 3 C s
90 -0.810141 4 O px 96 0.791069 4 O pz
95 -0.700765 4 O py 40 -0.674211 2 O px
98 -0.618649 4 O px 92 -0.615431 4 O pz
73 -0.585464 3 C px 91 0.545173 4 O py
Vector 123 Occ=0.000000D+00 E= 4.775318D+00
MO Center= 7.0D-01, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.933112 4 O py 96 0.826621 4 O pz
91 -0.740554 4 O py 92 -0.656040 4 O pz
37 -0.587431 2 O py 38 -0.520673 2 O pz
33 0.461323 2 O py 99 -0.448376 4 O py
128 -0.434502 6 H s 138 0.434697 7 H s
Vector 124 Occ=0.000000D+00 E= 4.786136D+00
MO Center= -1.4D+00, -3.1D-02, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.087433 1 C py 9 0.963961 1 C pz
128 0.911682 6 H s 138 -0.911743 7 H s
142 0.816078 7 H py 133 0.784839 6 H pz
21 0.654937 1 C dyy 23 -0.654983 1 C dzz
19 -0.425010 1 C dxy 129 -0.411606 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830619D+00
MO Center= -1.6D+00, -4.5D-01, 5.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.409773 2 O s 118 -1.305355 5 H s
9 1.199269 1 C pz 22 -1.204507 1 C dyz
8 -1.063172 1 C py 68 0.922444 3 C s
123 0.742347 5 H pz 28 -0.709662 1 C dyz
82 -0.703897 3 C dxx 64 -0.676773 3 C s
Vector 126 Occ=0.000000D+00 E= 4.858581D+00
MO Center= -2.1D-02, -2.4D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.876573 2 O s 10 1.842960 1 C s
68 1.635654 3 C s 72 1.150928 3 C s
36 -1.045856 2 O px 32 0.827539 2 O px
38 -0.758764 2 O pz 39 -0.749917 2 O s
97 0.724967 4 O s 37 0.672312 2 O py
Vector 127 Occ=0.000000D+00 E= 5.728982D+00
MO Center= 5.4D-01, -1.9D-02, 2.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.920977 3 C px 67 -1.478859 3 C pz
68 1.362668 3 C s 36 1.329805 2 O px
66 1.310655 3 C py 64 -1.291477 3 C s
97 1.284819 4 O s 38 -1.043899 2 O pz
43 -1.010957 2 O s 37 0.925167 2 O py
Vector 128 Occ=0.000000D+00 E= 6.345699D+00
MO Center= 1.1D+00, 3.9D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.152348 3 C s 97 -6.289010 4 O s
82 5.299635 3 C dxx 84 -5.119313 3 C dxz
39 -4.557279 2 O s 83 4.537076 3 C dxy
68 -3.930266 3 C s 87 3.843895 3 C dzz
85 3.428920 3 C dyy 86 -3.428636 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409447D+00
MO Center= 1.5D+00, 6.2D-01, -7.0D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.961423 4 O dxy 107 0.851882 4 O dxz
108 -0.693046 4 O dyy 110 0.693111 4 O dzz
112 -0.477690 4 O dxy 113 -0.423244 4 O dxz
114 0.343413 4 O dyy 116 -0.343464 4 O dzz
48 -0.291386 2 O dxy 49 -0.258199 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.422112D+00
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.497062 4 O dyz 10 0.834025 1 C s
115 -0.781620 4 O dyz 107 -0.691618 4 O dxz
106 0.612659 4 O dxy 39 -0.481859 2 O s
105 -0.440873 4 O dxx 43 -0.427433 2 O s
11 0.369736 1 C px 108 0.310411 4 O dyy
Vector 131 Occ=0.000000D+00 E= 6.580091D+00
MO Center= 1.8D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.806972 2 O dyy 52 -0.807060 2 O dzz
48 -0.616705 2 O dxy 106 -0.582655 4 O dxy
49 -0.545864 2 O dxz 107 -0.516114 4 O dxz
56 -0.505712 2 O dyy 58 0.505681 2 O dzz
128 0.454409 6 H s 138 -0.454115 7 H s
Vector 132 Occ=0.000000D+00 E= 6.599291D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.596418 2 O s 64 -1.856845 3 C s
51 1.678586 2 O dyz 82 -1.609286 3 C dxx
84 1.306264 3 C dxz 57 -1.189403 2 O dyz
83 -1.157882 3 C dxy 68 1.151110 3 C s
97 1.141163 4 O s 87 -1.048052 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.664886D+00
MO Center= 4.9D-01, -4.3D-02, 4.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.181157 2 O dxy 49 1.046947 2 O dxz
54 -0.813200 2 O dxy 55 -0.720805 2 O dxz
106 -0.500403 4 O dxy 108 -0.483567 4 O dyy
110 0.483473 4 O dzz 107 -0.443552 4 O dxz
112 0.341387 4 O dxy 114 0.323578 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.827425D+00
MO Center= 1.1D+00, 3.7D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.117737 2 O s 43 0.988752 2 O s
97 -0.919415 4 O s 105 0.867090 4 O dxx
109 0.819313 4 O dyz 98 0.752165 4 O px
111 -0.721399 4 O dxx 82 -0.684281 3 C dxx
40 -0.650460 2 O px 69 0.650942 3 C px
Vector 135 Occ=0.000000D+00 E= 6.959621D+00
MO Center= 8.5D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.087094 3 C dxy 84 0.963247 3 C dxz
106 -0.861708 4 O dxy 112 0.854706 4 O dxy
107 -0.763461 4 O dxz 113 0.757128 4 O dxz
85 0.743432 3 C dyy 87 -0.743103 3 C dzz
54 0.657427 2 O dxy 48 -0.644722 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.014552D+00
MO Center= 4.9D-01, -3.1D-02, 3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.165379 4 O s 39 3.982069 2 O s
69 2.900116 3 C px 43 2.261940 2 O s
71 -2.190582 3 C pz 101 -2.163129 4 O s
40 1.966429 2 O px 70 1.941443 3 C py
65 1.747401 3 C px 55 -1.607058 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.106413D+00
MO Center= 8.2D-01, 1.9D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.402839 3 C s 97 2.263100 4 O s
64 1.322420 3 C s 79 -1.088556 3 C dyy
81 -1.035867 3 C dzz 43 -1.004549 2 O s
82 -1.004756 3 C dxx 85 -0.933783 3 C dyy
76 -0.922184 3 C dxx 87 -0.872516 3 C dzz
Vector 138 Occ=0.000000D+00 E= 7.121829D+00
MO Center= 2.1D-01, -2.1D-01, 2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.695230 2 O s 68 1.227916 3 C s
47 -1.073459 2 O dxx 6 -0.992724 1 C s
53 0.991604 2 O dxx 86 0.897783 3 C dyz
87 -0.889500 3 C dzz 85 -0.780734 3 C dyy
58 -0.724042 2 O dzz 56 -0.666527 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.517324D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.585056 1 C s 6 6.310885 1 C s
18 -3.161127 1 C dxx 21 -3.165914 1 C dyy
23 -3.165580 1 C dzz 29 -2.624563 1 C dzz
24 -2.608308 1 C dxx 27 -2.618722 1 C dyy
2 -1.795190 1 C s 68 -1.346813 3 C s
Vector 140 Occ=0.000000D+00 E= 8.680152D+00
MO Center= 7.3D-01, 1.6D-01, -1.8D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.785839 3 C s 64 4.273879 3 C s
82 -3.864032 3 C dxx 87 -3.595556 3 C dzz
85 -3.516566 3 C dyy 76 -3.081649 3 C dxx
81 -3.028444 3 C dzz 79 -3.010659 3 C dyy
43 -2.490049 2 O s 60 -1.693071 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742636D+01
MO Center= 1.0D+00, 3.1D-01, -3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.336480 4 O s 97 5.085735 4 O s
35 4.768184 2 O s 108 -2.698460 4 O dyy
110 -2.696741 4 O dzz 105 -2.682679 4 O dxx
39 2.301742 2 O s 114 -2.147173 4 O dyy
116 -2.136805 4 O dzz 111 -2.117009 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754925D+01
MO Center= 5.0D-01, -4.5D-02, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.251557 2 O s 97 -6.527788 4 O s
35 5.915710 2 O s 93 -4.091968 4 O s
50 -2.705381 2 O dyy 52 -2.706803 2 O dzz
47 -2.689056 2 O dxx 69 2.550367 3 C px
53 -2.453588 2 O dxx 56 -2.420111 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.468242D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.892025 1 C s 6 5.571795 1 C s
2 -4.481750 1 C s 24 -2.875486 1 C dxx
27 -2.769664 1 C dyy 29 -2.775245 1 C dzz
18 -2.738359 1 C dxx 21 -2.720373 1 C dyy
23 -2.719914 1 C dzz 1 2.527690 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514813D+01
MO Center= 7.4D-01, 1.6D-01, -1.8D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.342526 3 C s 64 5.018700 3 C s
60 -4.536416 3 C s 85 -3.366080 3 C dyy
87 -3.307509 3 C dzz 82 -3.174754 3 C dxx
43 -3.139306 2 O s 79 -2.769318 3 C dyy
81 -2.752369 3 C dzz 76 -2.694086 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.695356D+01
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.444811 4 O s 93 4.532473 4 O s
89 -3.696224 4 O s 35 3.111136 2 O s
31 -2.305325 2 O s 88 2.305273 4 O s
114 -2.070739 4 O dyy 116 -2.060587 4 O dzz
111 -2.040925 4 O dxx 105 -2.002737 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.762626D+01
MO Center= 3.9D-01, -1.2D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.573889 2 O s 97 -6.469919 4 O s
35 4.250601 2 O s 31 -3.742905 2 O s
69 2.738752 3 C px 93 -2.438145 4 O s
53 -2.402806 2 O dxx 56 -2.356977 2 O dyy
58 -2.352905 2 O dzz 89 2.330573 4 O s
center of mass
--------------
x = 0.25567432 y = 0.06443783 z = -0.07269950
moments of inertia (a.u.)
------------------
108.513174400968 -93.137402870719 105.079446791866
-93.137402870719 372.011910767873 47.841088896068
105.079446791866 47.841088896068 360.434749783171
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.103962 -1.694857 -1.694857 2.285751
1 0 1 0 -0.125940 -0.626236 -0.626236 1.126531
1 0 0 1 0.142041 0.706589 0.706589 -1.271137
2 2 0 0 -7.771788 -92.178388 -92.178388 176.584989
2 1 1 0 1.077357 -24.447335 -24.447335 49.972027
2 1 0 1 -1.215302 27.581850 27.581850 -56.379002
2 0 2 0 -14.179753 -20.947491 -20.947491 27.715229
2 0 1 1 -0.002478 12.238243 12.238243 -24.478964
2 0 0 2 -14.179298 -23.908989 -23.908989 33.638680
Line search:
step= 1.00 grad=-8.7D-04 hess= 4.6D-04 energy= -228.205673 mode=accept
new step= 1.00 predicted energy= -228.205673
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.62835640 -0.28611900 0.32276067
2 O 8.0000 -0.05559768 -0.42097339 0.47503378
3 C 6.0000 0.75496310 0.16667566 -0.18803625
4 O 8.0000 1.56394082 0.68855609 -0.77688741
5 H 1.0000 -1.95993407 -0.96893616 1.09289033
6 H 1.0000 -1.82838794 -0.61640570 -0.68856826
7 H 1.0000 -1.82849590 0.75747507 0.52950359
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.4328498222
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.2857510256 1.1265313882 -1.2711372155
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 82.4
Time prior to 1st pass: 82.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2056728225 -3.40D+02 1.78D-06 8.88D-08 83.1
d= 0,ls=0.0,diis 2 -228.2056728071 1.54D-08 1.19D-06 2.74D-07 83.7
Total DFT energy = -228.205672807115
One electron energy = -522.520844784648
Coulomb energy = 211.680225449568
Exchange-Corr. energy = -28.797903294252
Nuclear repulsion energy = 111.432849822217
Numeric. integr. density = 29.999999260213
Total iterative time = 1.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951929D+01
MO Center= -5.6D-02, -4.2D-01, 4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552707 2 O s 31 0.463229 2 O s
39 0.038315 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949176D+01
MO Center= 1.6D+00, 6.9D-01, -7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552643 4 O s 89 0.463395 4 O s
97 0.042597 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064777D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565007 3 C s 60 0.453149 3 C s
68 0.094463 3 C s 64 0.030945 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050673D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565191 1 C s 2 0.453493 1 C s
10 0.060040 1 C s 6 0.031878 1 C s
Vector 5 Occ=2.000000D+00 E=-1.455307D+00
MO Center= 5.0D-01, 5.3D-03, -6.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405498 2 O s 64 0.307266 3 C s
93 0.263058 4 O s 39 0.175340 2 O s
68 0.156419 3 C s 31 -0.135911 2 O s
60 -0.119290 3 C s 97 0.101735 4 O s
89 -0.091289 4 O s 30 -0.088656 2 O s
Vector 6 Occ=2.000000D+00 E=-1.417982D+00
MO Center= 8.9D-01, 2.6D-01, -3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.414130 4 O s 35 -0.318120 2 O s
97 0.253707 4 O s 39 -0.206076 2 O s
89 -0.141157 4 O s 61 0.114971 3 C px
65 0.108941 3 C px 31 0.105599 2 O s
88 -0.091678 4 O s 63 -0.085729 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.024346D+00
MO Center= -9.4D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.391025 1 C s 36 -0.219970 2 O px
64 -0.212483 3 C s 32 -0.149474 2 O px
2 -0.138219 1 C s 10 0.137295 1 C s
40 -0.119637 2 O px 1 -0.092007 1 C s
97 0.091928 4 O s 39 0.085080 2 O s
Vector 8 Occ=2.000000D+00 E=-8.526396D-01
MO Center= -6.5D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.318723 3 C s 39 -0.288992 2 O s
35 -0.269933 2 O s 6 0.258846 1 C s
97 -0.188555 4 O s 38 -0.146601 2 O pz
93 -0.137935 4 O s 36 0.132512 2 O px
37 0.129922 2 O py 10 0.112631 1 C s
Vector 9 Occ=2.000000D+00 E=-8.022531D-01
MO Center= 4.0D-01, 1.6D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.207281 2 O py 38 0.183707 2 O pz
66 0.181005 3 C py 41 0.163075 2 O py
67 0.160419 3 C pz 95 0.149871 4 O py
42 0.144527 2 O pz 33 0.139594 2 O py
96 0.132830 4 O pz 62 0.128895 3 C py
Vector 10 Occ=2.000000D+00 E=-8.004066D-01
MO Center= 1.8D-01, -5.0D-02, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.187458 2 O px 65 0.167706 3 C px
40 0.142076 2 O px 94 0.141829 4 O px
6 0.136197 1 C s 38 0.134524 2 O pz
32 0.123354 2 O px 67 0.121155 3 C pz
37 -0.119231 2 O py 61 0.116524 3 C px
Vector 11 Occ=2.000000D+00 E=-7.955019D-01
MO Center= 1.4D+00, 6.5D-01, -7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.345409 4 O s 93 0.319618 4 O s
94 0.230365 4 O px 64 -0.222066 3 C s
96 -0.180002 4 O pz 90 0.169456 4 O px
95 0.159531 4 O py 65 -0.136973 3 C px
92 -0.131636 4 O pz 98 0.121282 4 O px
Vector 12 Occ=2.000000D+00 E=-7.064762D-01
MO Center= -5.8D-01, 8.4D-02, -9.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185967 1 C py 95 -0.175619 4 O py
9 0.164814 1 C pz 128 -0.158856 6 H s
138 0.158884 7 H s 96 -0.155639 4 O pz
4 0.133139 1 C py 99 -0.126589 4 O py
91 -0.119302 4 O py 5 0.117996 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.960572D-01
MO Center= -4.0D-01, -8.8D-02, 9.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.188754 5 H s 94 -0.171375 4 O px
9 0.160712 1 C pz 96 -0.144220 4 O pz
8 -0.142437 1 C py 117 0.136879 5 H s
95 0.127809 4 O py 98 -0.121905 4 O px
90 -0.116525 4 O px 5 0.115925 1 C pz
Vector 14 Occ=2.000000D+00 E=-6.565050D-01
MO Center= -4.7D-01, -1.7D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170343 2 O pz 118 0.162819 5 H s
9 0.160111 1 C pz 94 0.160237 4 O px
37 0.150926 2 O py 8 -0.141880 1 C py
39 -0.131360 2 O s 42 -0.128511 2 O pz
36 -0.127444 2 O px 98 0.122049 4 O px
Vector 15 Occ=2.000000D+00 E=-6.354091D-01
MO Center= -1.1D-01, 5.8D-03, -6.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.228612 2 O py 38 0.202582 2 O pz
95 -0.188793 4 O py 41 0.186655 2 O py
96 -0.167299 4 O pz 42 0.165406 2 O pz
33 0.155049 2 O py 99 -0.140201 4 O py
34 0.137395 2 O pz 128 0.133149 6 H s
Vector 16 Occ=0.000000D+00 E=-2.975398D-01
MO Center= 9.5D-05, 1.8D-02, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.330417 1 C px 69 0.316348 3 C px
7 0.279897 1 C px 39 -0.278119 2 O s
65 0.224909 3 C px 10 0.216155 1 C s
67 0.201076 3 C pz 71 0.197786 3 C pz
6 0.196672 1 C s 3 0.180869 1 C px
Vector 17 Occ=0.000000D+00 E=-2.490413D-01
MO Center= -2.4D-02, 1.4D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.445786 2 O s 72 -0.402744 3 C s
68 -0.387937 3 C s 11 -0.289747 1 C px
97 0.257162 4 O s 35 0.218354 2 O s
15 -0.194852 1 C px 69 0.184096 3 C px
98 -0.177518 4 O px 120 -0.176949 5 H s
Vector 18 Occ=0.000000D+00 E=-2.457980D-01
MO Center= 7.3D-01, 2.0D-01, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.459888 3 C py 71 0.407487 3 C pz
66 0.325051 3 C py 67 0.288020 3 C pz
99 -0.249603 4 O py 100 -0.221184 4 O pz
41 -0.219444 2 O py 95 -0.204826 4 O py
62 0.201732 3 C py 42 -0.194384 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.660374D-01
MO Center= -1.0D+00, -2.1D-02, 2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.263661 1 C s 72 -0.873760 3 C s
10 0.849812 1 C s 130 -0.589236 6 H s
140 -0.589303 7 H s 11 0.381199 1 C px
15 0.323646 1 C px 43 -0.304406 2 O s
69 -0.305084 3 C px 40 0.279047 2 O px
Vector 20 Occ=0.000000D+00 E=-1.427939D-01
MO Center= -6.8D-01, -3.7D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.205927 1 C s 72 1.190024 3 C s
10 0.760993 1 C s 68 0.706073 3 C s
120 -0.699191 5 H s 130 -0.613205 6 H s
140 -0.613327 7 H s 119 -0.423679 5 H s
129 -0.414031 6 H s 139 -0.414098 7 H s
Vector 21 Occ=0.000000D+00 E=-1.220529D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.471601 6 H s 140 -1.471217 7 H s
74 -0.302370 3 C py 129 0.294702 6 H s
139 -0.294530 7 H s 16 0.283982 1 C py
75 -0.268268 3 C pz 17 0.251843 1 C pz
12 0.180494 1 C py 13 0.160096 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.189000D-01
MO Center= -9.2D-01, -5.7D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.431629 5 H s 130 -0.782795 6 H s
140 -0.783263 7 H s 68 0.448915 3 C s
75 0.438292 3 C pz 43 -0.421187 2 O s
74 -0.388683 3 C py 72 0.332759 3 C s
14 0.258286 1 C s 129 -0.215720 6 H s
Vector 23 Occ=0.000000D+00 E=-9.780762D-02
MO Center= -1.3D+00, -2.0D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.085878 5 H s 17 -1.695829 1 C pz
130 -1.562541 6 H s 140 -1.563390 7 H s
16 1.503985 1 C py 119 1.307249 5 H s
10 0.967109 1 C s 129 -0.784190 6 H s
139 -0.784631 7 H s 14 0.647487 1 C s
Vector 24 Occ=0.000000D+00 E=-8.170598D-02
MO Center= -9.3D-01, -2.2D-01, 2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.999130 6 H s 140 -2.998381 7 H s
16 1.713432 1 C py 17 1.519758 1 C pz
129 1.338819 6 H s 139 -1.338372 7 H s
74 0.568115 3 C py 12 0.507401 1 C py
75 0.503955 3 C pz 13 0.450073 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.749157D-02
MO Center= -7.5D-01, -4.0D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.592586 1 C py 17 1.411419 1 C pz
74 -0.878894 3 C py 129 0.871059 6 H s
139 -0.871123 7 H s 130 0.862575 6 H s
140 -0.862946 7 H s 75 -0.778603 3 C pz
12 0.274985 1 C py 13 0.243806 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.610986D-02
MO Center= -2.1D-01, 7.8D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.047030 4 O s 17 -1.087898 1 C pz
75 1.090676 3 C pz 16 0.963063 1 C py
74 -0.966246 3 C py 15 -0.940123 1 C px
39 -0.768741 2 O s 120 0.754936 5 H s
73 -0.665731 3 C px 130 -0.597671 6 H s
Vector 27 Occ=0.000000D+00 E=-5.834883D-02
MO Center= -6.6D-02, -2.1D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.856904 2 O s 68 -1.773824 3 C s
17 1.706361 1 C pz 73 -1.713650 3 C px
120 -1.656255 5 H s 15 -1.586341 1 C px
16 -1.513162 1 C py 72 1.334737 3 C s
14 -1.309796 1 C s 46 -0.723559 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.406759D-02
MO Center= -1.8D-01, 9.4D-02, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.415299 2 O s 73 1.633820 3 C px
14 -1.520159 1 C s 101 -1.247206 4 O s
130 1.105646 6 H s 140 1.106114 7 H s
15 -0.672641 1 C px 72 -0.663474 3 C s
17 0.588564 1 C pz 71 -0.573513 3 C pz
Vector 29 Occ=0.000000D+00 E=-2.421282D-02
MO Center= -1.3D+00, 1.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.188327 1 C s 72 -4.577940 3 C s
130 -2.662222 6 H s 140 -2.662080 7 H s
73 2.409784 3 C px 10 -1.834893 1 C s
15 1.674532 1 C px 68 -1.256096 3 C s
17 -0.842062 1 C pz 120 -0.820741 5 H s
Vector 30 Occ=0.000000D+00 E=-3.533319D-03
MO Center= -1.0D+00, -9.1D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.621427 3 C s 120 -4.315005 5 H s
15 -2.628394 1 C px 73 -2.013564 3 C px
17 1.419526 1 C pz 10 -1.406925 1 C s
16 -1.257614 1 C py 68 -1.029632 3 C s
119 1.024174 5 H s 101 -0.960278 4 O s
Vector 31 Occ=0.000000D+00 E= 5.345558D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.122762 6 H s 140 -5.123024 7 H s
16 1.919916 1 C py 17 1.701512 1 C pz
129 -1.401016 6 H s 139 1.400646 7 H s
12 -0.962443 1 C py 13 -0.853188 1 C pz
128 -0.389199 6 H s 138 0.389225 7 H s
Vector 32 Occ=0.000000D+00 E= 1.246336D-02
MO Center= -1.7D+00, -7.9D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.551171 5 H s 72 3.631222 3 C s
14 -3.136838 1 C s 130 -2.871730 6 H s
140 -2.872108 7 H s 17 -1.781675 1 C pz
16 1.579909 1 C py 10 -1.357261 1 C s
15 -1.147241 1 C px 73 -1.096644 3 C px
Vector 33 Occ=0.000000D+00 E= 1.594955D-02
MO Center= -5.2D-01, -1.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.560425 1 C s 68 5.384982 3 C s
72 4.553868 3 C s 43 -3.764992 2 O s
10 2.455700 1 C s 130 -2.284783 6 H s
140 -2.284076 7 H s 15 -1.991256 1 C px
119 -1.939249 5 H s 120 -1.909965 5 H s
Vector 34 Occ=0.000000D+00 E= 4.997905D-02
MO Center= 3.0D-01, 9.3D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.985454 6 H s 140 -2.984402 7 H s
16 1.928425 1 C py 17 1.710327 1 C pz
45 -1.304706 2 O py 46 -1.156452 2 O pz
103 0.897895 4 O py 104 0.796500 4 O pz
12 0.295693 1 C py 13 0.262175 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.326775D-02
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.609370 1 C s 72 -5.323127 3 C s
43 4.027363 2 O s 129 -3.239199 6 H s
139 -3.239916 7 H s 68 -2.740119 3 C s
10 2.716444 1 C s 46 -2.226104 2 O pz
15 2.197652 1 C px 45 1.973010 2 O py
Vector 36 Occ=0.000000D+00 E= 8.770797D-02
MO Center= -7.2D-02, -7.4D-03, 8.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.885966 1 C s 72 -5.807174 3 C s
43 -4.847258 2 O s 10 4.558316 1 C s
101 4.436159 4 O s 68 -3.941633 3 C s
119 -2.940943 5 H s 120 -2.660578 5 H s
15 2.483466 1 C px 73 2.488554 3 C px
Vector 37 Occ=0.000000D+00 E= 1.033693D-01
MO Center= 9.4D-02, -7.6D-01, 8.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.449087 3 C s 44 6.394175 2 O px
14 6.344050 1 C s 10 6.115110 1 C s
68 -5.145951 3 C s 15 2.560218 1 C px
11 1.593458 1 C px 6 -1.505700 1 C s
75 -1.382476 3 C pz 74 1.225513 3 C py
Vector 38 Occ=0.000000D+00 E= 1.069771D-01
MO Center= 9.5D-01, -3.3D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.445241 2 O s 14 -3.665882 1 C s
68 -2.406951 3 C s 73 -1.801576 3 C px
72 1.437196 3 C s 15 -1.403831 1 C px
75 -1.341351 3 C pz 104 1.209428 4 O pz
74 1.191668 3 C py 120 1.193093 5 H s
Vector 39 Occ=0.000000D+00 E= 1.092906D-01
MO Center= 7.9D-01, 6.1D-02, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.658978 6 H s 140 -2.658870 7 H s
74 1.999051 3 C py 75 1.773754 3 C pz
45 -1.691884 2 O py 46 -1.501344 2 O pz
103 -1.499946 4 O py 16 1.342385 1 C py
104 -1.331307 4 O pz 17 1.190126 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.357685D-01
MO Center= 1.3D+00, 1.0D+00, -1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.787649 4 O s 68 -4.546439 3 C s
14 -4.144173 1 C s 72 -3.007962 3 C s
10 -1.941265 1 C s 75 1.756334 3 C pz
74 -1.556610 3 C py 73 -1.355476 3 C px
69 -1.300622 3 C px 44 -1.153172 2 O px
Vector 41 Occ=0.000000D+00 E= 1.429922D-01
MO Center= 9.5D-01, 1.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.572233 2 O s 72 -10.268487 3 C s
68 -8.004791 3 C s 73 6.412158 3 C px
14 3.215683 1 C s 102 -2.799642 4 O px
15 2.529597 1 C px 120 1.567572 5 H s
46 -1.547143 2 O pz 69 1.511537 3 C px
Vector 42 Occ=0.000000D+00 E= 2.035784D-01
MO Center= -1.1D+00, -2.6D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.574108 6 H s 139 -1.573874 7 H s
128 -1.000746 6 H s 138 1.000605 7 H s
16 0.987349 1 C py 17 0.875441 1 C pz
12 -0.679934 1 C py 74 -0.629282 3 C py
13 -0.602924 1 C pz 75 -0.557526 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.249326D-01
MO Center= -1.6D+00, 7.8D-02, -8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.398872 3 C s 14 -2.984167 1 C s
17 2.581494 1 C pz 119 -2.588827 5 H s
16 -2.290146 1 C py 120 -2.287054 5 H s
72 2.127189 3 C s 39 -1.993988 2 O s
129 1.707088 6 H s 139 1.708131 7 H s
Vector 44 Occ=0.000000D+00 E= 2.577862D-01
MO Center= -1.1D+00, -2.1D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.789423 6 H s 140 -1.787622 7 H s
16 1.692003 1 C py 17 1.501985 1 C pz
129 1.001841 6 H s 139 -1.000892 7 H s
45 -0.630242 2 O py 46 -0.559958 2 O pz
70 0.543685 3 C py 83 -0.520660 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.810257D-01
MO Center= -8.8D-01, 5.0D-02, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.038618 1 C s 43 -5.087227 2 O s
14 3.357005 1 C s 68 3.102770 3 C s
6 -2.951832 1 C s 72 2.898471 3 C s
11 2.560728 1 C px 129 -1.948223 6 H s
139 -1.948845 7 H s 27 -1.611621 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.201440D-01
MO Center= -1.2D+00, -2.8D-01, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.316930 1 C s 68 -8.622953 3 C s
10 6.920720 1 C s 72 -3.477419 3 C s
129 -3.335397 6 H s 139 -3.334485 7 H s
69 3.301377 3 C px 44 2.857568 2 O px
120 -2.769449 5 H s 43 2.736514 2 O s
Vector 47 Occ=0.000000D+00 E= 3.337228D-01
MO Center= -2.2D+00, -1.8D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.279168 1 C s 6 -5.117767 1 C s
24 -2.953017 1 C dxx 129 -2.742803 6 H s
139 -2.742210 7 H s 29 -2.591425 1 C dzz
27 -2.572498 1 C dyy 119 -1.909478 5 H s
72 -1.884708 3 C s 14 -1.830893 1 C s
Vector 48 Occ=0.000000D+00 E= 3.433181D-01
MO Center= -5.3D-01, 7.4D-02, -8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.619579 6 H s 140 -2.615946 7 H s
12 -1.966834 1 C py 129 -1.896099 6 H s
139 1.898130 7 H s 13 -1.746155 1 C pz
16 1.293759 1 C py 17 1.148261 1 C pz
70 1.141055 3 C py 71 1.010321 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.500060D-01
MO Center= -1.9D+00, -6.0D-01, 6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.837839 1 C s 119 -4.933181 5 H s
43 -4.106038 2 O s 10 3.957634 1 C s
140 -2.581391 7 H s 13 2.564980 1 C pz
130 -2.576564 6 H s 68 2.359208 3 C s
120 2.292529 5 H s 12 -2.277952 1 C py
Vector 50 Occ=0.000000D+00 E= 3.679150D-01
MO Center= -6.3D-01, 9.6D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.320715 1 C py 129 2.212787 6 H s
139 -2.213129 7 H s 13 2.059450 1 C pz
130 -1.817119 6 H s 140 1.815196 7 H s
70 1.429224 3 C py 71 1.267045 3 C pz
128 0.843943 6 H s 138 -0.843233 7 H s
Vector 51 Occ=0.000000D+00 E= 3.910358D-01
MO Center= -4.0D-01, -1.2D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.720837 3 C s 14 7.800824 1 C s
43 -6.821916 2 O s 64 -4.969784 3 C s
101 -4.142246 4 O s 82 -2.847651 3 C dxx
87 -2.450901 3 C dzz 85 -2.390605 3 C dyy
120 -2.046817 5 H s 129 -1.892649 6 H s
Vector 52 Occ=0.000000D+00 E= 4.255204D-01
MO Center= 7.7D-01, 4.4D-01, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.220680 3 C s 101 -10.901566 4 O s
69 6.060685 3 C px 97 -5.440423 4 O s
14 -5.244189 1 C s 71 -4.865054 3 C pz
70 4.311505 3 C py 72 3.936632 3 C s
43 3.603147 2 O s 64 -3.551341 3 C s
Vector 53 Occ=0.000000D+00 E= 4.408063D-01
MO Center= 5.0D-01, -4.1D-01, 4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.938309 3 C s 43 -9.951148 2 O s
72 7.094774 3 C s 14 -5.713821 1 C s
44 -5.240403 2 O px 64 -4.785812 3 C s
71 3.505274 3 C pz 70 -3.106479 3 C py
10 -2.544796 1 C s 46 2.499578 2 O pz
Vector 54 Occ=0.000000D+00 E= 4.603707D-01
MO Center= -2.8D-01, -1.6D-02, 1.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.917169 1 C py 45 -0.872114 2 O py
13 0.812578 1 C pz 46 -0.773155 2 O pz
83 0.663099 3 C dxy 84 0.588066 3 C dxz
129 0.532988 6 H s 139 -0.533508 7 H s
70 0.436983 3 C py 85 -0.406218 3 C dyy
Vector 55 Occ=0.000000D+00 E= 5.032806D-01
MO Center= -1.2D-01, -2.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.558033 1 C s 43 -6.996904 2 O s
6 -4.253233 1 C s 44 4.155807 2 O px
11 3.419085 1 C px 27 -2.265814 1 C dyy
29 -2.250944 1 C dzz 24 -2.072330 1 C dxx
69 -1.512449 3 C px 39 -1.381246 2 O s
Vector 56 Occ=0.000000D+00 E= 5.418145D-01
MO Center= -2.7D-01, -1.8D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.472732 2 O s 69 5.188007 3 C px
39 4.852757 2 O s 68 -3.794824 3 C s
101 -3.621902 4 O s 14 -3.181703 1 C s
71 -3.045123 3 C pz 70 2.699087 3 C py
97 -1.375492 4 O s 10 -1.252677 1 C s
Vector 57 Occ=0.000000D+00 E= 5.939142D-01
MO Center= 6.2D-01, 2.0D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.611642 2 O s 68 -5.291889 3 C s
69 5.093925 3 C px 101 -4.500251 4 O s
71 -3.872588 3 C pz 97 -3.626602 4 O s
70 3.432121 3 C py 39 3.151613 2 O s
10 2.351233 1 C s 14 -2.244600 1 C s
Vector 58 Occ=0.000000D+00 E= 6.071141D-01
MO Center= -1.8D+00, -2.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.739838 7 H pz 135 0.716097 6 H py
125 -0.511905 5 H py 126 -0.453741 5 H pz
136 -0.241108 6 H pz 145 -0.153584 7 H py
83 -0.078612 3 C dxy 84 -0.069647 3 C dxz
27 0.065430 1 C dyy 29 -0.065111 1 C dzz
Vector 59 Occ=0.000000D+00 E= 6.600790D-01
MO Center= 1.3D-01, 3.8D-02, -4.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.139454 3 C dxy 84 1.009191 3 C dxz
85 0.865133 3 C dyy 87 -0.864473 3 C dzz
128 -0.785220 6 H s 138 0.784733 7 H s
99 -0.686575 4 O py 25 0.629178 1 C dxy
100 -0.608840 4 O pz 26 0.558238 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.672313D-01
MO Center= 2.2D-01, -5.8D-02, 6.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.258171 4 O s 64 -4.317893 3 C s
82 -3.780848 3 C dxx 14 -3.711774 1 C s
43 -3.648856 2 O s 101 2.923536 4 O s
39 2.816040 2 O s 69 -2.626430 3 C px
84 2.494580 3 C dxz 72 2.320901 3 C s
Vector 61 Occ=0.000000D+00 E= 7.484614D-01
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.438426 1 C py 13 1.275032 1 C pz
128 1.032465 6 H s 138 -1.032449 7 H s
45 -0.737122 2 O py 41 0.680376 2 O py
46 -0.653371 2 O pz 42 0.603240 2 O pz
99 -0.547424 4 O py 100 -0.485421 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.815345D-01
MO Center= -5.4D-01, -1.7D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.771273 3 C s 43 -5.924646 2 O s
10 2.890631 1 C s 39 -2.750689 2 O s
14 1.862177 1 C s 69 -1.707199 3 C px
86 -1.405244 3 C dyz 84 -1.340086 3 C dxz
71 1.263648 3 C pz 83 1.187127 3 C dxy
Vector 63 Occ=0.000000D+00 E= 7.909282D-01
MO Center= 2.2D-01, -1.0D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.279127 2 O s 97 5.351132 4 O s
43 -4.463847 2 O s 72 3.303325 3 C s
101 -2.859274 4 O s 35 -2.122533 2 O s
64 -2.107743 3 C s 14 1.949319 1 C s
98 -1.319274 4 O px 93 -1.304959 4 O s
Vector 64 Occ=0.000000D+00 E= 8.205675D-01
MO Center= -8.6D-01, -1.4D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.955015 1 C s 72 -2.426731 3 C s
44 2.215274 2 O px 101 -2.115423 4 O s
118 1.967074 5 H s 40 -1.655298 2 O px
73 1.638386 3 C px 64 1.397963 3 C s
10 1.297504 1 C s 15 1.251429 1 C px
Vector 65 Occ=0.000000D+00 E= 8.209751D-01
MO Center= 7.3D-01, 4.2D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.497340 4 O py 100 1.329777 4 O pz
103 -1.057806 4 O py 12 0.993506 1 C py
104 -0.937904 4 O pz 13 0.885585 1 C pz
25 0.714631 1 C dxy 41 -0.647542 2 O py
26 0.629064 1 C dxz 74 0.613484 3 C py
Vector 66 Occ=0.000000D+00 E= 8.536151D-01
MO Center= 1.0D+00, 4.2D-01, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151889 2 O s 98 2.949250 4 O px
101 -2.864944 4 O s 64 2.534965 3 C s
73 2.234596 3 C px 97 -1.844096 4 O s
69 1.680796 3 C px 87 1.581207 3 C dzz
14 1.527940 1 C s 85 1.428777 3 C dyy
Vector 67 Occ=0.000000D+00 E= 8.618427D-01
MO Center= 6.5D-01, 4.4D-01, -4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.275471 4 O s 72 -2.932450 3 C s
39 2.642251 2 O s 68 -2.231313 3 C s
10 -2.168373 1 C s 40 -1.968542 2 O px
100 1.478958 4 O pz 99 -1.310911 4 O py
69 -1.128972 3 C px 14 1.081397 1 C s
Vector 68 Occ=0.000000D+00 E= 8.742403D-01
MO Center= -7.1D-01, -2.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.813980 6 H s 138 -1.813571 7 H s
12 1.639248 1 C py 130 -1.605717 6 H s
140 1.605813 7 H s 13 1.452955 1 C pz
16 -1.198912 1 C py 17 -1.063380 1 C pz
27 0.903764 1 C dyy 29 -0.904275 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.885208D-01
MO Center= -2.0D-01, -1.2D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.455335 3 C s 10 -4.492922 1 C s
14 -2.687915 1 C s 40 -2.537105 2 O px
11 -1.640219 1 C px 39 -1.468112 2 O s
46 1.472041 2 O pz 129 1.411406 6 H s
139 1.411850 7 H s 69 -1.394612 3 C px
Vector 70 Occ=0.000000D+00 E= 9.065366D-01
MO Center= -4.8D-01, -2.2D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.994666 4 O s 68 -6.273128 3 C s
43 3.889635 2 O s 118 -2.456776 5 H s
72 -2.268963 3 C s 13 2.110380 1 C pz
28 -1.900199 1 C dyz 12 -1.871308 1 C py
42 -1.880415 2 O pz 41 1.667092 2 O py
Vector 71 Occ=0.000000D+00 E= 9.508128D-01
MO Center= -2.3D-01, -1.5D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.535329 1 C dxy 26 1.361216 1 C dxz
41 -1.363848 2 O py 42 -1.209649 2 O pz
45 0.824551 2 O py 130 -0.788124 6 H s
140 0.788382 7 H s 46 0.730672 2 O pz
134 0.686819 6 H px 144 -0.686492 7 H px
Vector 72 Occ=0.000000D+00 E= 9.782720D-01
MO Center= -1.7D+00, -2.4D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.357208 1 C s 14 6.425511 1 C s
11 4.441220 1 C px 97 -3.478125 4 O s
43 -2.996256 2 O s 119 -2.043303 5 H s
40 2.017444 2 O px 44 1.934790 2 O px
6 -1.867325 1 C s 69 1.784684 3 C px
Vector 73 Occ=0.000000D+00 E= 1.082546D+00
MO Center= -4.6D-01, -1.5D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.004558 3 C s 97 5.453312 4 O s
39 -4.105301 2 O s 69 -4.092327 3 C px
43 -3.960065 2 O s 64 -3.808144 3 C s
40 2.821474 2 O px 87 -2.647026 3 C dzz
85 -2.457239 3 C dyy 71 1.915882 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.092408D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.726983 1 C dyy 29 -1.726124 1 C dzz
125 1.311373 5 H py 126 1.163078 5 H pz
129 -1.117686 6 H s 139 1.119660 7 H s
12 -1.075518 1 C py 13 -0.950696 1 C pz
25 0.899210 1 C dxy 128 0.884214 6 H s
Vector 75 Occ=0.000000D+00 E= 1.127857D+00
MO Center= -1.5D+00, -1.4D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.042386 4 O s 28 -3.873573 1 C dyz
43 -3.652382 2 O s 69 -3.299231 3 C px
71 2.472666 3 C pz 101 2.296163 4 O s
39 -2.260020 2 O s 70 -2.191590 3 C py
64 -1.571064 3 C s 118 -1.417106 5 H s
Vector 76 Occ=0.000000D+00 E= 1.186403D+00
MO Center= 6.3D-01, 3.1D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.299072 3 C s 39 13.736733 2 O s
97 -10.522449 4 O s 101 -9.997151 4 O s
69 9.268112 3 C px 71 -7.293914 3 C pz
70 6.464822 3 C py 64 -5.703929 3 C s
87 -4.222642 3 C dzz 82 -4.156684 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.188773D+00
MO Center= -1.8D+00, -2.8D-02, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.419928 6 H s 138 -3.421966 7 H s
12 3.022512 1 C py 13 2.676965 1 C pz
129 2.291245 6 H s 139 -2.290722 7 H s
145 2.137062 7 H py 136 2.077542 6 H pz
8 1.662679 1 C py 130 -1.521433 6 H s
Vector 78 Occ=0.000000D+00 E= 1.199421D+00
MO Center= -1.6D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.800087 5 H s 10 3.537798 1 C s
13 -2.446820 1 C pz 119 2.372849 5 H s
28 2.298880 1 C dyz 68 -2.245854 3 C s
12 2.169807 1 C py 126 -1.856512 5 H pz
125 1.646061 5 H py 129 -1.562334 6 H s
Vector 79 Occ=0.000000D+00 E= 1.239609D+00
MO Center= -1.4D+00, -3.5D-01, 3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.791954 1 C s 6 -7.842040 1 C s
43 -6.774156 2 O s 68 6.731724 3 C s
27 -6.410595 1 C dyy 29 -6.368744 1 C dzz
24 -5.272014 1 C dxx 97 4.305540 4 O s
64 -2.618073 3 C s 69 -2.555433 3 C px
Vector 80 Occ=0.000000D+00 E= 1.264974D+00
MO Center= 1.6D-01, -5.0D-02, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.051703 3 C s 97 11.263867 4 O s
43 -11.181933 2 O s 64 -8.454212 3 C s
69 -7.110455 3 C px 39 -6.193502 2 O s
82 -6.060525 3 C dxx 87 -5.890866 3 C dzz
85 -5.843501 3 C dyy 71 5.566596 3 C pz
Vector 81 Occ=0.000000D+00 E= 1.295323D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.854715 4 O dxy 113 0.757320 4 O dxz
25 -0.717892 1 C dxy 12 -0.640930 1 C py
26 -0.636263 1 C dxz 128 -0.612022 6 H s
138 0.611300 7 H s 114 -0.607054 4 O dyy
116 0.606774 4 O dzz 13 -0.567905 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.340119D+00
MO Center= 9.9D-01, 4.7D-01, -5.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.935099 1 C s 39 -2.346148 2 O s
68 -2.006759 3 C s 10 1.809488 1 C s
6 1.684181 1 C s 115 -1.242040 4 O dyz
64 1.101911 3 C s 128 -1.052980 6 H s
138 -1.053083 7 H s 24 1.022868 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.358920D+00
MO Center= -1.6D+00, -2.4D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.539067 1 C s 10 -5.015367 1 C s
27 4.614228 1 C dyy 29 4.580466 1 C dzz
14 3.816752 1 C s 11 -3.581992 1 C px
128 -3.561551 6 H s 138 -3.562160 7 H s
118 -3.309773 5 H s 145 2.378203 7 H py
Vector 84 Occ=0.000000D+00 E= 1.534718D+00
MO Center= -1.6D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.283655 1 C dxy 26 1.137169 1 C dxz
12 0.807526 1 C py 41 -0.785614 2 O py
54 0.761680 2 O dxy 13 0.716189 1 C pz
42 -0.696056 2 O pz 56 -0.697737 2 O dyy
58 0.697780 2 O dzz 55 0.674521 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.552715D+00
MO Center= -1.4D-01, -2.0D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.827426 3 C s 10 1.758169 1 C s
6 -1.679987 1 C s 24 -1.596621 1 C dxx
57 -1.548510 2 O dyz 64 -1.522668 3 C s
40 -1.430491 2 O px 39 1.378734 2 O s
97 1.318704 4 O s 82 -1.281815 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.661959D+00
MO Center= 4.0D-01, -3.6D-02, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.183436 2 O dxy 55 1.048904 2 O dxz
25 0.880849 1 C dxy 26 0.780679 1 C dxz
128 -0.504901 6 H s 138 0.504614 7 H s
112 -0.489933 4 O dxy 114 -0.477153 4 O dyy
116 0.477143 4 O dzz 113 -0.434178 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.745342D+00
MO Center= -4.9D-02, -1.3D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.004786 2 O s 43 1.994960 2 O s
11 -1.501815 1 C px 68 -1.447527 3 C s
40 -1.355617 2 O px 14 -1.321725 1 C s
24 -1.294084 1 C dxx 6 -1.177366 1 C s
35 -0.854418 2 O s 58 -0.858230 2 O dzz
Vector 88 Occ=0.000000D+00 E= 2.053889D+00
MO Center= 5.2D-01, 5.9D-02, -6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.561289 4 O s 39 10.205921 2 O s
84 8.793997 3 C dxz 64 -8.394978 3 C s
83 -7.794019 3 C dxy 82 -7.670057 3 C dxx
86 5.608221 3 C dyz 87 -4.693152 3 C dzz
85 -4.014440 3 C dyy 98 -3.560775 4 O px
Vector 89 Occ=0.000000D+00 E= 2.115297D+00
MO Center= 6.7D-01, 2.6D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.399602 2 O s 86 3.902486 3 C dyz
64 -3.224270 3 C s 40 3.123961 2 O px
87 -2.964278 3 C dzz 85 -2.493715 3 C dyy
84 2.289471 3 C dxz 98 -2.256830 4 O px
83 -2.031378 3 C dxy 69 1.760754 3 C px
Vector 90 Occ=0.000000D+00 E= 2.121103D+00
MO Center= 8.3D-01, 2.2D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.660932 3 C dxy 84 2.361023 3 C dxz
85 1.771800 3 C dyy 87 -1.774862 3 C dzz
99 -1.536364 4 O py 41 1.443455 2 O py
100 -1.361919 4 O pz 42 1.278671 2 O pz
112 1.189224 4 O dxy 113 1.053900 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.200192D+00
MO Center= 2.5D-01, -1.6D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.410116 2 O s 68 -5.571414 3 C s
43 3.196585 2 O s 69 2.643628 3 C px
71 -2.039879 3 C pz 40 2.019340 2 O px
42 -1.874937 2 O pz 70 1.807884 3 C py
41 1.661751 2 O py 35 -1.588937 2 O s
Vector 92 Occ=0.000000D+00 E= 2.321780D+00
MO Center= -1.4D+00, -4.8D-02, 5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.511878 6 H s 138 -2.511101 7 H s
12 1.382581 1 C py 13 1.226598 1 C pz
127 -1.029575 6 H s 137 1.029283 7 H s
136 0.858117 6 H pz 145 0.857876 7 H py
8 0.675589 1 C py 16 -0.616755 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383600D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.997008 4 O s 39 -8.882393 2 O s
69 -6.927806 3 C px 43 -6.083163 2 O s
101 5.469464 4 O s 71 5.343753 3 C pz
70 -4.735963 3 C py 98 -3.239348 4 O px
65 -2.370009 3 C px 40 -2.275815 2 O px
Vector 94 Occ=0.000000D+00 E= 2.504682D+00
MO Center= -1.1D+00, -2.7D-01, 3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.078563 4 O s 82 -3.464716 3 C dxx
118 3.349405 5 H s 64 -2.898936 3 C s
84 2.809531 3 C dxz 83 -2.489987 3 C dxy
39 1.958072 2 O s 14 -1.713665 1 C s
13 -1.672606 1 C pz 100 1.493692 4 O pz
Vector 95 Occ=0.000000D+00 E= 2.525863D+00
MO Center= 4.5D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.429236 3 C py 67 1.265241 3 C pz
128 -1.070789 6 H s 138 1.069869 7 H s
62 -0.909368 3 C py 70 -0.840515 3 C py
63 -0.805247 3 C pz 12 -0.758885 1 C py
71 -0.745057 3 C pz 13 -0.673406 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.541758D+00
MO Center= 5.5D-01, 1.1D-01, -1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.525042 4 O s 69 -2.038769 3 C px
118 1.619015 5 H s 10 1.501496 1 C s
67 1.416171 3 C pz 66 -1.253629 3 C py
98 -1.191206 4 O px 101 1.177836 4 O s
39 -1.121548 2 O s 64 -0.981501 3 C s
Vector 97 Occ=0.000000D+00 E= 2.698874D+00
MO Center= -3.7D-01, -4.1D-01, 4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.898256 2 O s 14 3.182598 1 C s
43 -2.903128 2 O s 58 -2.339590 2 O dzz
56 -2.308580 2 O dyy 53 -2.197796 2 O dxx
101 -1.515516 4 O s 10 1.437807 1 C s
97 1.413247 4 O s 35 -1.354777 2 O s
Vector 98 Occ=0.000000D+00 E= 2.761759D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.477840 1 C s 118 -3.880030 5 H s
128 -3.813074 6 H s 138 -3.812865 7 H s
14 -3.447608 1 C s 39 -2.823042 2 O s
27 2.466751 1 C dyy 29 2.460105 1 C dzz
24 2.266515 1 C dxx 145 1.452108 7 H py
Vector 99 Occ=0.000000D+00 E= 2.820876D+00
MO Center= 1.2D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.733307 4 O s 39 -3.104167 2 O s
111 -2.478329 4 O dxx 116 -2.416979 4 O dzz
114 -2.378198 4 O dyy 93 -1.774865 4 O s
65 1.701103 3 C px 101 -1.477023 4 O s
69 -1.395515 3 C px 67 -1.280353 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.832028D+00
MO Center= 3.2D-01, 9.4D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.988406 3 C dxy 78 0.876428 3 C dxz
128 0.647572 6 H s 138 -0.646451 7 H s
79 -0.568873 3 C dyy 81 0.568778 3 C dzz
27 0.430155 1 C dyy 29 -0.430464 1 C dzz
83 -0.351527 3 C dxy 85 0.340762 3 C dyy
Vector 101 Occ=0.000000D+00 E= 2.876091D+00
MO Center= -1.6D+00, -2.1D-01, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.055185 6 H s 138 -2.055887 7 H s
12 0.976112 1 C py 25 -0.941400 1 C dxy
8 0.888691 1 C py 13 0.865204 1 C pz
19 0.861908 1 C dxy 26 -0.834232 1 C dxz
27 0.829311 1 C dyy 29 -0.829104 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.908345D+00
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.670155 6 H s 138 2.669712 7 H s
6 -1.777542 1 C s 39 1.582835 2 O s
28 -1.481506 1 C dyz 27 -1.196933 1 C dyy
82 -1.036347 3 C dxx 29 -1.018351 1 C dzz
43 0.916549 2 O s 84 0.893601 3 C dxz
Vector 103 Occ=0.000000D+00 E= 2.951160D+00
MO Center= -5.5D-01, -9.0D-02, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.248399 4 O s 118 -3.530184 5 H s
6 2.579217 1 C s 128 -2.275911 6 H s
138 -2.276213 7 H s 39 -2.064306 2 O s
29 1.628897 1 C dzz 27 1.495069 1 C dyy
69 -1.487677 3 C px 43 -1.298488 2 O s
Vector 104 Occ=0.000000D+00 E= 3.038605D+00
MO Center= -2.2D-01, -5.9D-02, 6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.356674 1 C dyz 6 1.155879 1 C s
128 -1.140471 6 H s 138 -1.139957 7 H s
43 1.099471 2 O s 10 -0.994873 1 C s
7 -0.806819 1 C px 27 0.754178 1 C dyy
76 -0.752987 3 C dxx 65 0.712014 3 C px
Vector 105 Occ=0.000000D+00 E= 3.069235D+00
MO Center= -3.5D-01, -9.4D-03, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.936457 1 C dxy 26 0.830107 1 C dxz
79 0.685464 3 C dyy 81 -0.685043 3 C dzz
19 -0.673642 1 C dxy 20 -0.597050 1 C dxz
54 0.399981 2 O dxy 8 -0.381041 1 C py
12 0.380133 1 C py 55 0.354145 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.090201D+00
MO Center= -9.3D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.627247 1 C s 97 -4.506728 4 O s
40 3.098874 2 O px 69 2.605696 3 C px
11 2.551484 1 C px 6 -2.250478 1 C s
71 -1.911445 3 C pz 29 -1.778723 1 C dzz
27 -1.762639 1 C dyy 70 1.694034 3 C py
Vector 107 Occ=0.000000D+00 E= 3.164553D+00
MO Center= -1.9D-01, -2.0D-03, 2.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.028868 3 C dxy 78 0.911832 3 C dxz
27 -0.685658 1 C dyy 29 0.685390 1 C dzz
25 -0.544501 1 C dxy 19 0.519999 1 C dxy
26 -0.481687 1 C dxz 20 0.460257 1 C dxz
128 -0.449264 6 H s 138 0.449736 7 H s
Vector 108 Occ=0.000000D+00 E= 3.221350D+00
MO Center= -1.2D+00, -2.2D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.045375 4 O s 39 -3.710598 2 O s
69 -2.619433 3 C px 64 -1.683698 3 C s
14 1.435348 1 C s 71 1.427126 3 C pz
26 1.304548 1 C dxz 43 -1.308851 2 O s
87 -1.278479 3 C dzz 70 -1.265015 3 C py
Vector 109 Occ=0.000000D+00 E= 3.272160D+00
MO Center= -9.0D-01, -2.7D-01, 3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.409480 4 O s 39 8.178913 2 O s
69 4.325225 3 C px 71 -3.202221 3 C pz
118 2.965810 5 H s 70 2.838018 3 C py
43 2.649363 2 O s 9 -1.961308 1 C pz
65 1.867931 3 C px 28 1.807032 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.310802D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.361103 6 H s 138 -3.361713 7 H s
8 2.666587 1 C py 9 2.363386 1 C pz
12 1.974051 1 C py 13 1.749819 1 C pz
145 1.580254 7 H py 136 1.542459 6 H pz
27 1.417038 1 C dyy 29 -1.416894 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.398094D+00
MO Center= 2.1D-02, -3.4D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.837635 2 O s 97 -7.740661 4 O s
69 4.605117 3 C px 71 -3.550596 3 C pz
70 3.146733 3 C py 101 -3.061008 4 O s
68 3.029892 3 C s 65 2.872458 3 C px
42 -2.295224 2 O pz 43 2.262547 2 O s
Vector 112 Occ=0.000000D+00 E= 3.461476D+00
MO Center= -7.8D-01, -8.3D-02, 9.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.758807 4 O s 39 2.623889 2 O s
68 2.358298 3 C s 28 -1.813259 1 C dyz
118 -1.582332 5 H s 40 1.561865 2 O px
13 1.415724 1 C pz 14 -1.406551 1 C s
128 1.396361 6 H s 138 1.395678 7 H s
Vector 113 Occ=0.000000D+00 E= 3.552376D+00
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.729445 7 H pz 132 0.705286 6 H py
122 -0.528702 5 H py 146 -0.524174 7 H pz
135 -0.505293 6 H py 123 -0.468725 5 H pz
125 0.389023 5 H py 126 0.344804 5 H pz
133 -0.244494 6 H pz 136 0.188194 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.653206D+00
MO Center= -3.2D-01, -1.1D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.383832 2 O s 97 -2.557947 4 O s
84 2.411738 3 C dxz 83 -2.137498 3 C dxy
68 -1.825603 3 C s 69 1.620782 3 C px
86 1.553003 3 C dyz 71 -1.306329 3 C pz
28 -1.284799 1 C dyz 78 -1.167677 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.686913D+00
MO Center= -1.8D+00, -5.9D-02, 6.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.767135 6 H px 141 -0.766992 7 H px
134 -0.615284 6 H px 144 0.615182 7 H px
25 -0.573859 1 C dxy 19 0.526173 1 C dxy
26 -0.508680 1 C dxz 12 -0.488406 1 C py
20 0.466489 1 C dxz 13 -0.432752 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.803661D+00
MO Center= -1.2D+00, -1.4D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.630062 2 O s 68 -3.469240 3 C s
43 1.962618 2 O s 84 1.938172 3 C dxz
69 1.802155 3 C px 83 -1.717639 3 C dxy
71 -1.342460 3 C pz 28 -1.239012 1 C dyz
70 1.189681 3 C py 86 1.165038 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.833201D+00
MO Center= -1.9D+00, -5.2D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.766138 1 C py 125 -0.710343 5 H py
122 0.702888 5 H py 13 0.678269 1 C pz
126 -0.629834 5 H pz 123 0.623366 5 H pz
25 -0.550054 1 C dxy 19 0.524049 1 C dxy
129 0.501276 6 H s 139 -0.501406 7 H s
Vector 118 Occ=0.000000D+00 E= 3.838064D+00
MO Center= -1.8D+00, -1.5D-02, 1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.057697 1 C s 28 0.912315 1 C dyz
13 0.829538 1 C pz 143 0.780491 7 H pz
146 -0.773121 7 H pz 132 -0.766646 6 H py
135 0.745277 6 H py 12 -0.734285 1 C py
97 0.670328 4 O s 84 0.598663 3 C dxz
Vector 119 Occ=0.000000D+00 E= 3.897025D+00
MO Center= -1.6D+00, -4.4D-01, 5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.201912 3 C s 39 3.100854 2 O s
43 2.315291 2 O s 97 -1.684044 4 O s
10 -1.489551 1 C s 69 1.395035 3 C px
71 -1.270057 3 C pz 11 -1.168185 1 C px
70 1.125595 3 C py 84 0.913626 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.270627D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.040181 1 C s 14 2.003007 1 C s
27 1.707874 1 C dyy 29 1.689694 1 C dzz
118 -1.165767 5 H s 128 -1.127117 6 H s
138 -1.127199 7 H s 10 -1.086141 1 C s
145 0.950287 7 H py 39 -0.943980 2 O s
Vector 121 Occ=0.000000D+00 E= 4.692448D+00
MO Center= 4.5D-01, -8.0D-02, 9.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.005008 2 O py 38 0.890622 2 O pz
41 -0.813068 2 O py 33 -0.791021 2 O py
42 -0.720540 2 O pz 34 -0.700989 2 O pz
95 0.672545 4 O py 96 0.596014 4 O pz
91 -0.534103 4 O py 130 -0.507617 6 H s
Vector 122 Occ=0.000000D+00 E= 4.766257D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.027446 4 O px 72 0.845094 3 C s
90 -0.810133 4 O px 96 0.791064 4 O pz
95 -0.700761 4 O py 40 -0.674212 2 O px
98 -0.618630 4 O px 92 -0.615428 4 O pz
73 -0.585447 3 C px 91 0.545170 4 O py
Vector 123 Occ=0.000000D+00 E= 4.775315D+00
MO Center= 7.0D-01, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.933379 4 O py 96 0.826858 4 O pz
91 -0.740765 4 O py 92 -0.656228 4 O pz
37 -0.587599 2 O py 38 -0.520823 2 O pz
33 0.461467 2 O py 99 -0.448477 4 O py
128 -0.433829 6 H s 138 0.434024 7 H s
Vector 124 Occ=0.000000D+00 E= 4.786148D+00
MO Center= -1.4D+00, -3.2D-02, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.087747 1 C py 9 0.964239 1 C pz
128 0.912003 6 H s 138 -0.912064 7 H s
142 0.816319 7 H py 133 0.785070 6 H pz
21 0.655131 1 C dyy 23 -0.655177 1 C dzz
19 -0.425123 1 C dxy 129 -0.411755 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830639D+00
MO Center= -1.6D+00, -4.5D-01, 5.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.409652 2 O s 118 -1.305286 5 H s
9 1.199226 1 C pz 22 -1.204474 1 C dyz
8 -1.063134 1 C py 68 0.922755 3 C s
123 0.742343 5 H pz 28 -0.709622 1 C dyz
82 -0.703982 3 C dxx 64 -0.676909 3 C s
Vector 126 Occ=0.000000D+00 E= 4.858572D+00
MO Center= -2.1D-02, -2.4D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.876549 2 O s 10 1.842916 1 C s
68 1.635503 3 C s 72 1.150909 3 C s
36 -1.045819 2 O px 32 0.827504 2 O px
38 -0.758720 2 O pz 39 -0.750203 2 O s
97 0.724983 4 O s 37 0.672273 2 O py
Vector 127 Occ=0.000000D+00 E= 5.728975D+00
MO Center= 5.4D-01, -1.9D-02, 2.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.920976 3 C px 67 -1.478857 3 C pz
68 1.362706 3 C s 36 1.329815 2 O px
66 1.310654 3 C py 64 -1.291526 3 C s
97 1.284862 4 O s 38 -1.043904 2 O pz
43 -1.010966 2 O s 37 0.925172 2 O py
Vector 128 Occ=0.000000D+00 E= 6.345695D+00
MO Center= 1.1D+00, 3.9D-01, -4.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.152333 3 C s 97 -6.288994 4 O s
82 5.299634 3 C dxx 84 -5.119306 3 C dxz
39 -4.557285 2 O s 83 4.537069 3 C dxy
68 -3.930267 3 C s 87 3.843894 3 C dzz
85 3.428920 3 C dyy 86 -3.428632 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409442D+00
MO Center= 1.5D+00, 6.2D-01, -7.0D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.961414 4 O dxy 107 0.851874 4 O dxz
108 -0.693046 4 O dyy 110 0.693112 4 O dzz
112 -0.477685 4 O dxy 113 -0.423239 4 O dxz
114 0.343413 4 O dyy 116 -0.343465 4 O dzz
48 -0.291399 2 O dxy 49 -0.258211 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.422108D+00
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.497062 4 O dyz 10 0.834021 1 C s
115 -0.781618 4 O dyz 107 -0.691618 4 O dxz
106 0.612659 4 O dxy 39 -0.481915 2 O s
105 -0.440868 4 O dxx 43 -0.427429 2 O s
11 0.369738 1 C px 108 0.310409 4 O dyy
Vector 131 Occ=0.000000D+00 E= 6.580078D+00
MO Center= 1.8D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.806971 2 O dyy 52 -0.807059 2 O dzz
48 -0.616718 2 O dxy 106 -0.582652 4 O dxy
49 -0.545875 2 O dxz 107 -0.516111 4 O dxz
56 -0.505714 2 O dyy 58 0.505683 2 O dzz
128 0.454414 6 H s 138 -0.454120 7 H s
Vector 132 Occ=0.000000D+00 E= 6.599278D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.596463 2 O s 64 -1.856863 3 C s
51 1.678595 2 O dyz 82 -1.609321 3 C dxx
84 1.306281 3 C dxz 57 -1.189416 2 O dyz
83 -1.157897 3 C dxy 68 1.151114 3 C s
97 1.141172 4 O s 87 -1.048056 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.664877D+00
MO Center= 4.9D-01, -4.3D-02, 4.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.181153 2 O dxy 49 1.046943 2 O dxz
54 -0.813203 2 O dxy 55 -0.720808 2 O dxz
106 -0.500401 4 O dxy 108 -0.483563 4 O dyy
110 0.483469 4 O dzz 107 -0.443549 4 O dxz
112 0.341381 4 O dxy 114 0.323573 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.827420D+00
MO Center= 1.1D+00, 3.7D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.117705 2 O s 43 0.988745 2 O s
97 -0.919436 4 O s 105 0.867093 4 O dxx
109 0.819313 4 O dyz 98 0.752172 4 O px
111 -0.721405 4 O dxx 82 -0.684244 3 C dxx
40 -0.650467 2 O px 69 0.650937 3 C px
Vector 135 Occ=0.000000D+00 E= 6.959614D+00
MO Center= 8.5D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.087095 3 C dxy 84 0.963248 3 C dxz
106 -0.861722 4 O dxy 112 0.854715 4 O dxy
107 -0.763473 4 O dxz 113 0.757136 4 O dxz
85 0.743433 3 C dyy 87 -0.743104 3 C dzz
54 0.657420 2 O dxy 48 -0.644712 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.014543D+00
MO Center= 4.9D-01, -3.1D-02, 3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.165288 4 O s 39 3.982097 2 O s
69 2.900099 3 C px 43 2.261899 2 O s
71 -2.190571 3 C pz 101 -2.163142 4 O s
40 1.966460 2 O px 70 1.941433 3 C py
65 1.747412 3 C px 55 -1.607083 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.106412D+00
MO Center= 8.2D-01, 1.9D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.402520 3 C s 97 2.263186 4 O s
64 1.322384 3 C s 79 -1.088463 3 C dyy
81 -1.035773 3 C dzz 43 -1.004552 2 O s
82 -1.004783 3 C dxx 85 -0.933582 3 C dyy
76 -0.922124 3 C dxx 87 -0.872289 3 C dzz
Vector 138 Occ=0.000000D+00 E= 7.121821D+00
MO Center= 2.1D-01, -2.1D-01, 2.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.695335 2 O s 68 1.228384 3 C s
47 -1.073422 2 O dxx 6 -0.992639 1 C s
53 0.991497 2 O dxx 86 0.897689 3 C dyz
87 -0.889674 3 C dzz 85 -0.780919 3 C dyy
58 -0.724070 2 O dzz 56 -0.666565 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.517366D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.585053 1 C s 6 6.310879 1 C s
18 -3.161122 1 C dxx 21 -3.165910 1 C dyy
23 -3.165576 1 C dzz 29 -2.624561 1 C dzz
24 -2.608306 1 C dxx 27 -2.618720 1 C dyy
2 -1.795189 1 C s 68 -1.347023 3 C s
Vector 140 Occ=0.000000D+00 E= 8.680169D+00
MO Center= 7.3D-01, 1.6D-01, -1.8D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.785837 3 C s 64 4.273886 3 C s
82 -3.864023 3 C dxx 87 -3.595553 3 C dzz
85 -3.516564 3 C dyy 76 -3.081648 3 C dxx
81 -3.028444 3 C dzz 79 -3.010659 3 C dyy
43 -2.490064 2 O s 60 -1.693072 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742635D+01
MO Center= 1.0D+00, 3.1D-01, -3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.336277 4 O s 97 5.085411 4 O s
35 4.768477 2 O s 108 -2.698364 4 O dyy
110 -2.696645 4 O dzz 105 -2.682583 4 O dxx
39 2.302099 2 O s 114 -2.147082 4 O dyy
116 -2.136714 4 O dzz 111 -2.116921 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754924D+01
MO Center= 5.0D-01, -4.5D-02, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.251439 2 O s 97 -6.528038 4 O s
35 5.915474 2 O s 93 -4.092281 4 O s
50 -2.705284 2 O dyy 52 -2.706706 2 O dzz
47 -2.688961 2 O dxx 69 2.550395 3 C px
53 -2.453513 2 O dxx 56 -2.420038 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.468248D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.892014 1 C s 6 5.571788 1 C s
2 -4.481747 1 C s 24 -2.875483 1 C dxx
27 -2.769661 1 C dyy 29 -2.775242 1 C dzz
18 -2.738356 1 C dxx 21 -2.720369 1 C dyy
23 -2.719911 1 C dzz 1 2.527689 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514816D+01
MO Center= 7.4D-01, 1.6D-01, -1.8D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.342516 3 C s 64 5.018698 3 C s
60 -4.536413 3 C s 85 -3.366076 3 C dyy
87 -3.307506 3 C dzz 82 -3.174750 3 C dxx
43 -3.139309 2 O s 79 -2.769316 3 C dyy
81 -2.752367 3 C dzz 76 -2.694084 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.695354D+01
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.444717 4 O s 93 4.532438 4 O s
89 -3.696190 4 O s 35 3.111199 2 O s
31 -2.305380 2 O s 88 2.305252 4 O s
114 -2.070716 4 O dyy 116 -2.060564 4 O dzz
111 -2.040903 4 O dxx 105 -2.002718 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.762624D+01
MO Center= 3.9D-01, -1.2D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.573868 2 O s 97 -6.470000 4 O s
35 4.250557 2 O s 31 -3.742872 2 O s
69 2.738765 3 C px 93 -2.438211 4 O s
53 -2.402789 2 O dxx 56 -2.356961 2 O dyy
58 -2.352889 2 O dzz 89 2.330627 4 O s
center of mass
--------------
x = 0.25567432 y = 0.06443783 z = -0.07269950
moments of inertia (a.u.)
------------------
108.513174400968 -93.137402870719 105.079446791866
-93.137402870719 372.011910767873 47.841088896068
105.079446791866 47.841088896068 360.434749783171
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.104011 -1.694881 -1.694881 2.285751
1 0 1 0 -0.125975 -0.626253 -0.626253 1.126531
1 0 0 1 0.142080 0.706609 0.706609 -1.271137
2 2 0 0 -7.771928 -92.178458 -92.178458 176.584989
2 1 1 0 1.077227 -24.447400 -24.447400 49.972027
2 1 0 1 -1.215155 27.581924 27.581924 -56.379002
2 0 2 0 -14.180089 -20.947659 -20.947659 27.715229
2 0 1 1 -0.002299 12.238332 12.238332 -24.478964
2 0 0 2 -14.179676 -23.909178 -23.909178 33.638680
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.077147 -0.540687 0.609929 -0.002526 0.000795 -0.000898
2 O -0.105064 -0.795524 0.897684 0.002523 0.000354 -0.000398
3 C 1.426673 0.314971 -0.355337 0.000872 0.001232 -0.001391
4 O 2.955420 1.301182 -1.468104 -0.003558 -0.002061 0.002326
5 H -3.703738 -1.831024 2.065263 0.000532 -0.000123 0.000139
6 H -3.455152 -1.164838 -1.301205 0.001078 -0.000231 -0.000006
7 H -3.455356 1.431420 1.000617 0.001078 0.000034 0.000228
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.65 |
----------------------------------------
| WALL | 0.01 | 0.75 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -228.20567281 -4.0D-04 0.00471 0.00136 0.02462 0.04708 86.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.58586 -0.00007
2 Stretch 1 5 1.08133 0.00001
3 Stretch 1 6 1.08254 -0.00012
4 Stretch 1 7 1.08254 -0.00012
5 Stretch 2 3 1.20083 -0.00274
6 Stretch 3 4 1.12852 -0.00471
7 Bend 1 2 3 125.08492 -0.00106
8 Bend 2 1 5 100.48763 -0.00031
9 Bend 2 1 6 104.30080 -0.00081
10 Bend 2 1 7 104.29957 -0.00081
11 Bend 4 2 1 126.70357 -0.00059
12 Bend 5 1 6 114.58445 0.00041
13 Bend 5 1 7 114.58447 0.00041
14 Bend 6 1 7 116.00078 0.00059
15 Torsion 2 1 3 4 -179.99974 0.00000
16 Torsion 3 2 1 5 179.98709 -0.00000
17 Torsion 3 2 1 6 61.05186 -0.00004
18 Torsion 3 2 1 7 -61.07808 0.00004
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 88.6
Time prior to 1st pass: 88.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2056263085 -3.39D+02 1.48D-04 7.46D-04 89.3
d= 0,ls=0.0,diis 2 -228.2057249981 -9.87D-05 2.33D-05 2.23D-05 89.9
d= 0,ls=0.0,diis 3 -228.2057244720 5.26D-07 1.59D-05 3.34D-05 90.6
d= 0,ls=0.0,diis 4 -228.2057267853 -2.31D-06 6.44D-06 7.40D-06 91.2
d= 0,ls=0.0,diis 5 -228.2057274040 -6.19D-07 1.79D-06 4.32D-07 91.9
Total DFT energy = -228.205727404034
One electron energy = -522.170026930571
Coulomb energy = 211.506753075112
Exchange-Corr. energy = -28.793904432429
Nuclear repulsion energy = 111.251450883854
Numeric. integr. density = 29.999999376066
Total iterative time = 3.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951942D+01
MO Center= -5.4D-02, -4.2D-01, 4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552708 2 O s 31 0.463232 2 O s
39 0.038264 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949166D+01
MO Center= 1.6D+00, 6.9D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552643 4 O s 89 0.463400 4 O s
97 0.042422 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064805D+01
MO Center= 7.6D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565013 3 C s 60 0.453157 3 C s
68 0.094414 3 C s 64 0.030829 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050677D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565193 1 C s 2 0.453495 1 C s
10 0.060145 1 C s 6 0.031797 1 C s
Vector 5 Occ=2.000000D+00 E=-1.454298D+00
MO Center= 5.0D-01, 6.2D-03, -7.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406272 2 O s 64 0.306810 3 C s
93 0.262622 4 O s 39 0.176829 2 O s
68 0.156334 3 C s 31 -0.136161 2 O s
60 -0.119083 3 C s 97 0.101153 4 O s
89 -0.091059 4 O s 30 -0.088816 2 O s
Vector 6 Occ=2.000000D+00 E=-1.416903D+00
MO Center= 9.0D-01, 2.6D-01, -3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.414776 4 O s 35 -0.317568 2 O s
97 0.254337 4 O s 39 -0.206196 2 O s
89 -0.141336 4 O s 61 0.115554 3 C px
65 0.109762 3 C px 31 0.105425 2 O s
88 -0.091788 4 O s 63 -0.084903 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.024069D+00
MO Center= -9.4D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390480 1 C s 36 -0.219818 2 O px
64 -0.212637 3 C s 32 -0.149386 2 O px
2 -0.138201 1 C s 10 0.138357 1 C s
40 -0.119208 2 O px 1 -0.091990 1 C s
97 0.091674 4 O s 39 0.086479 2 O s
Vector 8 Occ=2.000000D+00 E=-8.526641D-01
MO Center= -6.6D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.317777 3 C s 39 -0.287412 2 O s
35 -0.268385 2 O s 6 0.261004 1 C s
97 -0.187225 4 O s 38 -0.144496 2 O pz
93 -0.137390 4 O s 36 0.135107 2 O px
37 0.128058 2 O py 10 0.113507 1 C s
Vector 9 Occ=2.000000D+00 E=-8.013393D-01
MO Center= 4.1D-01, 1.8D-02, -2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.207635 2 O py 38 0.184023 2 O pz
66 0.181143 3 C py 41 0.163477 2 O py
67 0.160544 3 C pz 95 0.149864 4 O py
42 0.144886 2 O pz 33 0.139846 2 O py
96 0.132824 4 O pz 62 0.128907 3 C py
Vector 10 Occ=2.000000D+00 E=-7.999004D-01
MO Center= 2.0D-01, -4.7D-02, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.188327 2 O px 65 0.162774 3 C px
94 0.147850 4 O px 40 0.143183 2 O px
38 0.134964 2 O pz 6 0.133711 1 C s
67 0.124552 3 C pz 32 0.123829 2 O px
37 -0.119625 2 O py 61 0.112781 3 C px
Vector 11 Occ=2.000000D+00 E=-7.952100D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.344946 4 O s 93 0.318987 4 O s
94 0.227991 4 O px 64 -0.221539 3 C s
96 -0.181505 4 O pz 90 0.167874 4 O px
95 0.160861 4 O py 65 -0.143048 3 C px
92 -0.132481 4 O pz 98 0.119332 4 O px
Vector 12 Occ=2.000000D+00 E=-7.057052D-01
MO Center= -5.9D-01, 8.2D-02, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186151 1 C py 95 -0.175298 4 O py
9 0.164977 1 C pz 128 -0.158872 6 H s
138 0.158900 7 H s 96 -0.155352 4 O pz
4 0.133272 1 C py 99 -0.126440 4 O py
91 -0.119082 4 O py 5 0.118114 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.956420D-01
MO Center= -4.0D-01, -8.9D-02, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.188943 5 H s 94 -0.169042 4 O px
9 0.161756 1 C pz 96 -0.145102 4 O pz
8 -0.143363 1 C py 117 0.136969 5 H s
95 0.128590 4 O py 98 -0.120317 4 O px
5 0.116666 1 C pz 90 -0.114913 4 O px
Vector 14 Occ=2.000000D+00 E=-6.560185D-01
MO Center= -4.6D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170502 2 O pz 118 0.162522 5 H s
9 0.159521 1 C pz 94 0.160039 4 O px
37 0.151069 2 O py 8 -0.141357 1 C py
39 -0.130197 2 O s 42 -0.128940 2 O pz
36 -0.126653 2 O px 98 0.122174 4 O px
Vector 15 Occ=2.000000D+00 E=-6.352050D-01
MO Center= -1.1D-01, 7.9D-03, -8.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.228148 2 O py 38 0.202172 2 O pz
95 -0.189093 4 O py 41 0.186283 2 O py
96 -0.167564 4 O pz 42 0.165077 2 O pz
33 0.154744 2 O py 99 -0.140499 4 O py
34 0.137125 2 O pz 128 0.132770 6 H s
Vector 16 Occ=0.000000D+00 E=-2.979802D-01
MO Center= -7.8D-04, 1.7D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.330295 1 C px 69 0.312564 3 C px
7 0.280066 1 C px 39 -0.279501 2 O s
65 0.221822 3 C px 10 0.217209 1 C s
67 0.202229 3 C pz 6 0.199222 1 C s
71 0.199030 3 C pz 3 0.181163 1 C px
Vector 17 Occ=0.000000D+00 E=-2.495361D-01
MO Center= -1.5D-02, 1.5D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.446567 2 O s 72 -0.395754 3 C s
68 -0.385774 3 C s 11 -0.290580 1 C px
97 0.256900 4 O s 35 0.219282 2 O s
15 -0.194992 1 C px 69 0.183078 3 C px
98 -0.178177 4 O px 120 -0.174342 5 H s
Vector 18 Occ=0.000000D+00 E=-2.462535D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458821 3 C py 71 0.406614 3 C pz
66 0.325214 3 C py 67 0.288202 3 C pz
99 -0.249183 4 O py 100 -0.220821 4 O pz
41 -0.219079 2 O py 95 -0.204791 4 O py
62 0.201952 3 C py 42 -0.194145 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.662456D-01
MO Center= -1.0D+00, -2.6D-02, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.266197 1 C s 72 -0.872621 3 C s
10 0.856469 1 C s 130 -0.588725 6 H s
140 -0.588784 7 H s 11 0.373025 1 C px
15 0.313201 1 C px 69 -0.303681 3 C px
43 -0.300510 2 O s 40 0.275622 2 O px
Vector 20 Occ=0.000000D+00 E=-1.428148D-01
MO Center= -6.7D-01, -3.7D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.190870 1 C s 72 1.192373 3 C s
10 0.747407 1 C s 120 -0.708893 5 H s
68 0.700331 3 C s 130 -0.603936 6 H s
140 -0.604074 7 H s 119 -0.429581 5 H s
129 -0.407252 6 H s 139 -0.407327 7 H s
Vector 21 Occ=0.000000D+00 E=-1.218338D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.469717 6 H s 140 -1.469323 7 H s
74 -0.304584 3 C py 129 0.291919 6 H s
139 -0.291743 7 H s 16 0.280293 1 C py
75 -0.270233 3 C pz 17 0.248572 1 C pz
12 0.178797 1 C py 13 0.158591 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.188184D-01
MO Center= -9.2D-01, -5.7D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.429351 5 H s 130 -0.783899 6 H s
140 -0.784385 7 H s 68 0.444630 3 C s
75 0.437119 3 C pz 43 -0.417834 2 O s
74 -0.387647 3 C py 72 0.330301 3 C s
14 0.257553 1 C s 129 -0.213000 6 H s
Vector 23 Occ=0.000000D+00 E=-9.755186D-02
MO Center= -1.3D+00, -2.1D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.085769 5 H s 17 -1.695032 1 C pz
130 -1.571145 6 H s 140 -1.571999 7 H s
16 1.503280 1 C py 119 1.305091 5 H s
10 0.967729 1 C s 129 -0.788901 6 H s
139 -0.789341 7 H s 14 0.650413 1 C s
Vector 24 Occ=0.000000D+00 E=-8.180401D-02
MO Center= -9.2D-01, -2.1D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.974646 6 H s 140 -2.973904 7 H s
16 1.685292 1 C py 17 1.494803 1 C pz
129 1.320740 6 H s 139 -1.320301 7 H s
74 0.572940 3 C py 75 0.508241 3 C pz
12 0.501167 1 C py 13 0.444545 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.717347D-02
MO Center= -7.6D-01, -4.2D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.631909 1 C py 17 1.445652 1 C pz
130 0.934789 6 H s 140 -0.935560 7 H s
129 0.896683 6 H s 139 -0.896962 7 H s
74 -0.872657 3 C py 75 -0.772385 3 C pz
12 0.281461 1 C py 13 0.249483 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.630889D-02
MO Center= -2.7D-01, 7.6D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.014470 4 O s 75 1.065052 3 C pz
17 -1.052249 1 C pz 15 -0.994845 1 C px
74 -0.942944 3 C py 16 0.930299 1 C py
39 -0.765183 2 O s 120 0.744878 5 H s
73 -0.659728 3 C px 130 -0.583820 6 H s
Vector 27 Occ=0.000000D+00 E=-5.851543D-02
MO Center= -2.0D-01, -2.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.977038 2 O s 68 -1.787059 3 C s
17 1.759303 1 C pz 120 -1.680642 5 H s
73 -1.606024 3 C px 15 -1.567562 1 C px
16 -1.560168 1 C py 14 -1.383933 1 C s
72 1.258568 3 C s 46 -0.745359 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.429893D-02
MO Center= 3.3D-02, 1.4D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.311853 2 O s 73 1.739705 3 C px
14 -1.443292 1 C s 101 -1.332296 4 O s
130 1.102159 6 H s 140 1.102599 7 H s
72 -0.714192 3 C s 71 -0.570523 3 C pz
75 -0.563827 3 C pz 15 -0.546432 1 C px
Vector 29 Occ=0.000000D+00 E=-2.417774D-02
MO Center= -1.3D+00, 1.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.180920 1 C s 72 -4.549703 3 C s
130 -2.658874 6 H s 140 -2.658718 7 H s
73 2.396650 3 C px 10 -1.811168 1 C s
15 1.641450 1 C px 68 -1.247731 3 C s
120 -0.845586 5 H s 17 -0.830076 1 C pz
Vector 30 Occ=0.000000D+00 E=-3.686274D-03
MO Center= -1.0D+00, -9.1D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.522131 3 C s 120 -4.338797 5 H s
15 -2.609583 1 C px 73 -1.980642 3 C px
17 1.430183 1 C pz 10 -1.382576 1 C s
16 -1.267065 1 C py 68 -1.070470 3 C s
119 0.994226 5 H s 101 -0.952519 4 O s
Vector 31 Occ=0.000000D+00 E= 5.507510D-03
MO Center= -2.0D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.126166 6 H s 140 -5.126510 7 H s
16 1.921459 1 C py 17 1.702849 1 C pz
129 -1.400685 6 H s 139 1.400356 7 H s
12 -0.960253 1 C py 13 -0.851226 1 C pz
128 -0.388120 6 H s 138 0.388152 7 H s
Vector 32 Occ=0.000000D+00 E= 1.262172D-02
MO Center= -1.8D+00, -7.7D-01, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.477997 5 H s 72 3.685973 3 C s
130 -2.931876 6 H s 140 -2.932111 7 H s
14 -2.899756 1 C s 17 -1.765885 1 C pz
16 1.565859 1 C py 10 -1.284636 1 C s
15 -1.207887 1 C px 73 -1.122112 3 C px
Vector 33 Occ=0.000000D+00 E= 1.611567D-02
MO Center= -5.0D-01, -1.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.620852 1 C s 68 5.414103 3 C s
72 4.434936 3 C s 43 -3.820479 2 O s
10 2.496541 1 C s 130 -2.200387 6 H s
140 -2.199638 7 H s 120 -2.036897 5 H s
15 -1.965938 1 C px 119 -1.911857 5 H s
Vector 34 Occ=0.000000D+00 E= 5.015505D-02
MO Center= 3.1D-01, 9.1D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.953424 6 H s 140 -2.952365 7 H s
16 1.920440 1 C py 17 1.703274 1 C pz
45 -1.307761 2 O py 46 -1.159111 2 O pz
103 0.897149 4 O py 104 0.795883 4 O pz
12 0.301140 1 C py 13 0.267006 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.270887D-02
MO Center= -1.3D-01, 2.2D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.169518 1 C s 72 -4.807221 3 C s
43 4.357249 2 O s 129 -2.995860 6 H s
139 -2.996599 7 H s 10 2.444282 1 C s
101 -2.342296 4 O s 68 -2.312691 3 C s
46 -2.228287 2 O pz 45 1.974831 2 O py
Vector 36 Occ=0.000000D+00 E= 8.801687D-02
MO Center= -2.8D-01, -8.4D-02, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.122301 1 C s 72 -6.359096 3 C s
10 4.898095 1 C s 43 -4.502909 2 O s
101 4.216337 4 O s 68 -4.170690 3 C s
119 -3.107518 5 H s 15 2.707922 1 C px
73 2.679640 3 C px 120 -2.655967 5 H s
Vector 37 Occ=0.000000D+00 E= 1.041574D-01
MO Center= 3.3D-01, -7.7D-01, 8.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.359017 2 O px 72 -6.054748 3 C s
10 5.919820 1 C s 14 5.483604 1 C s
68 -5.360136 3 C s 15 2.304097 1 C px
11 1.575654 1 C px 75 -1.509498 3 C pz
6 -1.462711 1 C s 74 1.338119 3 C py
Vector 38 Occ=0.000000D+00 E= 1.072940D-01
MO Center= 7.3D-01, -3.2D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.555345 2 O s 14 4.381071 1 C s
72 -2.104800 3 C s 10 1.869342 1 C s
73 1.875742 3 C px 68 1.795147 3 C s
15 1.687322 1 C px 120 -1.312839 5 H s
75 1.177785 3 C pz 104 -1.176949 4 O pz
Vector 39 Occ=0.000000D+00 E= 1.094074D-01
MO Center= 7.9D-01, 6.5D-02, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.632632 6 H s 140 -2.632448 7 H s
74 1.989230 3 C py 75 1.764963 3 C pz
45 -1.690447 2 O py 46 -1.500166 2 O pz
103 -1.499385 4 O py 16 1.335795 1 C py
104 -1.330883 4 O pz 17 1.184442 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.354843D-01
MO Center= 1.2D+00, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.776991 4 O s 68 -5.029975 3 C s
14 -3.845618 1 C s 72 -3.633019 3 C s
10 -2.003355 1 C s 75 1.645583 3 C pz
74 -1.458451 3 C py 43 1.441029 2 O s
102 -1.311478 4 O px 69 -1.207369 3 C px
Vector 41 Occ=0.000000D+00 E= 1.430064D-01
MO Center= 1.1D+00, 1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.422664 2 O s 72 -10.012601 3 C s
68 -7.663760 3 C s 73 6.505583 3 C px
14 3.518683 1 C s 102 -2.736565 4 O px
15 2.556076 1 C px 69 1.578459 3 C px
75 -1.538738 3 C pz 46 -1.523807 2 O pz
Vector 42 Occ=0.000000D+00 E= 2.034325D-01
MO Center= -1.1D+00, -2.6D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.578313 6 H s 139 -1.578042 7 H s
128 -1.003807 6 H s 138 1.003660 7 H s
16 0.978329 1 C py 17 0.867509 1 C pz
12 -0.683380 1 C py 74 -0.628184 3 C py
13 -0.605991 1 C pz 75 -0.556555 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.251183D-01
MO Center= -1.6D+00, 8.0D-02, -9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.470386 3 C s 14 -2.982383 1 C s
17 2.592493 1 C pz 119 -2.585530 5 H s
16 -2.299906 1 C py 120 -2.295853 5 H s
72 2.171215 3 C s 39 -2.023600 2 O s
129 1.700235 6 H s 139 1.701304 7 H s
Vector 44 Occ=0.000000D+00 E= 2.594788D-01
MO Center= -1.1D+00, -2.1D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.772346 6 H s 140 -1.770506 7 H s
16 1.682372 1 C py 17 1.493381 1 C pz
129 1.004275 6 H s 139 -1.003138 7 H s
45 -0.625910 2 O py 46 -0.556238 2 O pz
70 0.542855 3 C py 83 -0.517237 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.795839D-01
MO Center= -8.8D-01, 4.9D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.006869 1 C s 43 -5.143230 2 O s
14 3.219804 1 C s 68 3.173863 3 C s
6 -2.954894 1 C s 72 2.904797 3 C s
11 2.566891 1 C px 129 -1.906475 6 H s
139 -1.907203 7 H s 27 -1.614375 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.213849D-01
MO Center= -1.2D+00, -3.0D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.653438 1 C s 68 -8.480415 3 C s
10 6.256112 1 C s 72 -3.424457 3 C s
69 3.260109 3 C px 129 -3.242383 6 H s
139 -3.241447 7 H s 44 2.863650 2 O px
120 -2.817334 5 H s 64 2.721703 3 C s
Vector 47 Occ=0.000000D+00 E= 3.344101D-01
MO Center= -2.2D+00, -1.5D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.580505 1 C s 6 -5.195048 1 C s
24 -2.996472 1 C dxx 129 -2.914755 6 H s
139 -2.914010 7 H s 29 -2.631819 1 C dzz
27 -2.609464 1 C dyy 72 -2.094915 3 C s
119 -1.915541 5 H s 15 1.497038 1 C px
Vector 48 Occ=0.000000D+00 E= 3.437872D-01
MO Center= -5.4D-01, 7.3D-02, -8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.626939 6 H s 140 -2.622938 7 H s
12 -1.969082 1 C py 129 -1.896709 6 H s
139 1.898932 7 H s 13 -1.748553 1 C pz
16 1.297762 1 C py 17 1.152019 1 C pz
70 1.141714 3 C py 71 1.010729 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.497251D-01
MO Center= -1.9D+00, -6.2D-01, 7.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.640654 1 C s 119 -4.933793 5 H s
10 4.112837 1 C s 43 -4.116569 2 O s
13 2.569439 1 C pz 130 -2.550396 6 H s
140 -2.555745 7 H s 68 2.409460 3 C s
120 2.354229 5 H s 12 -2.282263 1 C py
Vector 50 Occ=0.000000D+00 E= 3.672298D-01
MO Center= -6.4D-01, 9.9D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.298222 1 C py 129 2.196815 6 H s
139 -2.197286 7 H s 13 2.039548 1 C pz
130 -1.814722 6 H s 140 1.812693 7 H s
70 1.418017 3 C py 71 1.257115 3 C pz
128 0.835642 6 H s 138 -0.834896 7 H s
Vector 51 Occ=0.000000D+00 E= 3.920321D-01
MO Center= -3.4D-01, -8.2D-02, 9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.028452 3 C s 14 7.553127 1 C s
43 -6.668583 2 O s 64 -5.060468 3 C s
101 -4.444458 4 O s 82 -2.897118 3 C dxx
87 -2.495592 3 C dzz 85 -2.436134 3 C dyy
120 -1.965201 5 H s 129 -1.853158 6 H s
Vector 52 Occ=0.000000D+00 E= 4.256880D-01
MO Center= 7.1D-01, 4.2D-01, -4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.932669 3 C s 101 -10.659849 4 O s
69 6.145837 3 C px 97 -5.474054 4 O s
14 -5.179688 1 C s 71 -4.914292 3 C pz
70 4.355095 3 C py 43 4.188862 2 O s
72 3.564050 3 C s 39 3.347245 2 O s
Vector 53 Occ=0.000000D+00 E= 4.410407D-01
MO Center= 5.2D-01, -4.1D-01, 4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.627927 3 C s 43 -9.939320 2 O s
72 7.258075 3 C s 14 -5.853096 1 C s
44 -5.185425 2 O px 64 -4.961335 3 C s
71 3.285647 3 C pz 70 -2.911852 3 C py
85 -2.551276 3 C dyy 87 -2.521989 3 C dzz
Vector 54 Occ=0.000000D+00 E= 4.592061D-01
MO Center= -2.7D-01, -1.8D-02, 2.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.969968 1 C py 45 -0.891526 2 O py
13 0.859412 1 C pz 46 -0.790431 2 O pz
83 0.659126 3 C dxy 84 0.584556 3 C dxz
129 0.576980 6 H s 139 -0.577531 7 H s
70 0.468496 3 C py 71 0.413974 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.030156D-01
MO Center= -1.0D-01, -2.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.559857 1 C s 43 -6.787814 2 O s
6 -4.258008 1 C s 44 4.275936 2 O px
11 3.421783 1 C px 27 -2.270613 1 C dyy
29 -2.253446 1 C dzz 24 -2.075532 1 C dxx
69 -1.435497 3 C px 39 -1.303388 2 O s
Vector 56 Occ=0.000000D+00 E= 5.400708D-01
MO Center= -2.7D-01, -1.8D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.405926 2 O s 69 5.174731 3 C px
39 4.825020 2 O s 101 -3.690934 4 O s
68 -3.479216 3 C s 14 -3.258276 1 C s
71 -3.017046 3 C pz 70 2.674205 3 C py
10 -1.341884 1 C s 97 -1.336460 4 O s
Vector 57 Occ=0.000000D+00 E= 5.919876D-01
MO Center= 6.3D-01, 2.1D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.609580 2 O s 68 -5.279885 3 C s
69 5.152691 3 C px 101 -4.538462 4 O s
71 -3.877610 3 C pz 97 -3.689636 4 O s
70 3.436564 3 C py 39 3.139372 2 O s
10 2.450559 1 C s 14 -2.265093 1 C s
Vector 58 Occ=0.000000D+00 E= 6.080103D-01
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740510 7 H pz 135 0.716785 6 H py
125 -0.514003 5 H py 126 -0.455621 5 H pz
136 -0.241008 6 H pz 145 -0.153406 7 H py
83 -0.072297 3 C dxy 84 -0.063995 3 C dxz
27 0.062462 1 C dyy 29 -0.062192 1 C dzz
Vector 59 Occ=0.000000D+00 E= 6.591594D-01
MO Center= 1.3D-01, 3.9D-02, -4.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.144127 3 C dxy 84 1.012694 3 C dxz
85 0.856361 3 C dyy 87 -0.855251 3 C dzz
128 -0.804350 6 H s 138 0.804103 7 H s
99 -0.679255 4 O py 25 0.634231 1 C dxy
100 -0.602821 4 O pz 26 0.562417 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.679771D-01
MO Center= 2.2D-01, -5.8D-02, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.183466 4 O s 64 -4.284108 3 C s
82 -3.790964 3 C dxx 43 -3.739755 2 O s
14 -3.638246 1 C s 101 2.892253 4 O s
39 2.753972 2 O s 69 -2.671272 3 C px
84 2.452078 3 C dxz 72 2.297541 3 C s
Vector 61 Occ=0.000000D+00 E= 7.485857D-01
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.422671 1 C py 13 1.261063 1 C pz
128 1.012474 6 H s 138 -1.012473 7 H s
45 -0.742322 2 O py 41 0.679633 2 O py
46 -0.657978 2 O pz 42 0.602600 2 O pz
99 -0.543732 4 O py 100 -0.482150 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.817097D-01
MO Center= -4.9D-01, -1.9D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.879906 3 C s 43 -6.429828 2 O s
10 2.851396 1 C s 39 -2.078231 2 O s
14 1.984330 1 C s 69 -1.783071 3 C px
72 1.354991 3 C s 86 -1.313374 3 C dyz
84 -1.292365 3 C dxz 71 1.274627 3 C pz
Vector 63 Occ=0.000000D+00 E= 7.907129D-01
MO Center= 1.8D-01, -7.8D-02, 8.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.558974 2 O s 97 5.294883 4 O s
43 -3.833204 2 O s 72 3.132380 3 C s
101 -2.734877 4 O s 35 -2.100046 2 O s
64 -2.082967 3 C s 14 1.773210 1 C s
98 -1.434570 4 O px 93 -1.227952 4 O s
Vector 64 Occ=0.000000D+00 E= 8.217235D-01
MO Center= 7.5D-01, 4.2D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.504116 4 O py 100 1.333005 4 O pz
103 -1.061934 4 O py 12 0.969708 1 C py
104 -0.941108 4 O pz 13 0.857854 1 C pz
25 0.708181 1 C dxy 41 -0.640578 2 O py
26 0.628819 1 C dxz 74 0.619817 3 C py
Vector 65 Occ=0.000000D+00 E= 8.235692D-01
MO Center= -7.9D-01, -1.1D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.076800 1 C s 72 -2.427708 3 C s
101 -2.231089 4 O s 44 2.181312 2 O px
118 1.988607 5 H s 73 1.721469 3 C px
40 -1.674126 2 O px 64 1.479971 3 C s
10 1.369823 1 C s 15 1.266165 1 C px
Vector 66 Occ=0.000000D+00 E= 8.537809D-01
MO Center= 9.8D-01, 4.0D-01, -4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.117779 2 O s 98 2.920822 4 O px
101 -2.812437 4 O s 64 2.441027 3 C s
73 2.202960 3 C px 97 -1.803142 4 O s
69 1.664639 3 C px 10 -1.560629 1 C s
87 1.524123 3 C dzz 14 1.382894 1 C s
Vector 67 Occ=0.000000D+00 E= 8.613860D-01
MO Center= 6.2D-01, 4.1D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.272131 4 O s 72 -2.852188 3 C s
39 2.546409 2 O s 10 -2.098751 1 C s
40 -2.036568 2 O px 68 -1.921797 3 C s
100 1.459145 4 O pz 99 -1.293343 4 O py
69 -1.236444 3 C px 14 1.086965 1 C s
Vector 68 Occ=0.000000D+00 E= 8.735189D-01
MO Center= -7.3D-01, -2.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.823744 6 H s 138 -1.823344 7 H s
12 1.645362 1 C py 130 -1.585440 6 H s
140 1.585547 7 H s 13 1.458327 1 C pz
16 -1.192802 1 C py 17 -1.057960 1 C pz
27 0.906574 1 C dyy 29 -0.907082 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.883465D-01
MO Center= -1.6D-01, -1.1D-01, 1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.639922 3 C s 10 -4.283193 1 C s
14 -2.642418 1 C s 40 -2.469775 2 O px
39 -1.648939 2 O s 11 -1.553400 1 C px
46 1.509100 2 O pz 43 -1.418116 2 O s
69 -1.384242 3 C px 129 1.387908 6 H s
Vector 70 Occ=0.000000D+00 E= 9.071447D-01
MO Center= -4.9D-01, -2.3D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.983172 4 O s 68 -6.225951 3 C s
43 3.827324 2 O s 118 -2.460638 5 H s
72 -2.251140 3 C s 13 2.134133 1 C pz
28 -1.912308 1 C dyz 12 -1.892360 1 C py
42 -1.874956 2 O pz 41 1.662252 2 O py
Vector 71 Occ=0.000000D+00 E= 9.507825D-01
MO Center= -2.2D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.527282 1 C dxy 41 -1.376479 2 O py
26 1.354054 1 C dxz 42 -1.220847 2 O pz
45 0.836410 2 O py 130 -0.800577 6 H s
140 0.800886 7 H s 46 0.741155 2 O pz
134 0.677029 6 H px 144 -0.676693 7 H px
Vector 72 Occ=0.000000D+00 E= 9.760480D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.427518 1 C s 14 6.392725 1 C s
11 4.486159 1 C px 97 -3.451795 4 O s
43 -3.025357 2 O s 40 2.076931 2 O px
119 -2.033533 5 H s 44 1.943366 2 O px
6 -1.881417 1 C s 69 1.797443 3 C px
Vector 73 Occ=0.000000D+00 E= 1.082163D+00
MO Center= -4.4D-01, -1.5D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.720779 3 C s 97 5.685458 4 O s
69 -4.198674 3 C px 39 -4.146219 2 O s
43 -3.997259 2 O s 64 -3.819554 3 C s
40 2.859119 2 O px 87 -2.624594 3 C dzz
85 -2.432358 3 C dyy 71 1.958131 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.091081D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.712002 1 C dyy 29 -1.711103 1 C dzz
125 1.309499 5 H py 126 1.161463 5 H pz
12 -1.104265 1 C py 129 -1.103677 6 H s
139 1.105971 7 H s 13 -0.975701 1 C pz
25 0.881499 1 C dxy 128 0.844547 6 H s
Vector 75 Occ=0.000000D+00 E= 1.128581D+00
MO Center= -1.5D+00, -1.4D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.249384 4 O s 28 -3.798296 1 C dyz
43 -3.711024 2 O s 69 -3.452420 3 C px
71 2.585210 3 C pz 101 2.453985 4 O s
39 -2.438635 2 O s 70 -2.291315 3 C py
64 -1.488917 3 C s 118 -1.304818 5 H s
Vector 76 Occ=0.000000D+00 E= 1.186293D+00
MO Center= 6.0D-01, 3.1D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.057672 3 C s 39 13.690871 2 O s
97 -10.478799 4 O s 101 -9.908907 4 O s
69 9.308972 3 C px 71 -7.221623 3 C pz
70 6.400604 3 C py 64 -5.646837 3 C s
87 -4.171397 3 C dzz 82 -4.110327 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189250D+00
MO Center= -1.8D+00, -2.8D-02, 3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.420002 6 H s 138 -3.421579 7 H s
12 3.024881 1 C py 13 2.679467 1 C pz
129 2.293532 6 H s 139 -2.293247 7 H s
145 2.134035 7 H py 136 2.075011 6 H pz
8 1.659454 1 C py 130 -1.520065 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198971D+00
MO Center= -1.6D+00, -3.9D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.798313 5 H s 10 3.740722 1 C s
13 -2.456873 1 C pz 68 -2.448169 3 C s
119 2.381033 5 H s 28 2.270722 1 C dyz
12 2.178652 1 C py 126 -1.858090 5 H pz
125 1.647458 5 H py 129 -1.583008 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240177D+00
MO Center= -1.4D+00, -3.4D-01, 3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.659300 1 C s 6 -7.811813 1 C s
68 7.355668 3 C s 43 -6.928325 2 O s
27 -6.373111 1 C dyy 29 -6.335623 1 C dzz
24 -5.260402 1 C dxx 97 4.303525 4 O s
64 -2.789270 3 C s 69 -2.562248 3 C px
Vector 80 Occ=0.000000D+00 E= 1.263674D+00
MO Center= 1.4D-01, -5.5D-02, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.133988 3 C s 43 -11.044107 2 O s
97 11.021097 4 O s 64 -8.465816 3 C s
69 -7.009125 3 C px 39 -6.027502 2 O s
82 -6.057024 3 C dxx 87 -5.900964 3 C dzz
85 -5.852712 3 C dyy 10 -5.546167 1 C s
Vector 81 Occ=0.000000D+00 E= 1.295609D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.846994 4 O dxy 113 0.750469 4 O dxz
25 -0.713643 1 C dxy 26 -0.632532 1 C dxz
12 -0.626498 1 C py 114 -0.612730 4 O dyy
116 0.612428 4 O dzz 128 -0.595760 6 H s
138 0.595043 7 H s 13 -0.555119 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.339111D+00
MO Center= 1.0D+00, 4.7D-01, -5.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.868659 1 C s 39 -2.334423 2 O s
68 -2.112835 3 C s 10 1.927968 1 C s
6 1.543989 1 C s 115 -1.255538 4 O dyz
64 1.114971 3 C s 40 1.034228 2 O px
24 0.997481 1 C dxx 128 -0.995883 6 H s
Vector 83 Occ=0.000000D+00 E= 1.357716D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.541675 1 C s 10 -4.911622 1 C s
27 4.610584 1 C dyy 29 4.577895 1 C dzz
14 3.890805 1 C s 11 -3.558970 1 C px
128 -3.570797 6 H s 138 -3.571404 7 H s
118 -3.321634 5 H s 145 2.380403 7 H py
Vector 84 Occ=0.000000D+00 E= 1.534348D+00
MO Center= -1.5D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.270275 1 C dxy 26 1.125205 1 C dxz
12 0.792306 1 C py 41 -0.787178 2 O py
54 0.740223 2 O dxy 13 0.702741 1 C pz
56 -0.704483 2 O dyy 58 0.704560 2 O dzz
42 -0.697388 2 O pz 55 0.655450 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.550621D+00
MO Center= -1.4D-01, -1.9D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.830072 3 C s 10 1.815483 1 C s
6 -1.687155 1 C s 24 -1.598787 1 C dxx
57 -1.548546 2 O dyz 64 -1.532258 3 C s
40 -1.411307 2 O px 39 1.375768 2 O s
97 1.335307 4 O s 82 -1.292576 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.662281D+00
MO Center= 3.9D-01, -3.9D-02, 4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.195724 2 O dxy 55 1.059800 2 O dxz
25 0.915530 1 C dxy 26 0.811430 1 C dxz
128 -0.512386 6 H s 138 0.512091 7 H s
112 -0.489089 4 O dxy 114 -0.473744 4 O dyy
116 0.473717 4 O dzz 113 -0.433419 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.744806D+00
MO Center= -4.7D-02, -1.2D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.001269 2 O s 43 1.927098 2 O s
11 -1.486758 1 C px 68 -1.432746 3 C s
40 -1.363834 2 O px 14 -1.329444 1 C s
24 -1.320989 1 C dxx 6 -1.220210 1 C s
58 -0.847983 2 O dzz 35 -0.837477 2 O s
Vector 88 Occ=0.000000D+00 E= 2.052323D+00
MO Center= 4.9D-01, 5.6D-02, -6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.456757 4 O s 39 9.804858 2 O s
84 8.646600 3 C dxz 64 -8.181741 3 C s
82 -7.704033 3 C dxx 83 -7.663268 3 C dxy
86 5.344208 3 C dyz 87 -4.506247 3 C dzz
85 -3.859399 3 C dyy 98 -3.492266 4 O px
Vector 89 Occ=0.000000D+00 E= 2.113869D+00
MO Center= 6.8D-01, 2.5D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.986143 2 O s 86 4.105320 3 C dyz
64 -3.598274 3 C s 40 3.272994 2 O px
87 -3.133536 3 C dzz 84 2.728907 3 C dxz
85 -2.638340 3 C dyy 83 -2.420778 3 C dxy
98 -2.397237 4 O px 97 2.047775 4 O s
Vector 90 Occ=0.000000D+00 E= 2.121547D+00
MO Center= 8.4D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.676727 3 C dxy 84 2.375020 3 C dxz
85 1.758097 3 C dyy 87 -1.761096 3 C dzz
99 -1.534039 4 O py 41 1.441123 2 O py
100 -1.359824 4 O pz 42 1.276647 2 O pz
112 1.201942 4 O dxy 113 1.065190 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.199221D+00
MO Center= 2.7D-01, -1.5D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.394723 2 O s 68 -5.619042 3 C s
43 3.150840 2 O s 69 2.582739 3 C px
40 1.992321 2 O px 71 -1.985488 3 C pz
42 -1.874046 2 O pz 70 1.759696 3 C py
41 1.660986 2 O py 55 -1.586924 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.320281D+00
MO Center= -1.4D+00, -5.0D-02, 5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.522602 6 H s 138 -2.521823 7 H s
12 1.387639 1 C py 13 1.231081 1 C pz
127 -1.032624 6 H s 137 1.032336 7 H s
136 0.859376 6 H pz 145 0.859751 7 H py
8 0.669378 1 C py 16 -0.620214 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383746D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.057912 4 O s 39 -8.868248 2 O s
69 -6.992525 3 C px 43 -6.110116 2 O s
101 5.461995 4 O s 71 5.330250 3 C pz
70 -4.723983 3 C py 98 -3.280903 4 O px
65 -2.397860 3 C px 40 -2.289646 2 O px
Vector 94 Occ=0.000000D+00 E= 2.506174D+00
MO Center= -1.2D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.163984 4 O s 82 -3.581859 3 C dxx
118 3.521072 5 H s 64 -2.969657 3 C s
84 2.907280 3 C dxz 83 -2.576683 3 C dxy
39 2.038728 2 O s 14 -1.723392 1 C s
13 -1.695118 1 C pz 12 1.504101 1 C py
Vector 95 Occ=0.000000D+00 E= 2.524344D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428865 3 C py 67 1.265102 3 C pz
128 -1.051274 6 H s 138 1.049824 7 H s
62 -0.911492 3 C py 70 -0.841344 3 C py
63 -0.807138 3 C pz 12 -0.745258 1 C py
71 -0.745619 3 C pz 13 -0.662051 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.539804D+00
MO Center= 6.4D-01, 1.4D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.173375 4 O s 69 2.083999 3 C px
10 -1.571623 1 C s 67 -1.414533 3 C pz
39 1.327510 2 O s 66 1.252292 3 C py
118 -1.212170 5 H s 101 -1.151598 4 O s
98 1.071333 4 O px 61 0.899249 3 C px
Vector 97 Occ=0.000000D+00 E= 2.698145D+00
MO Center= -3.7D-01, -4.0D-01, 4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.929471 2 O s 14 3.080466 1 C s
43 -2.803276 2 O s 58 -2.334514 2 O dzz
56 -2.305077 2 O dyy 53 -2.199324 2 O dxx
101 -1.548991 4 O s 10 1.393101 1 C s
97 1.370804 4 O s 35 -1.355435 2 O s
Vector 98 Occ=0.000000D+00 E= 2.757805D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.537069 1 C s 118 -3.895579 5 H s
128 -3.877208 6 H s 138 -3.877019 7 H s
14 -3.602406 1 C s 39 -2.919776 2 O s
27 2.502703 1 C dyy 29 2.494650 1 C dzz
24 2.291557 1 C dxx 145 1.458645 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821209D+00
MO Center= 1.2D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.751583 4 O s 39 -3.075680 2 O s
111 -2.505182 4 O dxx 116 -2.427465 4 O dzz
114 -2.389045 4 O dyy 93 -1.769433 4 O s
65 1.723108 3 C px 101 -1.508758 4 O s
69 -1.390863 3 C px 67 -1.275890 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831283D+00
MO Center= 3.0D-01, 9.1D-02, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.979489 3 C dxy 78 0.868529 3 C dxz
128 0.699475 6 H s 138 -0.698505 7 H s
79 -0.566406 3 C dyy 81 0.566316 3 C dzz
27 0.456337 1 C dyy 29 -0.456560 1 C dzz
85 0.343852 3 C dyy 87 -0.343701 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.877439D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.050507 6 H s 138 -2.051233 7 H s
12 0.977789 1 C py 25 -0.965665 1 C dxy
8 0.880175 1 C py 13 0.866665 1 C pz
19 0.867219 1 C dxy 26 -0.855734 1 C dxz
27 0.807835 1 C dyy 29 -0.807632 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.907852D+00
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.592976 6 H s 138 2.592514 7 H s
6 -1.682131 1 C s 39 1.557841 2 O s
28 -1.479781 1 C dyz 27 -1.139381 1 C dyy
82 -1.040777 3 C dxx 29 -0.961016 1 C dzz
84 0.870288 3 C dxz 43 0.827215 2 O s
Vector 103 Occ=0.000000D+00 E= 2.948403D+00
MO Center= -5.2D-01, -8.6D-02, 9.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.932912 4 O s 118 -3.504580 5 H s
6 2.573140 1 C s 128 -2.266887 6 H s
138 -2.267179 7 H s 39 -1.904562 2 O s
29 1.619678 1 C dzz 27 1.490998 1 C dyy
69 -1.359807 3 C px 10 1.205666 1 C s
Vector 104 Occ=0.000000D+00 E= 3.036616D+00
MO Center= -2.2D-01, -6.2D-02, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.352682 1 C dyz 43 1.161166 2 O s
6 1.087760 1 C s 128 -1.048916 6 H s
138 -1.048419 7 H s 10 -1.036051 1 C s
7 -0.804458 1 C px 76 -0.755644 3 C dxx
65 0.738690 3 C px 27 0.717164 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068389D+00
MO Center= -3.6D-01, -1.2D-02, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.948142 1 C dxy 26 0.840462 1 C dxz
19 -0.679752 1 C dxy 79 0.682450 3 C dyy
81 -0.682035 3 C dzz 20 -0.602483 1 C dxz
54 0.400235 2 O dxy 12 0.378654 1 C py
8 -0.372277 1 C py 55 0.354398 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.092100D+00
MO Center= -9.4D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.599586 1 C s 97 -4.610619 4 O s
40 3.089429 2 O px 69 2.662880 3 C px
11 2.551933 1 C px 6 -2.286280 1 C s
71 -1.926538 3 C pz 29 -1.803777 1 C dzz
27 -1.781180 1 C dyy 70 1.707408 3 C py
Vector 107 Occ=0.000000D+00 E= 3.161819D+00
MO Center= -1.7D-01, 1.5D-03, -1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.036241 3 C dxy 78 0.918369 3 C dxz
27 -0.694850 1 C dyy 29 0.694468 1 C dzz
25 -0.524096 1 C dxy 19 0.511994 1 C dxy
128 -0.484720 6 H s 138 0.485286 7 H s
26 -0.463603 1 C dxz 20 0.453156 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.220627D+00
MO Center= -1.2D+00, -2.2D-01, 2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.462455 4 O s 39 -4.112674 2 O s
69 -2.786754 3 C px 64 -1.678840 3 C s
71 1.538460 3 C pz 14 1.495270 1 C s
43 -1.392172 2 O s 70 -1.363676 3 C py
26 1.295771 1 C dxz 98 -1.269512 4 O px
Vector 109 Occ=0.000000D+00 E= 3.272769D+00
MO Center= -9.2D-01, -2.6D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.213861 4 O s 39 8.020906 2 O s
69 4.274846 3 C px 71 -3.125326 3 C pz
118 3.038796 5 H s 70 2.769853 3 C py
43 2.640498 2 O s 9 -2.013546 1 C pz
65 1.883650 3 C px 28 1.821409 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.307346D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.355439 6 H s 138 -3.356056 7 H s
8 2.673504 1 C py 9 2.369492 1 C pz
12 1.963256 1 C py 13 1.740230 1 C pz
145 1.585516 7 H py 136 1.548153 6 H pz
27 1.393726 1 C dyy 29 -1.393608 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.396512D+00
MO Center= 3.6D-02, -2.9D-02, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.839274 2 O s 97 -7.742994 4 O s
69 4.621078 3 C px 71 -3.544389 3 C pz
68 3.154958 3 C s 70 3.141213 3 C py
101 -3.077881 4 O s 65 2.932663 3 C px
42 -2.320332 2 O pz 43 2.197159 2 O s
Vector 112 Occ=0.000000D+00 E= 3.462725D+00
MO Center= -7.9D-01, -9.1D-02, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.498449 4 O s 39 -2.252542 2 O s
68 -2.159463 3 C s 28 1.704290 1 C dyz
40 -1.536987 2 O px 14 1.422001 1 C s
118 1.420759 5 H s 128 -1.392584 6 H s
138 -1.391909 7 H s 13 -1.347813 1 C pz
Vector 113 Occ=0.000000D+00 E= 3.552076D+00
MO Center= -1.9D+00, -2.5D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728938 7 H pz 132 0.704885 6 H py
122 -0.530042 5 H py 146 -0.524749 7 H pz
135 -0.506032 6 H py 123 -0.469915 5 H pz
125 0.389475 5 H py 126 0.345207 5 H pz
133 -0.243576 6 H pz 136 0.186873 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.650396D+00
MO Center= -3.1D-01, -1.0D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.346655 2 O s 97 -2.508800 4 O s
84 2.415539 3 C dxz 83 -2.140868 3 C dxy
68 -1.791690 3 C s 69 1.598245 3 C px
86 1.539499 3 C dyz 28 -1.298798 1 C dyz
71 -1.281749 3 C pz 78 -1.167094 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.685987D+00
MO Center= -1.8D+00, -5.7D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768719 6 H px 141 -0.768573 7 H px
134 -0.618438 6 H px 144 0.618334 7 H px
25 -0.581222 1 C dxy 19 0.527510 1 C dxy
26 -0.515227 1 C dxz 12 -0.494940 1 C py
20 0.467685 1 C dxz 13 -0.438565 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.803740D+00
MO Center= -1.2D+00, -1.4D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.624102 2 O s 68 -3.583318 3 C s
43 1.978388 2 O s 84 1.960862 3 C dxz
69 1.829341 3 C px 83 -1.737752 3 C dxy
71 -1.335631 3 C pz 28 -1.192095 1 C dyz
70 1.183633 3 C py 86 1.160014 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.834366D+00
MO Center= -1.9D+00, -5.2D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.766711 1 C py 125 -0.711284 5 H py
122 0.704049 5 H py 13 0.678831 1 C pz
126 -0.630654 5 H pz 123 0.624380 5 H pz
25 -0.545788 1 C dxy 19 0.521905 1 C dxy
129 0.500247 6 H s 139 -0.500376 7 H s
Vector 118 Occ=0.000000D+00 E= 3.839376D+00
MO Center= -1.8D+00, -1.3D-02, 1.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.066209 1 C s 28 0.951420 1 C dyz
13 0.825917 1 C pz 143 0.786221 7 H pz
146 -0.781184 7 H pz 132 -0.772340 6 H py
135 0.752608 6 H py 97 0.739704 4 O s
12 -0.731125 1 C py 119 -0.580935 5 H s
Vector 119 Occ=0.000000D+00 E= 3.896494D+00
MO Center= -1.6D+00, -4.5D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.145113 3 C s 39 3.028142 2 O s
43 2.258369 2 O s 97 -1.609880 4 O s
10 -1.445484 1 C s 69 1.341166 3 C px
71 -1.224259 3 C pz 11 -1.162830 1 C px
70 1.085005 3 C py 84 0.904396 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.267383D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.015368 1 C s 14 2.007879 1 C s
27 1.690193 1 C dyy 29 1.672390 1 C dzz
118 -1.147911 5 H s 128 -1.111435 6 H s
138 -1.111517 7 H s 10 -1.067753 1 C s
39 -0.990207 2 O s 145 0.941509 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692788D+00
MO Center= 4.6D-01, -7.6D-02, 8.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.005311 2 O py 38 0.890896 2 O pz
41 -0.811356 2 O py 33 -0.791406 2 O py
42 -0.719031 2 O pz 34 -0.701336 2 O pz
95 0.673989 4 O py 96 0.597289 4 O pz
91 -0.535235 4 O py 130 -0.506093 6 H s
Vector 122 Occ=0.000000D+00 E= 4.765414D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.014094 4 O px 72 0.826403 3 C s
90 -0.800021 4 O px 96 0.795012 4 O pz
95 -0.704302 4 O py 40 -0.689790 2 O px
92 -0.618760 4 O pz 98 -0.611455 4 O px
73 -0.577062 3 C px 91 0.548156 4 O py
Vector 123 Occ=0.000000D+00 E= 4.774721D+00
MO Center= 8.7D-01, 3.2D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.957624 4 O py 96 0.848399 4 O pz
91 -0.760481 4 O py 92 -0.673744 4 O pz
37 -0.619716 2 O py 38 -0.549249 2 O pz
33 0.488720 2 O py 99 -0.457634 4 O py
34 0.433139 2 O pz 100 -0.405425 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.783915D+00
MO Center= -1.6D+00, -4.9D-02, 5.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.115478 1 C py 9 0.988825 1 C pz
128 0.934629 6 H s 138 -0.934698 7 H s
142 0.845189 7 H py 133 0.812858 6 H pz
21 0.675944 1 C dyy 23 -0.675992 1 C dzz
19 -0.454614 1 C dxy 129 -0.433618 6 H s
Vector 125 Occ=0.000000D+00 E= 4.828199D+00
MO Center= -1.5D+00, -4.3D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.262680 2 O s 118 -1.250240 5 H s
22 -1.178145 1 C dyz 9 1.164371 1 C pz
68 1.104298 3 C s 8 -1.032248 1 C py
82 -0.752979 3 C dxx 64 -0.742715 3 C s
123 0.733493 5 H pz 28 -0.669257 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.856162D+00
MO Center= -1.1D-01, -2.5D-01, 2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.875346 2 O s 10 1.768436 1 C s
68 1.566840 3 C s 72 1.113932 3 C s
36 -1.030620 2 O px 39 -0.950682 2 O s
32 0.812623 2 O px 97 0.757863 4 O s
38 -0.742231 2 O pz 69 -0.674380 3 C px
Vector 127 Occ=0.000000D+00 E= 5.723919D+00
MO Center= 5.4D-01, -1.5D-02, 1.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.931380 3 C px 67 -1.466102 3 C pz
68 1.352127 3 C s 36 1.333432 2 O px
66 1.299345 3 C py 64 -1.269965 3 C s
97 1.265629 4 O s 38 -1.034667 2 O pz
43 -1.015103 2 O s 37 0.916985 2 O py
Vector 128 Occ=0.000000D+00 E= 6.346412D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.114433 3 C s 97 -6.228754 4 O s
82 5.321510 3 C dxx 84 -5.101806 3 C dxz
39 -4.540342 2 O s 83 4.521538 3 C dxy
68 -3.916503 3 C s 87 3.795008 3 C dzz
85 3.387317 3 C dyy 86 -3.368317 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409325D+00
MO Center= 1.5D+00, 6.2D-01, -7.0D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.949975 4 O dxy 107 0.841726 4 O dxz
108 -0.698960 4 O dyy 110 0.699022 4 O dzz
112 -0.471754 4 O dxy 113 -0.417973 4 O dxz
114 0.346094 4 O dyy 116 -0.346147 4 O dzz
48 -0.293526 2 O dxy 49 -0.260099 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.421745D+00
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.503531 4 O dyz 10 0.827828 1 C s
115 -0.777661 4 O dyz 107 -0.693221 4 O dxz
106 0.614078 4 O dxy 39 -0.514065 2 O s
105 -0.430618 4 O dxx 43 -0.413954 2 O s
11 0.365935 1 C px 113 0.316043 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.577661D+00
MO Center= 1.9D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.807962 2 O dyy 52 -0.808046 2 O dzz
48 -0.613164 2 O dxy 106 -0.584626 4 O dxy
49 -0.542779 2 O dxz 107 -0.517877 4 O dxz
56 -0.504785 2 O dyy 58 0.504728 2 O dzz
128 0.451559 6 H s 138 -0.451280 7 H s
Vector 132 Occ=0.000000D+00 E= 6.596866D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.628190 2 O s 64 -1.935412 3 C s
51 1.679995 2 O dyz 82 -1.683175 3 C dxx
84 1.369770 3 C dxz 97 1.230222 4 O s
83 -1.214147 3 C dxy 57 -1.189287 2 O dyz
68 1.163459 3 C s 87 -1.077018 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.665316D+00
MO Center= 5.0D-01, -3.8D-02, 4.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.180101 2 O dxy 49 1.046021 2 O dxz
54 -0.812246 2 O dxy 55 -0.719951 2 O dxz
106 -0.508664 4 O dxy 108 -0.481739 4 O dyy
110 0.481641 4 O dzz 107 -0.450870 4 O dxz
112 0.346909 4 O dxy 114 0.322317 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.827703D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.001530 2 O s 43 0.947080 2 O s
97 -0.898283 4 O s 105 0.874772 4 O dxx
109 0.827758 4 O dyz 98 0.749423 4 O px
111 -0.730883 4 O dxx 40 -0.682755 2 O px
82 -0.647598 3 C dxx 115 -0.624183 4 O dyz
Vector 135 Occ=0.000000D+00 E= 6.959176D+00
MO Center= 8.6D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.090697 3 C dxy 84 0.966406 3 C dxz
106 -0.869094 4 O dxy 112 0.860727 4 O dxy
107 -0.769975 4 O dxz 113 0.762421 4 O dxz
85 0.735364 3 C dyy 87 -0.735040 3 C dzz
54 0.661583 2 O dxy 48 -0.649622 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.014690D+00
MO Center= 4.9D-01, -2.9D-02, 3.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.194801 4 O s 39 4.005832 2 O s
69 2.935846 3 C px 43 2.286727 2 O s
71 -2.187997 3 C pz 101 -2.167302 4 O s
40 1.953840 2 O px 70 1.939147 3 C py
65 1.763419 3 C px 55 -1.603849 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.100934D+00
MO Center= 8.4D-01, 2.0D-01, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.446035 3 C s 97 2.312395 4 O s
64 1.276303 3 C s 79 -1.098592 3 C dyy
81 -1.047153 3 C dzz 43 -1.018985 2 O s
82 -1.022120 3 C dxx 85 -0.975735 3 C dyy
76 -0.920618 3 C dxx 87 -0.920999 3 C dzz
Vector 138 Occ=0.000000D+00 E= 7.124126D+00
MO Center= 2.0D-01, -2.2D-01, 2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.765801 2 O s 68 1.153752 3 C s
47 -1.082739 2 O dxx 53 1.013364 2 O dxx
6 -0.997487 1 C s 86 0.914523 3 C dyz
87 -0.862579 3 C dzz 85 -0.751797 3 C dyy
58 -0.723276 2 O dzz 56 -0.665707 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.517485D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.598983 1 C s 6 6.301234 1 C s
18 -3.161179 1 C dxx 21 -3.166025 1 C dyy
23 -3.165686 1 C dzz 29 -2.630390 1 C dzz
24 -2.612742 1 C dxx 27 -2.624694 1 C dyy
2 -1.795199 1 C s 68 -1.351034 3 C s
Vector 140 Occ=0.000000D+00 E= 8.677291D+00
MO Center= 7.4D-01, 1.7D-01, -1.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.786324 3 C s 64 4.284053 3 C s
82 -3.869448 3 C dxx 87 -3.587160 3 C dzz
85 -3.509853 3 C dyy 76 -3.083721 3 C dxx
81 -3.028048 3 C dzz 79 -3.010818 3 C dyy
43 -2.488809 2 O s 60 -1.693881 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742524D+01
MO Center= 1.0D+00, 3.1D-01, -3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.349268 4 O s 97 5.086817 4 O s
35 4.749043 2 O s 108 -2.704044 4 O dyy
110 -2.702386 4 O dzz 105 -2.687973 4 O dxx
39 2.288941 2 O s 114 -2.151898 4 O dyy
116 -2.141788 4 O dzz 111 -2.120308 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754741D+01
MO Center= 5.0D-01, -4.6D-02, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.239738 2 O s 97 -6.495452 4 O s
35 5.931488 2 O s 93 -4.075886 4 O s
50 -2.710824 2 O dyy 52 -2.712208 2 O dzz
47 -2.694634 2 O dxx 69 2.557076 3 C px
53 -2.456587 2 O dxx 56 -2.423514 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.468212D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.916715 1 C s 6 5.564589 1 C s
2 -4.484932 1 C s 24 -2.882948 1 C dxx
27 -2.778648 1 C dyy 29 -2.783898 1 C dzz
18 -2.740541 1 C dxx 21 -2.722549 1 C dyy
23 -2.722082 1 C dzz 1 2.529457 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514433D+01
MO Center= 7.5D-01, 1.6D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.354138 3 C s 64 5.013057 3 C s
60 -4.539109 3 C s 85 -3.374254 3 C dyy
87 -3.316857 3 C dzz 82 -3.176783 3 C dxx
43 -3.128893 2 O s 79 -2.771744 3 C dyy
81 -2.755069 3 C dzz 76 -2.693597 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.693976D+01
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.435512 4 O s 93 4.537706 4 O s
89 -3.700504 4 O s 35 3.097951 2 O s
88 2.308303 4 O s 31 -2.296445 2 O s
114 -2.072699 4 O dyy 116 -2.062841 4 O dzz
111 -2.041921 4 O dxx 105 -2.004600 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.761998D+01
MO Center= 4.0D-01, -1.2D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.556751 2 O s 97 -6.437763 4 O s
35 4.259335 2 O s 31 -3.747713 2 O s
69 2.745585 3 C px 93 -2.429675 4 O s
53 -2.403949 2 O dxx 56 -2.358138 2 O dyy
58 -2.354277 2 O dzz 30 2.318702 2 O s
center of mass
--------------
x = 0.26520759 y = 0.06627669 z = -0.07477406
moments of inertia (a.u.)
------------------
107.737389265448 -93.618551267592 105.622464612527
-93.618551267592 374.812009909854 47.473760228708
105.622464612527 47.473760228708 363.323542754492
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.105603 -1.826354 -1.826354 2.547105
1 0 1 0 -0.123976 -0.650406 -0.650406 1.176837
1 0 0 1 0.139830 0.733861 0.733861 -1.327892
2 2 0 0 -7.719705 -93.102772 -93.102772 178.485838
2 1 1 0 1.080527 -24.585870 -24.585870 50.252267
2 1 0 1 -1.218866 27.738195 27.738195 -56.695257
2 0 2 0 -14.184720 -20.867150 -20.867150 27.549580
2 0 1 1 -0.010241 12.150953 12.150953 -24.312147
2 0 0 2 -14.182391 -23.807574 -23.807574 33.432757
Line search:
step= 1.00 grad=-8.8D-05 hess= 3.3D-05 energy= -228.205727 mode=downhill
new step= 1.32 predicted energy= -228.205731
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 6
--------
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 -1.63009900 -0.28684507 0.32357990
2 O 8.0000 -0.05405753 -0.41482743 0.46810034
3 C 6.0000 0.76409203 0.16939688 -0.19110128
4 O 8.0000 1.58327041 0.68603085 -0.77404251
5 H 1.0000 -1.95682078 -0.97075036 1.09493559
6 H 1.0000 -1.84407391 -0.61695803 -0.68522942
7 H 1.0000 -1.84417929 0.75422574 0.53045384
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.1929044246
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6316084187 1.1932780308 -1.3464404638
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 94.3
Time prior to 1st pass: 94.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057200257 -3.39D+02 4.79D-05 7.86D-05 95.0
d= 0,ls=0.0,diis 2 -228.2057304657 -1.04D-05 7.47D-06 2.57D-06 95.6
d= 0,ls=0.0,diis 3 -228.2057304373 2.84D-08 4.67D-06 3.60D-06 96.2
Total DFT energy = -228.205730437300
One electron energy = -522.062216314603
Coulomb energy = 211.456968530923
Exchange-Corr. energy = -28.793387078255
Nuclear repulsion energy = 111.192904424635
Numeric. integr. density = 29.999999409659
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951936D+01
MO Center= -5.4D-02, -4.1D-01, 4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552709 2 O s 31 0.463232 2 O s
39 0.038249 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949168D+01
MO Center= 1.6D+00, 6.9D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463402 4 O s
97 0.042365 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064830D+01
MO Center= 7.6D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565015 3 C s 60 0.453160 3 C s
68 0.094392 3 C s 64 0.030790 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050681D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453495 1 C s
10 0.060179 1 C s 6 0.031770 1 C s
Vector 5 Occ=2.000000D+00 E=-1.453998D+00
MO Center= 5.0D-01, 7.1D-03, -8.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406260 2 O s 64 0.306748 3 C s
93 0.262776 4 O s 39 0.177131 2 O s
68 0.156390 3 C s 31 -0.136156 2 O s
60 -0.119050 3 C s 97 0.101142 4 O s
89 -0.091085 4 O s 30 -0.088813 2 O s
Vector 6 Occ=2.000000D+00 E=-1.416596D+00
MO Center= 9.1D-01, 2.6D-01, -3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.414783 4 O s 35 -0.317671 2 O s
97 0.254455 4 O s 39 -0.206349 2 O s
89 -0.141325 4 O s 61 0.115757 3 C px
65 0.110045 3 C px 31 0.105465 2 O s
88 -0.091777 4 O s 63 -0.084650 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.023982D+00
MO Center= -9.4D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390324 1 C s 36 -0.219751 2 O px
64 -0.212693 3 C s 32 -0.149344 2 O px
2 -0.138201 1 C s 10 0.138706 1 C s
40 -0.119058 2 O px 1 -0.091988 1 C s
97 0.091581 4 O s 39 0.086948 2 O s
Vector 8 Occ=2.000000D+00 E=-8.526722D-01
MO Center= -6.7D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.317529 3 C s 39 -0.286919 2 O s
35 -0.267895 2 O s 6 0.261646 1 C s
97 -0.186860 4 O s 38 -0.143787 2 O pz
93 -0.137282 4 O s 36 0.135917 2 O px
37 0.127430 2 O py 10 0.113765 1 C s
Vector 9 Occ=2.000000D+00 E=-8.010674D-01
MO Center= 4.1D-01, 1.8D-02, -2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.207692 2 O py 38 0.184075 2 O pz
66 0.181228 3 C py 41 0.163566 2 O py
67 0.160620 3 C pz 95 0.149911 4 O py
42 0.144966 2 O pz 33 0.139888 2 O py
96 0.132865 4 O pz 62 0.128940 3 C py
Vector 10 Occ=2.000000D+00 E=-7.997547D-01
MO Center= 2.0D-01, -4.5D-02, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.188535 2 O px 65 0.161141 3 C px
94 0.149864 4 O px 40 0.143488 2 O px
38 0.135006 2 O pz 6 0.132919 1 C s
67 0.125661 3 C pz 32 0.123934 2 O px
37 -0.119663 2 O py 61 0.111543 3 C px
Vector 11 Occ=2.000000D+00 E=-7.951416D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.344672 4 O s 93 0.318696 4 O s
94 0.227128 4 O px 64 -0.221213 3 C s
96 -0.181978 4 O pz 90 0.167294 4 O px
95 0.161279 4 O py 65 -0.145020 3 C px
92 -0.132741 4 O pz 98 0.118648 4 O px
Vector 12 Occ=2.000000D+00 E=-7.054733D-01
MO Center= -5.9D-01, 8.1D-02, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186216 1 C py 95 -0.175176 4 O py
9 0.165035 1 C pz 128 -0.158875 6 H s
138 0.158903 7 H s 96 -0.155244 4 O pz
4 0.133318 1 C py 99 -0.126374 4 O py
91 -0.118999 4 O py 5 0.118155 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.955194D-01
MO Center= -4.0D-01, -8.9D-02, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.188986 5 H s 94 -0.168291 4 O px
9 0.162073 1 C pz 96 -0.145373 4 O pz
8 -0.143644 1 C py 117 0.136991 5 H s
95 0.128829 4 O py 98 -0.119805 4 O px
5 0.116890 1 C pz 90 -0.114395 4 O px
Vector 14 Occ=2.000000D+00 E=-6.558601D-01
MO Center= -4.6D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170559 2 O pz 118 0.162455 5 H s
9 0.159354 1 C pz 94 0.159927 4 O px
37 0.151119 2 O py 8 -0.141210 1 C py
39 -0.129852 2 O s 42 -0.129083 2 O pz
36 -0.126389 2 O px 98 0.122178 4 O px
Vector 15 Occ=2.000000D+00 E=-6.351411D-01
MO Center= -1.0D-01, 8.5D-03, -9.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.228008 2 O py 38 0.202048 2 O pz
95 -0.189167 4 O py 41 0.186175 2 O py
96 -0.167630 4 O pz 42 0.164981 2 O pz
33 0.154651 2 O py 99 -0.140576 4 O py
34 0.137043 2 O pz 128 0.132658 6 H s
Vector 16 Occ=0.000000D+00 E=-2.981532D-01
MO Center= -6.4D-04, 1.7D-02, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.330118 1 C px 69 0.311374 3 C px
7 0.280064 1 C px 39 -0.279816 2 O s
65 0.220872 3 C px 10 0.217442 1 C s
67 0.202639 3 C pz 6 0.200031 1 C s
71 0.199461 3 C pz 3 0.181221 1 C px
Vector 17 Occ=0.000000D+00 E=-2.497276D-01
MO Center= -1.2D-02, 1.5D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.446881 2 O s 72 -0.393456 3 C s
68 -0.385121 3 C s 11 -0.290890 1 C px
97 0.256835 4 O s 35 0.219614 2 O s
15 -0.194970 1 C px 69 0.182674 3 C px
98 -0.178361 4 O px 120 -0.173403 5 H s
Vector 18 Occ=0.000000D+00 E=-2.464431D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458430 3 C py 71 0.406292 3 C pz
66 0.325283 3 C py 67 0.288275 3 C pz
99 -0.249047 4 O py 100 -0.220703 4 O pz
41 -0.218975 2 O py 95 -0.204786 4 O py
62 0.202034 3 C py 42 -0.194080 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.663220D-01
MO Center= -1.0D+00, -2.8D-02, 3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.266781 1 C s 72 -0.872360 3 C s
10 0.858524 1 C s 130 -0.588449 6 H s
140 -0.588504 7 H s 11 0.370393 1 C px
15 0.309762 1 C px 69 -0.303144 3 C px
43 -0.299147 2 O s 40 0.274525 2 O px
Vector 20 Occ=0.000000D+00 E=-1.428243D-01
MO Center= -6.6D-01, -3.6D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.192999 3 C s 14 1.186007 1 C s
10 0.742940 1 C s 120 -0.711769 5 H s
68 0.698467 3 C s 130 -0.601124 6 H s
140 -0.601263 7 H s 119 -0.431378 5 H s
15 -0.408490 1 C px 129 -0.405089 6 H s
Vector 21 Occ=0.000000D+00 E=-1.217705D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.469167 6 H s 140 -1.468761 7 H s
74 -0.305370 3 C py 129 0.291135 6 H s
139 -0.290957 7 H s 16 0.279234 1 C py
75 -0.270933 3 C pz 17 0.247636 1 C pz
12 0.178282 1 C py 13 0.158135 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.187925D-01
MO Center= -9.2D-01, -5.7D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.428271 5 H s 130 -0.783724 6 H s
140 -0.784217 7 H s 68 0.443018 3 C s
75 0.436857 3 C pz 43 -0.416423 2 O s
74 -0.387417 3 C py 72 0.329443 3 C s
14 0.256518 1 C s 129 -0.211872 6 H s
Vector 23 Occ=0.000000D+00 E=-9.747490D-02
MO Center= -1.3D+00, -2.1D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.085851 5 H s 17 -1.694713 1 C pz
130 -1.574101 6 H s 140 -1.574944 7 H s
16 1.502992 1 C py 119 1.304268 5 H s
10 0.968362 1 C s 129 -0.790542 6 H s
139 -0.790980 7 H s 14 0.652037 1 C s
Vector 24 Occ=0.000000D+00 E=-8.183908D-02
MO Center= -9.2D-01, -2.0D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.966322 6 H s 140 -2.965576 7 H s
16 1.675876 1 C py 17 1.486454 1 C pz
129 1.314760 6 H s 139 -1.314324 7 H s
74 0.574580 3 C py 75 0.509694 3 C pz
12 0.499140 1 C py 13 0.442744 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.706916D-02
MO Center= -7.6D-01, -4.2D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.644674 1 C py 17 1.456520 1 C pz
130 0.957936 6 H s 140 -0.958990 7 H s
129 0.904910 6 H s 139 -0.905343 7 H s
74 -0.870701 3 C py 75 -0.770176 3 C pz
12 0.283542 1 C py 13 0.251281 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.638594D-02
MO Center= -2.9D-01, 7.5D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.003218 4 O s 75 1.055977 3 C pz
17 -1.039353 1 C pz 15 -1.013160 1 C px
74 -0.934494 3 C py 16 0.918071 1 C py
39 -0.763789 2 O s 120 0.740676 5 H s
73 -0.657898 3 C px 130 -0.578713 6 H s
Vector 27 Occ=0.000000D+00 E=-5.857955D-02
MO Center= -2.5D-01, -2.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.013867 2 O s 68 -1.789527 3 C s
17 1.776254 1 C pz 120 -1.687825 5 H s
16 -1.575218 1 C py 73 -1.569401 3 C px
15 -1.558040 1 C px 14 -1.405903 1 C s
72 1.233484 3 C s 46 -0.751938 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.437419D-02
MO Center= 1.0D-01, 1.5D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.276882 2 O s 73 1.772471 3 C px
14 -1.417782 1 C s 101 -1.358719 4 O s
130 1.100045 6 H s 140 1.100473 7 H s
72 -0.729088 3 C s 71 -0.569048 3 C pz
75 -0.566284 3 C pz 15 -0.505971 1 C px
Vector 29 Occ=0.000000D+00 E=-2.416793D-02
MO Center= -1.3D+00, 1.1D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.178899 1 C s 72 -4.541678 3 C s
130 -2.657883 6 H s 140 -2.657691 7 H s
73 2.392986 3 C px 10 -1.802839 1 C s
15 1.631434 1 C px 68 -1.245058 3 C s
120 -0.852646 5 H s 17 -0.826502 1 C pz
Vector 30 Occ=0.000000D+00 E=-3.739599D-03
MO Center= -1.0D+00, -9.1D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.490502 3 C s 120 -4.345431 5 H s
15 -2.603864 1 C px 73 -1.970044 3 C px
17 1.433111 1 C pz 10 -1.375060 1 C s
16 -1.269663 1 C py 68 -1.083467 3 C s
119 0.983897 5 H s 101 -0.949888 4 O s
Vector 31 Occ=0.000000D+00 E= 5.554684D-03
MO Center= -2.1D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.127456 6 H s 140 -5.127749 7 H s
16 1.922040 1 C py 17 1.703381 1 C pz
129 -1.400494 6 H s 139 1.400172 7 H s
12 -0.959493 1 C py 13 -0.850565 1 C pz
128 -0.387772 6 H s 138 0.387802 7 H s
Vector 32 Occ=0.000000D+00 E= 1.266860D-02
MO Center= -1.8D+00, -7.6D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.453013 5 H s 72 3.705437 3 C s
130 -2.952567 6 H s 140 -2.952855 7 H s
14 -2.818363 1 C s 17 -1.760594 1 C pz
16 1.561182 1 C py 10 -1.257961 1 C s
15 -1.228644 1 C px 73 -1.131185 3 C px
Vector 33 Occ=0.000000D+00 E= 1.617258D-02
MO Center= -4.9D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.639345 1 C s 68 5.423570 3 C s
72 4.393504 3 C s 43 -3.837864 2 O s
10 2.509284 1 C s 130 -2.170048 6 H s
140 -2.169343 7 H s 120 -2.081606 5 H s
15 -1.956340 1 C px 119 -1.901291 5 H s
Vector 34 Occ=0.000000D+00 E= 5.020918D-02
MO Center= 3.2D-01, 9.0D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.942895 6 H s 140 -2.941841 7 H s
16 1.917852 1 C py 17 1.700984 1 C pz
45 -1.308612 2 O py 46 -1.159846 2 O pz
103 0.897035 4 O py 104 0.795798 4 O pz
12 0.302874 1 C py 13 0.268544 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.250145D-02
MO Center= -7.8D-02, 2.4D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.783245 1 C s 72 -4.665362 3 C s
43 4.431420 2 O s 129 -2.927540 6 H s
139 -2.928283 7 H s 101 -2.433031 4 O s
10 2.377680 1 C s 46 -2.222219 2 O pz
68 -2.195490 3 C s 45 1.969421 2 O py
Vector 36 Occ=0.000000D+00 E= 8.813677D-02
MO Center= -3.3D-01, -1.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.427278 1 C s 72 -6.499602 3 C s
10 4.992419 1 C s 43 -4.413121 2 O s
68 -4.224100 3 C s 101 4.153644 4 O s
119 -3.148226 5 H s 15 2.762943 1 C px
73 2.727410 3 C px 120 -2.653622 5 H s
Vector 37 Occ=0.000000D+00 E= 1.043921D-01
MO Center= 4.3D-01, -7.7D-01, 8.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.318932 2 O px 72 -5.895086 3 C s
10 5.818614 1 C s 68 -5.428571 3 C s
14 5.148467 1 C s 15 2.200543 1 C px
11 1.560028 1 C px 75 -1.554740 3 C pz
6 -1.439405 1 C s 74 1.378234 3 C py
Vector 38 Occ=0.000000D+00 E= 1.074160D-01
MO Center= 6.4D-01, -3.2D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.627665 1 C s 43 -4.573326 2 O s
72 -2.356769 3 C s 10 2.146501 1 C s
73 1.898206 3 C px 15 1.789095 1 C px
68 1.546158 3 C s 120 -1.352299 5 H s
104 -1.160186 4 O pz 44 1.113903 2 O px
Vector 39 Occ=0.000000D+00 E= 1.094375D-01
MO Center= 8.0D-01, 6.7D-02, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.624345 6 H s 140 -2.624131 7 H s
74 1.986060 3 C py 75 1.762141 3 C pz
45 -1.690022 2 O py 46 -1.499854 2 O pz
103 -1.499080 4 O py 16 1.333702 1 C py
104 -1.330670 4 O pz 17 1.182652 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.353690D-01
MO Center= 1.1D+00, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.765526 4 O s 68 -5.175708 3 C s
72 -3.824981 3 C s 14 -3.747247 1 C s
10 -2.021908 1 C s 43 1.645984 2 O s
75 1.609213 3 C pz 74 -1.426214 3 C py
102 -1.370764 4 O px 69 -1.177387 3 C px
Vector 41 Occ=0.000000D+00 E= 1.430162D-01
MO Center= 1.2D+00, 1.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.366165 2 O s 72 -9.922257 3 C s
68 -7.548931 3 C s 73 6.529414 3 C px
14 3.607688 1 C s 102 -2.713879 4 O px
15 2.561597 1 C px 69 1.598056 3 C px
75 -1.569902 3 C pz 46 -1.514892 2 O pz
Vector 42 Occ=0.000000D+00 E= 2.033881D-01
MO Center= -1.1D+00, -2.6D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.579707 6 H s 139 -1.579425 7 H s
128 -1.004831 6 H s 138 1.004684 7 H s
16 0.975499 1 C py 17 0.865020 1 C pz
12 -0.684512 1 C py 74 -0.627806 3 C py
13 -0.606997 1 C pz 75 -0.556219 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.251764D-01
MO Center= -1.7D+00, 8.1D-02, -9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.493477 3 C s 14 -2.981737 1 C s
17 2.595814 1 C pz 119 -2.584096 5 H s
16 -2.302850 1 C py 120 -2.298535 5 H s
72 2.185007 3 C s 39 -2.032866 2 O s
129 1.697937 6 H s 139 1.699012 7 H s
Vector 44 Occ=0.000000D+00 E= 2.600122D-01
MO Center= -1.1D+00, -2.1D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.766462 6 H s 140 -1.764610 7 H s
16 1.679078 1 C py 17 1.490433 1 C pz
129 1.005454 6 H s 139 -1.004247 7 H s
45 -0.624491 2 O py 46 -0.555026 2 O pz
70 0.542602 3 C py 83 -0.516174 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.791160D-01
MO Center= -8.7D-01, 4.8D-02, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.995338 1 C s 43 -5.160918 2 O s
68 3.197123 3 C s 14 3.174535 1 C s
6 -2.955497 1 C s 72 2.907135 3 C s
11 2.568454 1 C px 129 -1.892974 6 H s
139 -1.893748 7 H s 27 -1.615016 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.217539D-01
MO Center= -1.2D+00, -3.1D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.753827 1 C s 68 -8.428991 3 C s
10 6.031265 1 C s 72 -3.401141 3 C s
69 3.244196 3 C px 129 -3.207725 6 H s
139 -3.206789 7 H s 44 2.862840 2 O px
120 -2.830725 5 H s 64 2.712226 3 C s
Vector 47 Occ=0.000000D+00 E= 3.346485D-01
MO Center= -2.2D+00, -1.5D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.672342 1 C s 6 -5.217965 1 C s
24 -3.009382 1 C dxx 129 -2.971758 6 H s
139 -2.970964 7 H s 29 -2.643878 1 C dzz
27 -2.620366 1 C dyy 72 -2.164750 3 C s
119 -1.916873 5 H s 15 1.513458 1 C px
Vector 48 Occ=0.000000D+00 E= 3.439227D-01
MO Center= -5.4D-01, 7.2D-02, -8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.628386 6 H s 140 -2.624184 7 H s
12 -1.968354 1 C py 129 -1.895558 6 H s
139 1.897829 7 H s 13 -1.748122 1 C pz
16 1.298744 1 C py 17 1.152991 1 C pz
70 1.142843 3 C py 71 1.011641 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.496339D-01
MO Center= -1.9D+00, -6.2D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.570653 1 C s 119 -4.933991 5 H s
10 4.169102 1 C s 43 -4.119291 2 O s
13 2.570608 1 C pz 130 -2.540545 6 H s
140 -2.546161 7 H s 68 2.423488 3 C s
120 2.375459 5 H s 12 -2.283474 1 C py
Vector 50 Occ=0.000000D+00 E= 3.669752D-01
MO Center= -6.5D-01, 1.0D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.291883 1 C py 129 2.192505 6 H s
139 -2.193017 7 H s 13 2.033938 1 C pz
130 -1.815729 6 H s 140 1.813673 7 H s
70 1.413508 3 C py 71 1.253117 3 C pz
128 0.833254 6 H s 138 -0.832497 7 H s
Vector 51 Occ=0.000000D+00 E= 3.923267D-01
MO Center= -3.1D-01, -6.9D-02, 7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.125354 3 C s 14 7.474226 1 C s
43 -6.612860 2 O s 64 -5.088622 3 C s
101 -4.547768 4 O s 82 -2.912235 3 C dxx
87 -2.509461 3 C dzz 85 -2.450335 3 C dyy
120 -1.938145 5 H s 46 1.831715 2 O pz
Vector 52 Occ=0.000000D+00 E= 4.257199D-01
MO Center= 6.8D-01, 4.1D-01, -4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.488046 3 C s 101 -10.570493 4 O s
69 6.170847 3 C px 97 -5.481181 4 O s
14 -5.158026 1 C s 71 -4.926860 3 C pz
43 4.385271 2 O s 70 4.366220 3 C py
72 3.437124 3 C s 39 3.351240 2 O s
Vector 53 Occ=0.000000D+00 E= 4.411100D-01
MO Center= 5.2D-01, -4.1D-01, 4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.843645 3 C s 43 -9.927982 2 O s
72 7.308687 3 C s 14 -5.900227 1 C s
44 -5.166063 2 O px 64 -5.015984 3 C s
71 3.213037 3 C pz 70 -2.847506 3 C py
85 -2.579040 3 C dyy 87 -2.549772 3 C dzz
Vector 54 Occ=0.000000D+00 E= 4.588195D-01
MO Center= -2.6D-01, -1.9D-02, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.987074 1 C py 45 -0.897875 2 O py
13 0.874588 1 C pz 46 -0.796089 2 O pz
83 0.657740 3 C dxy 129 0.591225 6 H s
139 -0.591790 7 H s 84 0.583332 3 C dxz
70 0.478812 3 C py 71 0.423073 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.029302D-01
MO Center= -9.5D-02, -2.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.560085 1 C s 43 -6.720858 2 O s
44 4.314213 2 O px 6 -4.259392 1 C s
11 3.422842 1 C px 27 -2.272075 1 C dyy
29 -2.254151 1 C dzz 24 -2.076432 1 C dxx
69 -1.410462 3 C px 39 -1.278461 2 O s
Vector 56 Occ=0.000000D+00 E= 5.394912D-01
MO Center= -2.6D-01, -1.8D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.384183 2 O s 69 5.170151 3 C px
39 4.815842 2 O s 101 -3.713291 4 O s
68 -3.374854 3 C s 14 -3.284783 1 C s
71 -3.007534 3 C pz 70 2.665775 3 C py
10 -1.374288 1 C s 97 -1.323813 4 O s
Vector 57 Occ=0.000000D+00 E= 5.913053D-01
MO Center= 6.3D-01, 2.1D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.606844 2 O s 68 -5.273784 3 C s
69 5.170659 3 C px 101 -4.550662 4 O s
71 -3.878655 3 C pz 97 -3.708470 4 O s
70 3.437488 3 C py 39 3.135550 2 O s
10 2.484225 1 C s 14 -2.273411 1 C s
Vector 58 Occ=0.000000D+00 E= 6.083088D-01
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740734 7 H pz 135 0.717015 6 H py
125 -0.514649 5 H py 126 -0.456199 5 H pz
136 -0.240970 6 H pz 145 -0.153342 7 H py
83 -0.070468 3 C dxy 84 -0.062360 3 C dxz
27 0.061575 1 C dyy 29 -0.061318 1 C dzz
Vector 59 Occ=0.000000D+00 E= 6.588413D-01
MO Center= 1.3D-01, 3.9D-02, -4.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.145635 3 C dxy 84 1.013901 3 C dxz
85 0.853521 3 C dyy 87 -0.852330 3 C dzz
128 -0.810396 6 H s 138 0.810205 7 H s
99 -0.676919 4 O py 25 0.635821 1 C dxy
100 -0.600837 4 O pz 26 0.563761 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.682129D-01
MO Center= 2.2D-01, -5.8D-02, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.160377 4 O s 64 -4.273290 3 C s
82 -3.794031 3 C dxx 43 -3.771399 2 O s
14 -3.613361 1 C s 101 2.883649 4 O s
39 2.733132 2 O s 69 -2.687152 3 C px
84 2.437828 3 C dxz 72 2.289978 3 C s
Vector 61 Occ=0.000000D+00 E= 7.486232D-01
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.417405 1 C py 13 1.256394 1 C pz
128 1.005827 6 H s 138 -1.005830 7 H s
45 -0.743957 2 O py 41 0.679358 2 O py
46 -0.659427 2 O pz 42 0.602362 2 O pz
99 -0.542589 4 O py 100 -0.481136 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.817465D-01
MO Center= -4.7D-01, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.893536 3 C s 43 -6.576163 2 O s
10 2.830672 1 C s 14 2.020470 1 C s
39 -1.850761 2 O s 69 -1.801574 3 C px
72 1.465253 3 C s 86 -1.280583 3 C dyz
71 1.273676 3 C pz 84 -1.272668 3 C dxz
Vector 63 Occ=0.000000D+00 E= 7.906646D-01
MO Center= 1.6D-01, -6.9D-02, 7.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.636187 2 O s 97 5.268884 4 O s
43 -3.617310 2 O s 72 3.068938 3 C s
101 -2.693327 4 O s 35 -2.088990 2 O s
64 -2.070403 3 C s 14 1.715116 1 C s
98 -1.468507 4 O px 93 -1.201892 4 O s
Vector 64 Occ=0.000000D+00 E= 8.219510D-01
MO Center= 7.6D-01, 4.2D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.505786 4 O py 100 1.334627 4 O pz
103 -1.063192 4 O py 12 0.960657 1 C py
104 -0.942242 4 O pz 13 0.850210 1 C pz
25 0.707150 1 C dxy 41 -0.637928 2 O py
26 0.627624 1 C dxz 74 0.620421 3 C py
Vector 65 Occ=0.000000D+00 E= 8.245321D-01
MO Center= -7.7D-01, -1.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.116515 1 C s 72 -2.426943 3 C s
101 -2.275605 4 O s 44 2.168404 2 O px
118 1.996075 5 H s 73 1.751267 3 C px
40 -1.678424 2 O px 64 1.510118 3 C s
10 1.392729 1 C s 98 1.283474 4 O px
Vector 66 Occ=0.000000D+00 E= 8.538617D-01
MO Center= 9.7D-01, 4.0D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.103144 2 O s 98 2.908660 4 O px
101 -2.780311 4 O s 64 2.407420 3 C s
73 2.190649 3 C px 97 -1.794062 4 O s
69 1.653979 3 C px 10 -1.618655 1 C s
87 1.504063 3 C dzz 85 1.357218 3 C dyy
Vector 67 Occ=0.000000D+00 E= 8.612275D-01
MO Center= 6.1D-01, 4.0D-01, -4.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.278511 4 O s 72 -2.824074 3 C s
39 2.518182 2 O s 10 -2.064737 1 C s
40 -2.056636 2 O px 68 -1.819264 3 C s
100 1.453888 4 O pz 99 -1.288682 4 O py
69 -1.276752 3 C px 14 1.090764 1 C s
Vector 68 Occ=0.000000D+00 E= 8.732874D-01
MO Center= -7.4D-01, -2.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.826722 6 H s 138 -1.826326 7 H s
12 1.647084 1 C py 130 -1.578854 6 H s
140 1.578969 7 H s 13 1.459837 1 C pz
16 -1.190786 1 C py 17 -1.056172 1 C pz
27 0.907492 1 C dyy 29 -0.907991 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.882797D-01
MO Center= -1.5D-01, -1.0D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.703294 3 C s 10 -4.214100 1 C s
14 -2.628248 1 C s 40 -2.449089 2 O px
39 -1.707567 2 O s 11 -1.525621 1 C px
46 1.521220 2 O pz 43 -1.466956 2 O s
72 1.396255 3 C s 69 -1.380244 3 C px
Vector 70 Occ=0.000000D+00 E= 9.073447D-01
MO Center= -5.0D-01, -2.3D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.977745 4 O s 68 -6.201260 3 C s
43 3.804730 2 O s 118 -2.461615 5 H s
72 -2.243933 3 C s 13 2.142335 1 C pz
28 -1.915636 1 C dyz 12 -1.899629 1 C py
42 -1.873374 2 O pz 41 1.660847 2 O py
Vector 71 Occ=0.000000D+00 E= 9.507861D-01
MO Center= -2.2D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.524640 1 C dxy 41 -1.380538 2 O py
26 1.351704 1 C dxz 42 -1.224443 2 O pz
45 0.840143 2 O py 130 -0.804493 6 H s
140 0.804822 7 H s 46 0.744459 2 O pz
134 0.673935 6 H px 144 -0.673595 7 H px
Vector 72 Occ=0.000000D+00 E= 9.753556D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.450698 1 C s 14 6.381471 1 C s
11 4.500802 1 C px 97 -3.444994 4 O s
43 -3.034161 2 O s 40 2.095986 2 O px
119 -2.030061 5 H s 44 1.946290 2 O px
6 -1.886485 1 C s 69 1.802368 3 C px
Vector 73 Occ=0.000000D+00 E= 1.081993D+00
MO Center= -4.4D-01, -1.5D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.623867 3 C s 97 5.758474 4 O s
69 -4.230548 3 C px 39 -4.156107 2 O s
43 -4.006205 2 O s 64 -3.822167 3 C s
40 2.872123 2 O px 87 -2.616446 3 C dzz
85 -2.423435 3 C dyy 71 1.969539 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090628D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.707017 1 C dyy 29 -1.706121 1 C dzz
125 1.308928 5 H py 126 1.160970 5 H pz
12 -1.113762 1 C py 129 -1.099190 6 H s
139 1.101593 7 H s 13 -0.983952 1 C pz
25 0.875985 1 C dxy 128 0.831467 6 H s
Vector 75 Occ=0.000000D+00 E= 1.128781D+00
MO Center= -1.5D+00, -1.4D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.319695 4 O s 28 -3.771908 1 C dyz
43 -3.733493 2 O s 69 -3.507360 3 C px
71 2.624654 3 C pz 39 -2.504231 2 O s
101 2.508569 4 O s 70 -2.326265 3 C py
64 -1.460369 3 C s 118 -1.267462 5 H s
Vector 76 Occ=0.000000D+00 E= 1.186235D+00
MO Center= 5.9D-01, 3.1D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.978555 3 C s 39 13.672511 2 O s
97 -10.459403 4 O s 101 -9.877815 4 O s
69 9.318859 3 C px 71 -7.195252 3 C pz
70 6.377193 3 C py 64 -5.628524 3 C s
87 -4.154545 3 C dzz 82 -4.095641 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189403D+00
MO Center= -1.8D+00, -2.9D-02, 3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.420141 6 H s 138 -3.421596 7 H s
12 3.025632 1 C py 13 2.680251 1 C pz
129 2.294232 6 H s 139 -2.293992 7 H s
145 2.133001 7 H py 136 2.074142 6 H pz
8 1.658405 1 C py 130 -1.519655 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198820D+00
MO Center= -1.7D+00, -3.8D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.805766 1 C s 118 3.796149 5 H s
68 -2.503450 3 C s 13 -2.459952 1 C pz
119 2.383586 5 H s 28 2.260200 1 C dyz
12 2.181389 1 C py 126 -1.858058 5 H pz
125 1.647428 5 H py 129 -1.590103 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240384D+00
MO Center= -1.4D+00, -3.4D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.607421 1 C s 6 -7.798433 1 C s
68 7.582980 3 C s 43 -6.991814 2 O s
27 -6.357751 1 C dyy 29 -6.321818 1 C dzz
24 -5.254152 1 C dxx 97 4.315827 4 O s
64 -2.852838 3 C s 69 -2.574559 3 C px
Vector 80 Occ=0.000000D+00 E= 1.263219D+00
MO Center= 1.4D-01, -5.7D-02, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.150605 3 C s 43 -10.990507 2 O s
97 10.937156 4 O s 64 -8.466321 3 C s
69 -6.972591 3 C px 82 -6.053084 3 C dxx
39 -5.969878 2 O s 87 -5.901852 3 C dzz
85 -5.853353 3 C dyy 10 -5.697347 1 C s
Vector 81 Occ=0.000000D+00 E= 1.295665D+00
MO Center= 1.1D+00, 4.9D-01, -5.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.844439 4 O dxy 113 0.748203 4 O dxz
25 -0.712098 1 C dxy 26 -0.631174 1 C dxz
12 -0.621945 1 C py 114 -0.614567 4 O dyy
116 0.614259 4 O dzz 128 -0.590321 6 H s
138 0.589603 7 H s 13 -0.551084 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.338777D+00
MO Center= 1.0D+00, 4.8D-01, -5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.845747 1 C s 39 -2.328619 2 O s
68 -2.147893 3 C s 10 1.964697 1 C s
6 1.497620 1 C s 115 -1.259844 4 O dyz
64 1.119355 3 C s 40 1.055289 2 O px
11 0.992176 1 C px 24 0.989491 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.357342D+00
MO Center= -1.6D+00, -2.5D-01, 2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.541848 1 C s 10 -4.876890 1 C s
27 4.608846 1 C dyy 29 4.576485 1 C dzz
14 3.914941 1 C s 128 -3.573418 6 H s
138 -3.574025 7 H s 11 -3.551284 1 C px
118 -3.325281 5 H s 145 2.380891 7 H py
Vector 84 Occ=0.000000D+00 E= 1.534205D+00
MO Center= -1.5D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.265576 1 C dxy 26 1.121003 1 C dxz
12 0.787312 1 C py 41 -0.787536 2 O py
54 0.733195 2 O dxy 56 -0.706600 2 O dyy
58 0.706690 2 O dzz 13 0.698329 1 C pz
42 -0.697686 2 O pz 55 0.649204 2 O dxz
Vector 85 Occ=0.000000D+00 E= 1.549945D+00
MO Center= -1.4D-01, -1.9D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.830387 3 C s 10 1.831409 1 C s
6 -1.687740 1 C s 24 -1.598692 1 C dxx
57 -1.548473 2 O dyz 64 -1.534838 3 C s
40 -1.404878 2 O px 39 1.375465 2 O s
97 1.338925 4 O s 82 -1.295448 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.662389D+00
MO Center= 3.9D-01, -4.0D-02, 4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.199591 2 O dxy 55 1.063230 2 O dxz
25 0.926752 1 C dxy 26 0.821380 1 C dxz
128 -0.515030 6 H s 138 0.514732 7 H s
112 -0.488850 4 O dxy 114 -0.472647 4 O dyy
116 0.472615 4 O dzz 113 -0.433204 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.744594D+00
MO Center= -4.6D-02, -1.2D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.000374 2 O s 43 1.904304 2 O s
11 -1.481586 1 C px 68 -1.427489 3 C s
40 -1.366563 2 O px 14 -1.331902 1 C s
24 -1.330076 1 C dxx 6 -1.234772 1 C s
58 -0.844551 2 O dzz 35 -0.831824 2 O s
Vector 88 Occ=0.000000D+00 E= 2.051739D+00
MO Center= 4.9D-01, 5.5D-02, -6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.420120 4 O s 39 9.672041 2 O s
84 8.594976 3 C dxz 64 -8.111109 3 C s
82 -7.711777 3 C dxx 83 -7.617476 3 C dxy
86 5.258532 3 C dyz 87 -4.445694 3 C dzz
85 -3.809186 3 C dyy 98 -3.469771 4 O px
Vector 89 Occ=0.000000D+00 E= 2.113472D+00
MO Center= 6.9D-01, 2.5D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.163224 2 O s 86 4.165915 3 C dyz
64 -3.712541 3 C s 40 3.318044 2 O px
87 -3.184462 3 C dzz 84 2.866029 3 C dxz
85 -2.681900 3 C dyy 83 -2.542278 3 C dxy
98 -2.441046 4 O px 97 2.182500 4 O s
Vector 90 Occ=0.000000D+00 E= 2.121663D+00
MO Center= 8.4D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.681786 3 C dxy 84 2.379485 3 C dxz
85 1.753605 3 C dyy 87 -1.756569 3 C dzz
99 -1.533226 4 O py 41 1.440376 2 O py
100 -1.359096 4 O pz 42 1.276001 2 O pz
112 1.205991 4 O dxy 113 1.068785 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198892D+00
MO Center= 2.8D-01, -1.5D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.389339 2 O s 68 -5.632477 3 C s
43 3.134859 2 O s 69 2.562472 3 C px
40 1.984382 2 O px 71 -1.967597 3 C pz
42 -1.873364 2 O pz 70 1.743845 3 C py
41 1.660387 2 O py 55 -1.583848 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.319820D+00
MO Center= -1.4D+00, -5.1D-02, 5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.525877 6 H s 138 -2.525096 7 H s
12 1.389055 1 C py 13 1.232337 1 C pz
127 -1.033550 6 H s 137 1.033262 7 H s
136 0.859674 6 H pz 145 0.860255 7 H py
8 0.667348 1 C py 16 -0.621317 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383759D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.077338 4 O s 39 -8.862475 2 O s
69 -7.012959 3 C px 43 -6.118165 2 O s
101 5.458964 4 O s 71 5.325025 3 C pz
70 -4.719348 3 C py 98 -3.294356 4 O px
65 -2.406436 3 C px 40 -2.293501 2 O px
Vector 94 Occ=0.000000D+00 E= 2.506448D+00
MO Center= -1.2D+00, -3.3D-01, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.190058 4 O s 82 -3.613121 3 C dxx
118 3.569420 5 H s 64 -2.986650 3 C s
84 2.932695 3 C dxz 83 -2.599232 3 C dxy
39 2.054414 2 O s 14 -1.725680 1 C s
13 -1.699346 1 C pz 12 1.507934 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523769D+00
MO Center= 4.7D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428702 3 C py 67 1.265064 3 C pz
128 -1.045108 6 H s 138 1.043468 7 H s
62 -0.912121 3 C py 70 -0.841600 3 C py
63 -0.807720 3 C pz 71 -0.745793 3 C pz
12 -0.740870 1 C py 13 -0.658423 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.539174D+00
MO Center= 6.7D-01, 1.5D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.098480 3 C px 97 -2.048548 4 O s
10 -1.594311 1 C s 67 -1.411854 3 C pz
39 1.401062 2 O s 66 1.249981 3 C py
101 -1.143318 4 O s 118 -1.067267 5 H s
98 1.028059 4 O px 65 -0.919827 3 C px
Vector 97 Occ=0.000000D+00 E= 2.697922D+00
MO Center= -3.6D-01, -3.9D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.939153 2 O s 14 3.046003 1 C s
43 -2.769023 2 O s 58 -2.332305 2 O dzz
56 -2.303395 2 O dyy 53 -2.199213 2 O dxx
101 -1.561102 4 O s 10 1.377409 1 C s
35 -1.355325 2 O s 97 1.357081 4 O s
Vector 98 Occ=0.000000D+00 E= 2.756576D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.553083 1 C s 118 -3.899320 5 H s
128 -3.894194 6 H s 138 -3.894011 7 H s
14 -3.650954 1 C s 39 -2.948147 2 O s
27 2.512556 1 C dyy 29 2.504160 1 C dzz
24 2.298279 1 C dxx 145 1.459482 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821301D+00
MO Center= 1.3D+00, 5.5D-01, -6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.754512 4 O s 39 -3.068290 2 O s
111 -2.512590 4 O dxx 116 -2.429920 4 O dzz
114 -2.391610 4 O dyy 93 -1.767237 4 O s
65 1.729852 3 C px 101 -1.517665 4 O s
69 -1.390450 3 C px 67 -1.273557 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.830984D+00
MO Center= 3.0D-01, 8.9D-02, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.976496 3 C dxy 78 0.865880 3 C dxz
128 0.714729 6 H s 138 -0.713814 7 H s
79 -0.565647 3 C dyy 81 0.565558 3 C dzz
27 0.463855 1 C dyy 29 -0.464046 1 C dzz
12 0.344545 1 C py 85 0.344740 3 C dyy
Vector 101 Occ=0.000000D+00 E= 2.877878D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.049159 6 H s 138 -2.049886 7 H s
12 0.978487 1 C py 25 -0.972899 1 C dxy
8 0.877294 1 C py 13 0.867275 1 C pz
19 0.868447 1 C dxy 26 -0.862143 1 C dxz
27 0.801118 1 C dyy 29 -0.800922 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.907698D+00
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.569534 6 H s 138 2.569066 7 H s
6 -1.652828 1 C s 39 1.551174 2 O s
28 -1.478885 1 C dyz 27 -1.121539 1 C dyy
82 -1.041789 3 C dxx 29 -0.943285 1 C dzz
84 0.862981 3 C dxz 43 0.799184 2 O s
Vector 103 Occ=0.000000D+00 E= 2.947465D+00
MO Center= -5.1D-01, -8.5D-02, 9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.830060 4 O s 118 -3.496687 5 H s
6 2.570133 1 C s 128 -2.262794 6 H s
138 -2.263089 7 H s 39 -1.853452 2 O s
29 1.616099 1 C dzz 27 1.488999 1 C dyy
69 -1.318597 3 C px 10 1.207189 1 C s
Vector 104 Occ=0.000000D+00 E= 3.035978D+00
MO Center= -2.1D-01, -6.2D-02, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.350326 1 C dyz 43 1.177802 2 O s
6 1.069882 1 C s 10 -1.050943 1 C s
128 -1.022779 6 H s 138 -1.022286 7 H s
7 -0.805000 1 C px 76 -0.756466 3 C dxx
65 0.746708 3 C px 27 0.707911 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068074D+00
MO Center= -3.7D-01, -1.3D-02, 1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.952040 1 C dxy 26 0.843916 1 C dxz
19 -0.681966 1 C dxy 79 0.681336 3 C dyy
81 -0.680921 3 C dzz 20 -0.604450 1 C dxz
54 0.400302 2 O dxy 12 0.378233 1 C py
8 -0.369217 1 C py 55 0.354467 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.092674D+00
MO Center= -9.5D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.645494 4 O s 10 4.588487 1 C s
40 3.085203 2 O px 69 2.681363 3 C px
11 2.551090 1 C px 6 -2.296596 1 C s
71 -1.931250 3 C pz 29 -1.811050 1 C dzz
27 -1.786231 1 C dyy 70 1.711583 3 C py
Vector 107 Occ=0.000000D+00 E= 3.160849D+00
MO Center= -1.6D-01, 2.7D-03, -2.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.038582 3 C dxy 78 0.920446 3 C dxz
27 -0.697716 1 C dyy 29 0.697296 1 C dzz
25 -0.517097 1 C dxy 19 0.509391 1 C dxy
128 -0.496278 6 H s 138 0.496874 7 H s
26 -0.457402 1 C dxz 20 0.450849 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.220318D+00
MO Center= -1.2D+00, -2.2D-01, 2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.593692 4 O s 39 -4.240009 2 O s
69 -2.839142 3 C px 64 -1.676917 3 C s
71 1.572461 3 C pz 14 1.513416 1 C s
43 -1.418056 2 O s 70 -1.393807 3 C py
26 1.292191 1 C dxz 98 -1.295845 4 O px
Vector 109 Occ=0.000000D+00 E= 3.272977D+00
MO Center= -9.2D-01, -2.6D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.144103 4 O s 39 7.964072 2 O s
69 4.255622 3 C px 71 -3.098480 3 C pz
118 3.061999 5 H s 70 2.746056 3 C py
43 2.636809 2 O s 9 -2.030232 1 C pz
65 1.886911 3 C px 28 1.825888 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.306234D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.353542 6 H s 138 -3.354174 7 H s
8 2.675691 1 C py 9 2.371405 1 C pz
12 1.959717 1 C py 13 1.737072 1 C pz
145 1.587129 7 H py 136 1.549902 6 H pz
27 1.385997 1 C dyy 29 -1.385887 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.395917D+00
MO Center= 4.1D-02, -2.7D-02, 3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.837533 2 O s 97 -7.741378 4 O s
69 4.626450 3 C px 71 -3.541713 3 C pz
68 3.188835 3 C s 70 3.138835 3 C py
101 -3.082146 4 O s 65 2.951301 3 C px
42 -2.327470 2 O pz 43 2.176721 2 O s
Vector 112 Occ=0.000000D+00 E= 3.463193D+00
MO Center= -7.9D-01, -9.4D-02, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.420283 4 O s 39 -2.139548 2 O s
68 -2.095691 3 C s 28 1.669001 1 C dyz
40 -1.527866 2 O px 14 1.427350 1 C s
128 -1.389903 6 H s 138 -1.389232 7 H s
118 1.369514 5 H s 13 -1.325055 1 C pz
Vector 113 Occ=0.000000D+00 E= 3.551980D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728799 7 H pz 132 0.704780 6 H py
122 -0.530431 5 H py 146 -0.524971 7 H pz
135 -0.506312 6 H py 123 -0.470261 5 H pz
125 0.389586 5 H py 126 0.345305 5 H pz
133 -0.243283 6 H pz 136 0.186408 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.649418D+00
MO Center= -3.0D-01, -1.0D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.334468 2 O s 97 -2.491763 4 O s
84 2.417209 3 C dxz 83 -2.142347 3 C dxy
68 -1.783170 3 C s 69 1.590852 3 C px
86 1.535388 3 C dyz 28 -1.303166 1 C dyz
71 -1.273740 3 C pz 78 -1.167120 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.685710D+00
MO Center= -1.8D+00, -5.7D-02, 6.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.769196 6 H px 141 -0.769050 7 H px
134 -0.619419 6 H px 144 0.619315 7 H px
25 -0.583473 1 C dxy 19 0.527846 1 C dxy
26 -0.517228 1 C dxz 12 -0.496881 1 C py
20 0.467985 1 C dxz 13 -0.440292 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.803789D+00
MO Center= -1.2D+00, -1.4D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.620290 2 O s 68 -3.619986 3 C s
43 1.983633 2 O s 84 1.966533 3 C dxz
69 1.837850 3 C px 83 -1.742780 3 C dxy
71 -1.333352 3 C pz 28 -1.177102 1 C dyz
70 1.181615 3 C py 86 1.157394 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.834748D+00
MO Center= -1.9D+00, -5.2D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.766895 1 C py 125 -0.711569 5 H py
122 0.704434 5 H py 13 0.679010 1 C pz
126 -0.630903 5 H pz 123 0.624716 5 H pz
25 -0.544338 1 C dxy 19 0.521123 1 C dxy
129 0.499841 6 H s 139 -0.499969 7 H s
Vector 118 Occ=0.000000D+00 E= 3.839806D+00
MO Center= -1.8D+00, -1.3D-02, 1.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.068557 1 C s 28 0.962730 1 C dyz
13 0.824640 1 C pz 143 0.787773 7 H pz
146 -0.783415 7 H pz 132 -0.773881 6 H py
97 0.760686 4 O s 135 0.754623 6 H py
12 -0.730008 1 C py 119 -0.580349 5 H s
Vector 119 Occ=0.000000D+00 E= 3.896329D+00
MO Center= -1.6D+00, -4.5D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.125563 3 C s 39 3.002636 2 O s
43 2.239256 2 O s 97 -1.584507 4 O s
10 -1.431544 1 C s 69 1.322819 3 C px
71 -1.208794 3 C pz 11 -1.161150 1 C px
70 1.071298 3 C py 84 0.900453 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.266337D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.007213 1 C s 14 2.009689 1 C s
27 1.684374 1 C dyy 29 1.666714 1 C dzz
118 -1.142194 5 H s 128 -1.106249 6 H s
138 -1.106331 7 H s 10 -1.061713 1 C s
39 -1.003866 2 O s 145 0.938609 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692912D+00
MO Center= 4.6D-01, -7.5D-02, 8.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.005136 2 O py 38 0.890743 2 O pz
41 -0.810691 2 O py 33 -0.791319 2 O py
42 -0.718443 2 O pz 34 -0.701260 2 O pz
95 0.674769 4 O py 96 0.597979 4 O pz
91 -0.535848 4 O py 130 -0.505546 6 H s
Vector 122 Occ=0.000000D+00 E= 4.765118D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.009874 4 O px 72 0.820595 3 C s
90 -0.796821 4 O px 96 0.796359 4 O pz
95 -0.705506 4 O py 40 -0.694708 2 O px
92 -0.619894 4 O pz 98 -0.609083 4 O px
73 -0.574416 3 C px 91 0.549169 4 O py
Vector 123 Occ=0.000000D+00 E= 4.774458D+00
MO Center= 9.2D-01, 3.2D-01, -3.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.964712 4 O py 96 0.854697 4 O pz
91 -0.766270 4 O py 92 -0.678887 4 O pz
37 -0.629695 2 O py 38 -0.558082 2 O pz
33 0.497333 2 O py 99 -0.460073 4 O py
34 0.440764 2 O pz 100 -0.407606 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.783251D+00
MO Center= -1.6D+00, -5.4D-02, 6.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.123667 1 C py 9 0.996085 1 C pz
128 0.941888 6 H s 138 -0.941961 7 H s
142 0.853927 7 H py 133 0.821263 6 H pz
21 0.682063 1 C dyy 23 -0.682111 1 C dzz
19 -0.463938 1 C dxy 129 -0.440652 6 H s
Vector 125 Occ=0.000000D+00 E= 4.827333D+00
MO Center= -1.4D+00, -4.3D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.231050 5 H s 39 1.210893 2 O s
22 -1.168013 1 C dyz 68 1.159294 3 C s
9 1.151139 1 C pz 8 -1.020522 1 C py
82 -0.766267 3 C dxx 64 -0.761607 3 C s
123 0.729367 5 H pz 28 -0.654730 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.855521D+00
MO Center= -1.4D-01, -2.5D-01, 2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.869733 2 O s 10 1.740881 1 C s
68 1.541446 3 C s 72 1.099365 3 C s
36 -1.024355 2 O px 39 -1.009081 2 O s
32 0.806758 2 O px 97 0.764483 4 O s
38 -0.736078 2 O pz 69 -0.695208 3 C px
Vector 127 Occ=0.000000D+00 E= 5.722288D+00
MO Center= 5.5D-01, -1.4D-02, 1.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.934770 3 C px 67 -1.461950 3 C pz
68 1.348669 3 C s 36 1.334582 2 O px
66 1.295664 3 C py 64 -1.262796 3 C s
97 1.259230 4 O s 38 -1.031626 2 O pz
43 -1.016471 2 O s 37 0.914291 2 O py
Vector 128 Occ=0.000000D+00 E= 6.346598D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.101850 3 C s 97 -6.209012 4 O s
82 5.328227 3 C dxx 84 -5.095563 3 C dxz
39 -4.534317 2 O s 83 4.515998 3 C dxy
68 -3.911842 3 C s 87 3.778911 3 C dzz
85 3.373607 3 C dyy 86 -3.348556 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409255D+00
MO Center= 1.5D+00, 6.2D-01, -6.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.946262 4 O dxy 107 0.838432 4 O dxz
108 -0.700872 4 O dyy 110 0.700933 4 O dzz
112 -0.469833 4 O dxy 113 -0.416267 4 O dxz
114 0.346964 4 O dyy 116 -0.347016 4 O dzz
48 -0.294135 2 O dxy 49 -0.260639 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.421596D+00
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.505608 4 O dyz 10 0.825723 1 C s
115 -0.776382 4 O dyz 107 -0.693711 4 O dxz
106 0.614511 4 O dxy 39 -0.524513 2 O s
105 -0.427315 4 O dxx 43 -0.409533 2 O s
11 0.364659 1 C px 113 0.319315 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.576905D+00
MO Center= 1.9D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.808284 2 O dyy 52 -0.808367 2 O dzz
48 -0.611915 2 O dxy 106 -0.585286 4 O dxy
49 -0.541692 2 O dxz 107 -0.518468 4 O dxz
56 -0.504470 2 O dyy 58 0.504406 2 O dzz
128 0.450592 6 H s 138 -0.450319 7 H s
Vector 132 Occ=0.000000D+00 E= 6.596134D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.638328 2 O s 64 -1.960547 3 C s
82 -1.707002 3 C dxx 51 1.680321 2 O dyz
84 1.390035 3 C dxz 97 1.258430 4 O s
83 -1.232100 3 C dxy 57 -1.189172 2 O dyz
68 1.167387 3 C s 87 -1.086086 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.665468D+00
MO Center= 5.0D-01, -3.7D-02, 4.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.179763 2 O dxy 49 1.045725 2 O dxz
54 -0.811896 2 O dxy 55 -0.719639 2 O dxz
106 -0.511410 4 O dxy 108 -0.481161 4 O dyy
110 0.481063 4 O dzz 107 -0.453303 4 O dxz
112 0.348780 4 O dxy 114 0.321944 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.827757D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.963419 2 O s 43 0.933506 2 O s
97 -0.891377 4 O s 105 0.877124 4 O dxx
109 0.830333 4 O dyz 98 0.748482 4 O px
111 -0.733830 4 O dxx 40 -0.693406 2 O px
82 -0.635386 3 C dxx 115 -0.628061 4 O dyz
Vector 135 Occ=0.000000D+00 E= 6.959028D+00
MO Center= 8.6D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.091837 3 C dxy 84 0.967404 3 C dxz
106 -0.871372 4 O dxy 112 0.862593 4 O dxy
107 -0.771985 4 O dxz 113 0.764061 4 O dxz
85 0.732739 3 C dyy 87 -0.732416 3 C dzz
54 0.663004 2 O dxy 48 -0.651321 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.014759D+00
MO Center= 4.9D-01, -2.9D-02, 3.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.204309 4 O s 39 4.012540 2 O s
69 2.947165 3 C px 43 2.294688 2 O s
71 -2.186843 3 C pz 101 -2.168244 4 O s
40 1.949474 2 O px 70 1.938122 3 C py
65 1.768243 3 C px 55 -1.602564 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.099124D+00
MO Center= 8.4D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.455251 3 C s 97 2.325157 4 O s
64 1.259728 3 C s 79 -1.100290 3 C dyy
81 -1.049263 3 C dzz 82 -1.030008 3 C dxx
43 -1.021076 2 O s 85 -0.986281 3 C dyy
87 -0.933237 3 C dzz 76 -0.919380 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.124915D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.791457 2 O s 68 1.139631 3 C s
47 -1.084976 2 O dxx 53 1.018030 2 O dxx
6 -0.997603 1 C s 86 0.917466 3 C dyz
87 -0.857236 3 C dzz 85 -0.746100 3 C dyy
58 -0.723665 2 O dzz 56 -0.666322 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.517513D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.603593 1 C s 6 6.298083 1 C s
18 -3.161200 1 C dxx 21 -3.166060 1 C dyy
23 -3.165720 1 C dzz 29 -2.632292 1 C dzz
24 -2.614199 1 C dxx 27 -2.626642 1 C dyy
2 -1.795201 1 C s 68 -1.352419 3 C s
Vector 140 Occ=0.000000D+00 E= 8.676270D+00
MO Center= 7.4D-01, 1.7D-01, -1.9D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.786410 3 C s 64 4.287301 3 C s
82 -3.871164 3 C dxx 87 -3.584424 3 C dzz
85 -3.507658 3 C dyy 76 -3.084358 3 C dxx
81 -3.027904 3 C dzz 79 -3.010850 3 C dyy
43 -2.488476 2 O s 60 -1.694125 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742487D+01
MO Center= 1.0D+00, 3.1D-01, -3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.354879 4 O s 97 5.089517 4 O s
35 4.740660 2 O s 108 -2.706547 4 O dyy
110 -2.704910 4 O dzz 105 -2.690392 4 O dxx
39 2.282206 2 O s 114 -2.154092 4 O dyy
116 -2.144064 4 O dzz 111 -2.122022 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754684D+01
MO Center= 5.0D-01, -4.6D-02, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.236792 2 O s 97 -6.483115 4 O s
35 5.938311 2 O s 93 -4.068358 4 O s
50 -2.713290 2 O dyy 52 -2.714662 2 O dzz
47 -2.697134 2 O dxx 69 2.558976 3 C px
53 -2.458108 2 O dxx 56 -2.425139 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.468199D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.924654 1 C s 6 5.562165 1 C s
2 -4.485908 1 C s 24 -2.885373 1 C dxx
27 -2.781541 1 C dyy 29 -2.786683 1 C dzz
18 -2.741213 1 C dxx 21 -2.723223 1 C dyy
23 -2.722754 1 C dzz 1 2.529997 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514299D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.357974 3 C s 64 5.011144 3 C s
60 -4.539931 3 C s 85 -3.376892 3 C dyy
87 -3.319875 3 C dzz 82 -3.177409 3 C dxx
43 -3.125743 2 O s 79 -2.772507 3 C dyy
81 -2.755923 3 C dzz 76 -2.693407 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.693529D+01
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.433103 4 O s 93 4.539611 4 O s
89 -3.702096 4 O s 35 3.093282 2 O s
88 2.309411 4 O s 31 -2.293227 2 O s
114 -2.073476 4 O dyy 116 -2.063713 4 O dzz
111 -2.042388 4 O dxx 105 -2.005319 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.761803D+01
MO Center= 4.0D-01, -1.2D-01, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.551397 2 O s 97 -6.426858 4 O s
35 4.262433 2 O s 31 -3.749475 2 O s
69 2.747652 3 C px 93 -2.426525 4 O s
53 -2.404435 2 O dxx 56 -2.358621 2 O dyy
58 -2.354826 2 O dzz 30 2.319849 2 O s
center of mass
--------------
x = 0.26828999 y = 0.06687775 z = -0.07545216
moments of inertia (a.u.)
------------------
107.483157284270 -93.772228924598 105.795902852225
-93.772228924598 375.721396227423 47.353405217726
105.795902852225 47.353405217726 364.261993442392
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.106230 -1.868919 -1.868919 2.631608
1 0 1 0 -0.123632 -0.658455 -0.658455 1.193278
1 0 0 1 0.139443 0.742942 0.742942 -1.346440
2 2 0 0 -7.701660 -93.403211 -93.403211 179.104763
2 1 1 0 1.082127 -24.630070 -24.630070 50.342266
2 1 0 1 -1.220667 27.788077 27.788077 -56.796821
2 0 2 0 -14.185919 -20.840599 -20.840599 27.495279
2 0 1 1 -0.013207 12.122138 12.122138 -24.257484
2 0 0 2 -14.182874 -23.774065 -23.774065 33.365255
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.080440 -0.542059 0.611477 -0.001153 0.000672 -0.000759
2 O -0.102154 -0.783910 0.884581 0.002242 -0.000933 0.001052
3 C 1.443925 0.320114 -0.361129 0.000141 0.000435 -0.000490
4 O 2.991947 1.296410 -1.462728 -0.000314 -0.000070 0.000078
5 H -3.697855 -1.834452 2.069128 -0.000210 0.000018 -0.000021
6 H -3.484794 -1.165882 -1.294896 -0.000353 -0.000006 0.000119
7 H -3.484994 1.425280 1.002412 -0.000353 -0.000117 0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.68 |
----------------------------------------
| WALL | 0.01 | 0.76 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -228.20573044 -5.8D-05 0.00216 0.00055 0.01374 0.03646 99.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.58782 0.00216
2 Stretch 1 5 1.08142 0.00004
3 Stretch 1 6 1.08280 -0.00004
4 Stretch 1 7 1.08280 -0.00004
5 Stretch 2 3 1.20218 0.00028
6 Stretch 3 4 1.13039 -0.00030
7 Bend 1 2 3 125.90393 -0.00043
8 Bend 2 1 5 100.60205 0.00010
9 Bend 2 1 6 104.85490 0.00027
10 Bend 2 1 7 104.85360 0.00027
11 Bend 4 2 1 127.62701 -0.00033
12 Bend 5 1 6 114.33266 -0.00017
13 Bend 5 1 7 114.33273 -0.00017
14 Bend 6 1 7 115.59773 -0.00014
15 Torsion 2 1 3 4 179.99924 -0.00000
16 Torsion 3 2 1 5 179.98712 -0.00000
17 Torsion 3 2 1 6 61.08387 0.00005
18 Torsion 3 2 1 7 -61.11003 -0.00005
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 101.0
Time prior to 1st pass: 101.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057005586 -3.39D+02 9.66D-05 3.59D-04 101.7
d= 0,ls=0.0,diis 2 -228.2057484458 -4.79D-05 1.67D-05 9.40D-06 102.3
d= 0,ls=0.0,diis 3 -228.2057473363 1.11D-06 1.25D-05 2.31D-05 103.0
d= 0,ls=0.0,diis 4 -228.2057492208 -1.88D-06 3.75D-06 2.36D-06 103.6
d= 0,ls=0.0,diis 5 -228.2057494145 -1.94D-07 1.19D-06 2.04D-07 104.2
Total DFT energy = -228.205749414522
One electron energy = -522.046460440760
Coulomb energy = 211.447267808180
Exchange-Corr. energy = -28.793129006005
Nuclear repulsion energy = 111.186572224063
Numeric. integr. density = 29.999999394847
Total iterative time = 3.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951945D+01
MO Center= -5.7D-02, -4.1D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552709 2 O s 31 0.463229 2 O s
39 0.038238 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949142D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463403 4 O s
97 0.042310 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064827D+01
MO Center= 7.6D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565016 3 C s 60 0.453161 3 C s
68 0.094544 3 C s 64 0.030769 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050675D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453494 1 C s
10 0.060166 1 C s 6 0.031758 1 C s
Vector 5 Occ=2.000000D+00 E=-1.453955D+00
MO Center= 4.9D-01, 2.4D-03, -2.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.409020 2 O s 64 0.306089 3 C s
93 0.259348 4 O s 39 0.178993 2 O s
68 0.155845 3 C s 31 -0.137082 2 O s
60 -0.118723 3 C s 97 0.098935 4 O s
89 -0.089899 4 O s 30 -0.089411 2 O s
Vector 6 Occ=2.000000D+00 E=-1.416337D+00
MO Center= 9.2D-01, 2.7D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.416996 4 O s 35 -0.314293 2 O s
97 0.255565 4 O s 39 -0.205016 2 O s
89 -0.142084 4 O s 61 0.116229 3 C px
65 0.110467 3 C px 31 0.104349 2 O s
88 -0.092274 4 O s 63 -0.084050 3 C pz
Vector 7 Occ=2.000000D+00 E=-1.024784D+00
MO Center= -9.4D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389202 1 C s 36 -0.220620 2 O px
64 -0.213420 3 C s 32 -0.149953 2 O px
2 -0.137869 1 C s 10 0.138366 1 C s
40 -0.118842 2 O px 1 -0.091773 1 C s
97 0.091511 4 O s 39 0.087609 2 O s
Vector 8 Occ=2.000000D+00 E=-8.524742D-01
MO Center= -6.8D-01, -2.1D-01, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.316156 3 C s 39 -0.286146 2 O s
35 -0.267247 2 O s 6 0.263177 1 C s
97 -0.185550 4 O s 38 -0.143465 2 O pz
93 -0.136651 4 O s 36 0.135654 2 O px
37 0.127144 2 O py 10 0.114193 1 C s
Vector 9 Occ=2.000000D+00 E=-8.010792D-01
MO Center= 4.1D-01, 1.7D-02, -2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.208245 2 O py 38 0.184565 2 O pz
66 0.180961 3 C py 41 0.163985 2 O py
67 0.160384 3 C pz 95 0.149225 4 O py
42 0.145336 2 O pz 33 0.140251 2 O py
96 0.132259 4 O pz 62 0.128746 3 C py
Vector 10 Occ=2.000000D+00 E=-7.997047D-01
MO Center= 2.0D-01, -4.7D-02, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.187924 2 O px 65 0.161393 3 C px
94 0.146272 4 O px 40 0.142825 2 O px
38 0.136462 2 O pz 6 0.132640 1 C s
67 0.125415 3 C pz 32 0.123496 2 O px
37 -0.120953 2 O py 61 0.111775 3 C px
Vector 11 Occ=2.000000D+00 E=-7.949518D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.345304 4 O s 93 0.319148 4 O s
94 0.230235 4 O px 64 -0.222315 3 C s
96 -0.179846 4 O pz 90 0.169469 4 O px
95 0.159392 4 O py 65 -0.143883 3 C px
92 -0.131244 4 O pz 98 0.120613 4 O px
Vector 12 Occ=2.000000D+00 E=-7.054383D-01
MO Center= -5.8D-01, 8.2D-02, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185989 1 C py 95 -0.175568 4 O py
9 0.164833 1 C pz 128 -0.158635 6 H s
138 0.158663 7 H s 96 -0.155593 4 O pz
4 0.133142 1 C py 99 -0.126675 4 O py
91 -0.119261 4 O py 5 0.117998 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.956837D-01
MO Center= -4.0D-01, -9.1D-02, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.189372 5 H s 94 -0.166486 4 O px
9 0.162881 1 C pz 96 -0.146015 4 O pz
8 -0.144359 1 C py 117 0.137240 5 H s
95 0.129399 4 O py 98 -0.118487 4 O px
5 0.117453 1 C pz 90 -0.113154 4 O px
Vector 14 Occ=2.000000D+00 E=-6.554553D-01
MO Center= -4.5D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.171104 2 O pz 118 0.161972 5 H s
94 0.159965 4 O px 9 0.158499 1 C pz
37 0.151602 2 O py 8 -0.140452 1 C py
39 -0.129230 2 O s 42 -0.129673 2 O pz
36 -0.126337 2 O px 98 0.122365 4 O px
Vector 15 Occ=2.000000D+00 E=-6.349512D-01
MO Center= -1.1D-01, 1.0D-02, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.227684 2 O py 38 0.201761 2 O pz
95 -0.189319 4 O py 41 0.185888 2 O py
96 -0.167766 4 O pz 42 0.164727 2 O pz
33 0.154419 2 O py 99 -0.140723 4 O py
34 0.136837 2 O pz 128 0.132982 6 H s
Vector 16 Occ=0.000000D+00 E=-2.977485D-01
MO Center= 6.8D-03, 2.0D-02, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.328126 1 C px 69 0.311344 3 C px
7 0.278954 1 C px 39 -0.278592 2 O s
65 0.219961 3 C px 10 0.215217 1 C s
67 0.204233 3 C pz 71 0.201690 3 C pz
6 0.200050 1 C s 3 0.180487 1 C px
Vector 17 Occ=0.000000D+00 E=-2.497753D-01
MO Center= -1.5D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.448393 2 O s 72 -0.393577 3 C s
68 -0.383516 3 C s 11 -0.292390 1 C px
97 0.257201 4 O s 35 0.221005 2 O s
15 -0.194702 1 C px 69 0.178669 3 C px
98 -0.177171 4 O px 120 -0.171783 5 H s
Vector 18 Occ=0.000000D+00 E=-2.464591D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458300 3 C py 71 0.406109 3 C pz
66 0.325241 3 C py 67 0.288204 3 C pz
99 -0.248928 4 O py 100 -0.220590 4 O pz
41 -0.218980 2 O py 95 -0.204741 4 O py
62 0.202042 3 C py 42 -0.194009 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.659416D-01
MO Center= -1.0D+00, -3.2D-02, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.278495 1 C s 10 0.862127 1 C s
72 -0.865512 3 C s 130 -0.594567 6 H s
140 -0.594635 7 H s 11 0.367972 1 C px
15 0.307633 1 C px 43 -0.301591 2 O s
69 -0.302328 3 C px 40 0.271637 2 O px
Vector 20 Occ=0.000000D+00 E=-1.428343D-01
MO Center= -6.4D-01, -3.6D-01, 4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.201590 3 C s 14 1.168901 1 C s
10 0.737060 1 C s 120 -0.713760 5 H s
68 0.696818 3 C s 130 -0.591680 6 H s
140 -0.591800 7 H s 119 -0.433637 5 H s
15 -0.413629 1 C px 129 -0.402093 6 H s
Vector 21 Occ=0.000000D+00 E=-1.217440D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.468814 6 H s 140 -1.468399 7 H s
74 -0.305641 3 C py 129 0.290767 6 H s
139 -0.290588 7 H s 16 0.279117 1 C py
75 -0.271179 3 C pz 17 0.247535 1 C pz
12 0.178090 1 C py 13 0.157968 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.188452D-01
MO Center= -9.2D-01, -5.6D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.427487 5 H s 130 -0.786392 6 H s
140 -0.786915 7 H s 68 0.445569 3 C s
75 0.435566 3 C pz 43 -0.417168 2 O s
74 -0.386277 3 C py 72 0.330222 3 C s
14 0.261600 1 C s 129 -0.213022 6 H s
Vector 23 Occ=0.000000D+00 E=-9.740446D-02
MO Center= -1.3D+00, -2.0D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.089785 5 H s 17 -1.696150 1 C pz
130 -1.577700 6 H s 140 -1.578557 7 H s
16 1.504267 1 C py 119 1.306463 5 H s
10 0.970821 1 C s 129 -0.790800 6 H s
139 -0.791238 7 H s 14 0.646237 1 C s
Vector 24 Occ=0.000000D+00 E=-8.188862D-02
MO Center= -9.3D-01, -2.0D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.967431 6 H s 140 -2.966692 7 H s
16 1.679570 1 C py 17 1.489725 1 C pz
129 1.316309 6 H s 139 -1.315872 7 H s
74 0.571589 3 C py 75 0.507040 3 C pz
12 0.499817 1 C py 13 0.443346 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.705944D-02
MO Center= -7.6D-01, -4.2D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.641084 1 C py 17 1.453447 1 C pz
130 0.952116 6 H s 140 -0.953096 7 H s
129 0.902741 6 H s 139 -0.903132 7 H s
74 -0.871789 3 C py 75 -0.771258 3 C pz
12 0.282843 1 C py 13 0.250669 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.641275D-02
MO Center= -3.0D-01, 7.5D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.991449 4 O s 75 1.049311 3 C pz
17 -1.032499 1 C pz 15 -1.027016 1 C px
74 -0.928672 3 C py 16 0.912175 1 C py
39 -0.762497 2 O s 120 0.748755 5 H s
73 -0.662678 3 C px 130 -0.575481 6 H s
Vector 27 Occ=0.000000D+00 E=-5.863429D-02
MO Center= -3.6D-01, -2.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.100660 2 O s 17 1.798593 1 C pz
68 -1.794199 3 C s 120 -1.687054 5 H s
16 -1.595025 1 C py 15 -1.560151 1 C px
73 -1.488367 3 C px 14 -1.463882 1 C s
72 1.185652 3 C s 46 -0.763411 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.429130D-02
MO Center= 2.3D-01, 1.8D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.196382 2 O s 73 1.859629 3 C px
101 -1.384879 4 O s 14 -1.337233 1 C s
130 1.082955 6 H s 140 1.083384 7 H s
72 -0.814511 3 C s 71 -0.561783 3 C pz
75 -0.557626 3 C pz 70 0.497845 3 C py
Vector 29 Occ=0.000000D+00 E=-2.408071D-02
MO Center= -1.4D+00, 1.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.182069 1 C s 72 -4.470904 3 C s
130 -2.667166 6 H s 140 -2.667021 7 H s
73 2.360550 3 C px 10 -1.806611 1 C s
15 1.598948 1 C px 68 -1.257192 3 C s
120 -0.894477 5 H s 17 -0.812322 1 C pz
Vector 30 Occ=0.000000D+00 E=-3.530999D-03
MO Center= -1.0D+00, -9.1D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.494951 3 C s 120 -4.367126 5 H s
15 -2.610591 1 C px 73 -1.973159 3 C px
17 1.454446 1 C pz 10 -1.362770 1 C s
16 -1.288583 1 C py 68 -1.065316 3 C s
119 0.990755 5 H s 101 -0.950675 4 O s
Vector 31 Occ=0.000000D+00 E= 5.559558D-03
MO Center= -2.1D+00, 4.6D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.126202 6 H s 140 -5.126536 7 H s
16 1.921805 1 C py 17 1.703155 1 C pz
129 -1.399977 6 H s 139 1.399672 7 H s
12 -0.959671 1 C py 13 -0.850707 1 C pz
128 -0.387742 6 H s 138 0.387775 7 H s
Vector 32 Occ=0.000000D+00 E= 1.273661D-02
MO Center= -1.8D+00, -7.5D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.416966 5 H s 72 3.755247 3 C s
130 -2.952095 6 H s 140 -2.952308 7 H s
14 -2.816021 1 C s 17 -1.746685 1 C pz
16 1.548822 1 C py 10 -1.261310 1 C s
15 -1.262634 1 C px 73 -1.146654 3 C px
Vector 33 Occ=0.000000D+00 E= 1.638033D-02
MO Center= -4.9D-01, -1.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.631463 1 C s 68 5.434970 3 C s
72 4.384161 3 C s 43 -3.870217 2 O s
10 2.511352 1 C s 130 -2.158208 6 H s
140 -2.157509 7 H s 120 -2.086666 5 H s
15 -1.945970 1 C px 119 -1.896170 5 H s
Vector 34 Occ=0.000000D+00 E= 5.020654D-02
MO Center= 3.1D-01, 8.9D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.938598 6 H s 140 -2.937533 7 H s
16 1.915473 1 C py 17 1.698842 1 C pz
45 -1.313052 2 O py 46 -1.163814 2 O pz
103 0.893632 4 O py 104 0.792738 4 O pz
12 0.301842 1 C py 13 0.267623 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.231887D-02
MO Center= -2.3D-02, 2.6D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.354271 1 C s 43 4.510786 2 O s
72 -4.473591 3 C s 129 -2.857951 6 H s
139 -2.858683 7 H s 101 -2.548174 4 O s
10 2.305598 1 C s 46 -2.219034 2 O pz
68 -2.070683 3 C s 45 1.966589 2 O py
Vector 36 Occ=0.000000D+00 E= 8.830701D-02
MO Center= -4.0D-01, -1.3D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.764253 1 C s 72 -6.626584 3 C s
10 5.099161 1 C s 43 -4.381005 2 O s
68 -4.246890 3 C s 101 4.065360 4 O s
119 -3.182189 5 H s 15 2.844187 1 C px
73 2.775887 3 C px 129 -2.695877 6 H s
Vector 37 Occ=0.000000D+00 E= 1.048735D-01
MO Center= 6.8D-01, -7.7D-01, 8.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.155321 2 O px 68 -5.590953 3 C s
10 5.518660 1 C s 72 -5.467596 3 C s
14 4.405925 1 C s 15 1.922020 1 C px
75 -1.680901 3 C pz 11 1.488974 1 C px
74 1.490411 3 C py 6 -1.358039 1 C s
Vector 38 Occ=0.000000D+00 E= 1.076886D-01
MO Center= 3.8D-01, -3.3D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.156543 1 C s 43 -4.548741 2 O s
72 -3.009274 3 C s 10 2.888004 1 C s
15 2.036166 1 C px 44 1.950148 2 O px
73 1.923425 3 C px 120 -1.440941 5 H s
104 -1.109342 4 O pz 102 -1.037865 4 O px
Vector 39 Occ=0.000000D+00 E= 1.094890D-01
MO Center= 8.0D-01, 7.0D-02, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.620253 6 H s 140 -2.619969 7 H s
74 1.986411 3 C py 75 1.762502 3 C pz
45 -1.688486 2 O py 46 -1.498533 2 O pz
103 -1.501856 4 O py 16 1.329485 1 C py
104 -1.333204 4 O pz 17 1.178982 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.352372D-01
MO Center= 1.1D+00, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.753007 4 O s 68 -5.443956 3 C s
72 -4.168825 3 C s 14 -3.515634 1 C s
10 -2.018537 1 C s 43 1.974715 2 O s
75 1.542244 3 C pz 102 -1.472047 4 O px
74 -1.366870 3 C py 69 -1.132996 3 C px
Vector 41 Occ=0.000000D+00 E= 1.430522D-01
MO Center= 1.3D+00, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.262658 2 O s 72 -9.827923 3 C s
68 -7.391375 3 C s 73 6.589079 3 C px
14 3.825293 1 C s 102 -2.683612 4 O px
15 2.588395 1 C px 69 1.627659 3 C px
75 -1.621813 3 C pz 46 -1.504138 2 O pz
Vector 42 Occ=0.000000D+00 E= 2.036558D-01
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.589851 6 H s 139 -1.589567 7 H s
128 -1.008507 6 H s 138 1.008357 7 H s
16 0.984162 1 C py 17 0.872703 1 C pz
12 -0.685115 1 C py 74 -0.626469 3 C py
13 -0.607535 1 C pz 75 -0.555050 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.251642D-01
MO Center= -1.7D+00, 8.2D-02, -9.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.479953 3 C s 14 -2.926919 1 C s
17 2.602410 1 C pz 119 -2.584962 5 H s
16 -2.308679 1 C py 120 -2.315286 5 H s
72 2.182346 3 C s 39 -2.054451 2 O s
43 -1.730069 2 O s 129 1.682680 6 H s
Vector 44 Occ=0.000000D+00 E= 2.607305D-01
MO Center= -1.1D+00, -2.1D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.770845 6 H s 140 -1.768991 7 H s
16 1.673679 1 C py 17 1.485619 1 C pz
129 0.985200 6 H s 139 -0.983959 7 H s
45 -0.627336 2 O py 46 -0.557655 2 O pz
70 0.544333 3 C py 83 -0.516702 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.787804D-01
MO Center= -8.6D-01, 4.9D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.952463 1 C s 43 -5.233142 2 O s
68 3.305931 3 C s 14 3.086651 1 C s
6 -2.935981 1 C s 72 2.910985 3 C s
11 2.574309 1 C px 129 -1.862734 6 H s
139 -1.863542 7 H s 27 -1.604388 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.224924D-01
MO Center= -1.2D+00, -3.1D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.916435 1 C s 68 -8.382437 3 C s
10 5.933441 1 C s 72 -3.405150 3 C s
69 3.249922 3 C px 129 -3.211448 6 H s
139 -3.210509 7 H s 44 2.885420 2 O px
120 -2.836525 5 H s 64 2.693070 3 C s
Vector 47 Occ=0.000000D+00 E= 3.346649D-01
MO Center= -2.2D+00, -1.5D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.783764 1 C s 6 -5.250532 1 C s
24 -3.027296 1 C dxx 129 -3.017009 6 H s
139 -3.016245 7 H s 29 -2.660970 1 C dzz
27 -2.637747 1 C dyy 72 -2.223613 3 C s
119 -1.971325 5 H s 15 1.531895 1 C px
Vector 48 Occ=0.000000D+00 E= 3.441192D-01
MO Center= -5.5D-01, 7.2D-02, -8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.632396 6 H s 140 -2.627816 7 H s
12 -1.973904 1 C py 129 -1.903266 6 H s
139 1.905462 7 H s 13 -1.753336 1 C pz
16 1.298661 1 C py 17 1.153038 1 C pz
70 1.138378 3 C py 71 1.007628 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.494538D-01
MO Center= -1.9D+00, -6.2D-01, 7.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.528570 1 C s 119 -4.919507 5 H s
43 -4.156928 2 O s 10 4.065182 1 C s
13 2.576860 1 C pz 130 -2.548402 6 H s
140 -2.554332 7 H s 68 2.520714 3 C s
120 2.380195 5 H s 12 -2.289238 1 C py
Vector 50 Occ=0.000000D+00 E= 3.667449D-01
MO Center= -6.4D-01, 1.0D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.284379 1 C py 129 2.183805 6 H s
139 -2.184252 7 H s 13 2.027303 1 C pz
130 -1.808489 6 H s 140 1.806433 7 H s
70 1.414645 3 C py 71 1.254132 3 C pz
128 0.831033 6 H s 138 -0.830282 7 H s
Vector 51 Occ=0.000000D+00 E= 3.927237D-01
MO Center= -2.9D-01, -5.7D-02, 6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.208659 3 C s 14 7.339699 1 C s
43 -6.549355 2 O s 64 -5.109241 3 C s
101 -4.634073 4 O s 82 -2.922082 3 C dxx
87 -2.519259 3 C dzz 85 -2.460828 3 C dyy
120 -1.913669 5 H s 46 1.826738 2 O pz
Vector 52 Occ=0.000000D+00 E= 4.256291D-01
MO Center= 6.5D-01, 4.1D-01, -4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.664026 3 C s 101 -10.457036 4 O s
69 6.255058 3 C px 97 -5.511743 4 O s
14 -5.029339 1 C s 71 -4.987190 3 C pz
43 4.786773 2 O s 70 4.419754 3 C py
39 3.407550 2 O s 102 3.322510 4 O px
Vector 53 Occ=0.000000D+00 E= 4.416183D-01
MO Center= 5.4D-01, -4.1D-01, 4.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.345933 3 C s 43 -9.886835 2 O s
72 7.450374 3 C s 14 -6.039469 1 C s
44 -5.144195 2 O px 64 -5.144118 3 C s
71 3.048152 3 C pz 70 -2.701372 3 C py
85 -2.644620 3 C dyy 87 -2.615093 3 C dzz
Vector 54 Occ=0.000000D+00 E= 4.588769D-01
MO Center= -2.6D-01, -2.1D-02, 2.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.997371 1 C py 45 -0.910324 2 O py
13 0.883696 1 C pz 46 -0.806987 2 O pz
83 0.654484 3 C dxy 129 0.597317 6 H s
139 -0.597847 7 H s 84 0.580430 3 C dxz
70 0.494595 3 C py 71 0.437331 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.029607D-01
MO Center= -8.9D-02, -2.6D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.606405 1 C s 43 -6.645224 2 O s
44 4.396647 2 O px 6 -4.258696 1 C s
11 3.451159 1 C px 27 -2.271561 1 C dyy
29 -2.252758 1 C dzz 24 -2.071138 1 C dxx
69 -1.371105 3 C px 39 -1.258721 2 O s
Vector 56 Occ=0.000000D+00 E= 5.394893D-01
MO Center= -2.7D-01, -1.8D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.385980 2 O s 69 5.176942 3 C px
39 4.817013 2 O s 101 -3.743746 4 O s
14 -3.327755 1 C s 68 -3.304022 3 C s
71 -3.001320 3 C pz 70 2.660269 3 C py
10 -1.382819 1 C s 97 -1.294548 4 O s
Vector 57 Occ=0.000000D+00 E= 5.910317D-01
MO Center= 6.3D-01, 2.1D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.595099 2 O s 68 -5.250920 3 C s
69 5.185871 3 C px 101 -4.550278 4 O s
71 -3.856852 3 C pz 97 -3.724498 4 O s
70 3.418164 3 C py 39 3.103640 2 O s
10 2.521403 1 C s 14 -2.278812 1 C s
Vector 58 Occ=0.000000D+00 E= 6.080976D-01
MO Center= -1.9D+00, -2.5D-01, 2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740073 7 H pz 135 0.716376 6 H py
125 -0.515611 5 H py 126 -0.457054 5 H pz
136 -0.240743 6 H pz 145 -0.153192 7 H py
83 -0.066407 3 C dxy 27 0.060294 1 C dyy
29 -0.060038 1 C dzz 84 -0.058767 3 C dxz
Vector 59 Occ=0.000000D+00 E= 6.586494D-01
MO Center= 1.3D-01, 4.1D-02, -4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.149433 3 C dxy 84 1.017683 3 C dxz
85 0.849006 3 C dyy 87 -0.848090 3 C dzz
128 -0.815914 6 H s 138 0.815559 7 H s
99 -0.674636 4 O py 25 0.641979 1 C dxy
100 -0.598530 4 O pz 26 0.569413 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.689678D-01
MO Center= 2.1D-01, -5.8D-02, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.122655 4 O s 64 -4.258365 3 C s
43 -3.813155 2 O s 82 -3.804874 3 C dxx
14 -3.566123 1 C s 101 2.889461 4 O s
69 -2.718343 3 C px 39 2.685557 2 O s
84 2.412337 3 C dxz 72 2.271345 3 C s
Vector 61 Occ=0.000000D+00 E= 7.486595D-01
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.417817 1 C py 13 1.256745 1 C pz
128 1.005480 6 H s 138 -1.005483 7 H s
45 -0.744741 2 O py 41 0.682788 2 O py
46 -0.660125 2 O pz 42 0.605387 2 O pz
99 -0.546828 4 O py 100 -0.484884 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.820567D-01
MO Center= -4.3D-01, -2.2D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.791498 3 C s 43 -6.936858 2 O s
10 2.771428 1 C s 14 2.158044 1 C s
69 -1.813112 3 C px 72 1.757529 3 C s
97 1.525909 4 O s 101 -1.424869 4 O s
71 1.228850 3 C pz 13 1.203132 1 C pz
Vector 63 Occ=0.000000D+00 E= 7.909989D-01
MO Center= 1.0D-01, -5.2D-02, 5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.813647 2 O s 97 5.134853 4 O s
43 -2.926082 2 O s 72 2.885026 3 C s
101 -2.565942 4 O s 35 -2.046095 2 O s
64 -2.003098 3 C s 98 -1.550295 4 O px
14 1.506623 1 C s 68 -1.317613 3 C s
Vector 64 Occ=0.000000D+00 E= 8.225914D-01
MO Center= 7.7D-01, 4.2D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.505600 4 O py 100 1.334031 4 O pz
103 -1.063543 4 O py 12 0.979328 1 C py
104 -0.942501 4 O pz 13 0.865638 1 C pz
25 0.696769 1 C dxy 41 -0.638162 2 O py
26 0.619255 1 C dxz 74 0.621813 3 C py
Vector 65 Occ=0.000000D+00 E= 8.238094D-01
MO Center= -7.8D-01, -1.1D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.129779 1 C s 72 -2.452848 3 C s
101 -2.233740 4 O s 44 2.198980 2 O px
118 1.976468 5 H s 73 1.750725 3 C px
40 -1.710122 2 O px 64 1.506204 3 C s
10 1.418457 1 C s 15 1.289641 1 C px
Vector 66 Occ=0.000000D+00 E= 8.537336D-01
MO Center= 1.0D+00, 4.0D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.073286 2 O s 98 2.926923 4 O px
101 -2.936791 4 O s 64 2.408435 3 C s
73 2.193238 3 C px 97 -1.727439 4 O s
69 1.676702 3 C px 10 -1.526292 1 C s
87 1.492145 3 C dzz 84 -1.384251 3 C dxz
Vector 67 Occ=0.000000D+00 E= 8.608879D-01
MO Center= 6.0D-01, 4.0D-01, -4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.168065 4 O s 72 -2.810685 3 C s
39 2.448893 2 O s 10 -2.158629 1 C s
40 -2.084778 2 O px 68 -1.779152 3 C s
100 1.428876 4 O pz 99 -1.266517 4 O py
69 -1.233662 3 C px 11 -1.078319 1 C px
Vector 68 Occ=0.000000D+00 E= 8.730219D-01
MO Center= -7.3D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.820702 6 H s 138 -1.820263 7 H s
12 1.635923 1 C py 130 -1.574435 6 H s
140 1.574555 7 H s 13 1.450030 1 C pz
16 -1.186056 1 C py 17 -1.051994 1 C pz
27 0.905302 1 C dyy 29 -0.905756 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.884479D-01
MO Center= -1.3D-01, -9.2D-02, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.713409 3 C s 10 -4.119106 1 C s
14 -2.605197 1 C s 40 -2.387707 2 O px
39 -1.776853 2 O s 46 1.536253 2 O pz
11 -1.489212 1 C px 43 -1.465830 2 O s
72 1.415616 3 C s 101 -1.408214 4 O s
Vector 70 Occ=0.000000D+00 E= 9.081886D-01
MO Center= -5.0D-01, -2.3D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.030589 4 O s 68 6.400977 3 C s
43 -3.850083 2 O s 118 2.463619 5 H s
72 2.250734 3 C s 13 -2.133633 1 C pz
28 1.924403 1 C dyz 12 1.891935 1 C py
42 1.882617 2 O pz 41 -1.669040 2 O py
Vector 71 Occ=0.000000D+00 E= 9.515585D-01
MO Center= -2.3D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.534240 1 C dxy 41 -1.384893 2 O py
26 1.360226 1 C dxz 42 -1.228264 2 O pz
45 0.837184 2 O py 130 -0.807448 6 H s
140 0.807796 7 H s 46 0.741879 2 O pz
134 0.678419 6 H px 144 -0.678083 7 H px
Vector 72 Occ=0.000000D+00 E= 9.760211D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.544265 1 C s 14 6.416627 1 C s
11 4.530477 1 C px 97 -3.379749 4 O s
43 -3.078594 2 O s 40 2.148988 2 O px
119 -2.035458 5 H s 44 1.964066 2 O px
6 -1.892538 1 C s 69 1.792956 3 C px
Vector 73 Occ=0.000000D+00 E= 1.082544D+00
MO Center= -4.3D-01, -1.5D-01, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.528563 3 C s 97 5.974550 4 O s
69 -4.350359 3 C px 39 -4.215569 2 O s
43 -4.091131 2 O s 64 -3.861618 3 C s
40 2.886118 2 O px 87 -2.621867 3 C dzz
85 -2.427376 3 C dyy 71 2.030041 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090927D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.709169 1 C dyy 29 -1.708257 1 C dzz
125 1.308961 5 H py 126 1.161012 5 H pz
12 -1.115406 1 C py 129 -1.103226 6 H s
139 1.105698 7 H s 13 -0.985297 1 C pz
25 0.861114 1 C dxy 128 0.834167 6 H s
Vector 75 Occ=0.000000D+00 E= 1.128881D+00
MO Center= -1.5D+00, -1.4D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.190892 4 O s 28 -3.774671 1 C dyz
43 -3.690522 2 O s 69 -3.440484 3 C px
71 2.562531 3 C pz 101 2.462659 4 O s
39 -2.416800 2 O s 70 -2.271225 3 C py
64 -1.435602 3 C s 146 1.275900 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.186015D+00
MO Center= 5.9D-01, 3.1D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.855082 3 C s 39 13.688663 2 O s
97 -10.542150 4 O s 101 -9.884025 4 O s
69 9.414203 3 C px 71 -7.188676 3 C pz
70 6.371395 3 C py 64 -5.568203 3 C s
87 -4.110726 3 C dzz 82 -4.055088 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189334D+00
MO Center= -1.8D+00, -2.9D-02, 3.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.420970 6 H s 138 -3.422488 7 H s
12 3.024070 1 C py 13 2.678526 1 C pz
129 2.291064 6 H s 139 -2.291264 7 H s
145 2.132302 7 H py 136 2.073095 6 H pz
8 1.658456 1 C py 130 -1.520620 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198466D+00
MO Center= -1.7D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.785585 1 C s 118 3.746101 5 H s
13 -2.452443 1 C pz 119 2.404494 5 H s
28 2.221548 1 C dyz 12 2.174597 1 C py
68 -2.139796 3 C s 126 -1.850476 5 H pz
125 1.640699 5 H py 129 -1.595685 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240392D+00
MO Center= -1.4D+00, -3.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.531271 1 C s 68 8.021931 3 C s
6 -7.751213 1 C s 43 -7.069333 2 O s
27 -6.322227 1 C dyy 29 -6.286899 1 C dzz
24 -5.237256 1 C dxx 97 4.311499 4 O s
64 -2.998199 3 C s 69 -2.566073 3 C px
Vector 80 Occ=0.000000D+00 E= 1.262990D+00
MO Center= 1.2D-01, -5.9D-02, 6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.221649 3 C s 43 -10.943434 2 O s
97 10.814060 4 O s 64 -8.472897 3 C s
69 -6.940133 3 C px 82 -6.055043 3 C dxx
10 -5.968953 1 C s 39 -5.888382 2 O s
87 -5.902601 3 C dzz 85 -5.854290 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.295504D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.836690 4 O dxy 113 0.741332 4 O dxz
25 -0.714076 1 C dxy 26 -0.632894 1 C dxz
12 -0.621569 1 C py 114 -0.618479 4 O dyy
116 0.618153 4 O dzz 128 -0.588736 6 H s
138 0.588020 7 H s 13 -0.550757 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.338122D+00
MO Center= 1.0D+00, 4.7D-01, -5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.846102 1 C s 68 -2.305149 3 C s
39 -2.263582 2 O s 10 2.005093 1 C s
6 1.488444 1 C s 115 -1.265305 4 O dyz
64 1.155371 3 C s 40 1.089468 2 O px
11 0.993757 1 C px 24 0.982979 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.358072D+00
MO Center= -1.6D+00, -2.6D-01, 2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.594167 1 C s 10 -5.024629 1 C s
27 4.652119 1 C dyy 29 4.621663 1 C dzz
14 3.907122 1 C s 11 -3.567692 1 C px
128 -3.579832 6 H s 138 -3.580430 7 H s
118 -3.347594 5 H s 145 2.383573 7 H py
Vector 84 Occ=0.000000D+00 E= 1.532136D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.253905 1 C dxy 26 1.110771 1 C dxz
12 0.798272 1 C py 41 -0.787652 2 O py
54 0.728883 2 O dxy 13 0.708020 1 C pz
56 -0.707236 2 O dyy 58 0.707275 2 O dzz
42 -0.697870 2 O pz 128 0.655688 6 H s
Vector 85 Occ=0.000000D+00 E= 1.548611D+00
MO Center= -1.3D-01, -1.9D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.846629 3 C s 10 1.813750 1 C s
6 -1.668742 1 C s 24 -1.578189 1 C dxx
57 -1.549116 2 O dyz 64 -1.535121 3 C s
40 -1.399784 2 O px 97 1.367366 4 O s
39 1.324342 2 O s 82 -1.298711 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.663167D+00
MO Center= 3.8D-01, -3.9D-02, 4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.202564 2 O dxy 55 1.065855 2 O dxz
25 0.933062 1 C dxy 26 0.826965 1 C dxz
128 -0.509674 6 H s 138 0.509391 7 H s
112 -0.492639 4 O dxy 114 -0.470112 4 O dyy
116 0.470100 4 O dzz 113 -0.436572 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.746079D+00
MO Center= -4.4D-02, -1.2D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.002685 2 O s 43 1.863660 2 O s
11 -1.481010 1 C px 68 -1.407913 3 C s
40 -1.379781 2 O px 24 -1.329179 1 C dxx
14 -1.321756 1 C s 6 -1.232522 1 C s
58 -0.839619 2 O dzz 35 -0.821417 2 O s
Vector 88 Occ=0.000000D+00 E= 2.052196D+00
MO Center= 4.7D-01, 5.4D-02, -6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.384449 4 O s 39 9.453094 2 O s
84 8.516622 3 C dxz 64 -8.007102 3 C s
82 -7.755710 3 C dxx 83 -7.548129 3 C dxy
86 5.104003 3 C dyz 87 -4.340678 3 C dzz
85 -3.722944 3 C dyy 98 -3.442355 4 O px
Vector 89 Occ=0.000000D+00 E= 2.112908D+00
MO Center= 6.9D-01, 2.5D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.577046 2 O s 86 4.262055 3 C dyz
64 -3.935122 3 C s 40 3.422189 2 O px
87 -3.267030 3 C dzz 84 3.115060 3 C dxz
83 -2.762743 3 C dxy 85 -2.752650 3 C dyy
98 -2.515611 4 O px 97 2.403383 4 O s
Vector 90 Occ=0.000000D+00 E= 2.121763D+00
MO Center= 8.5D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.697535 3 C dxy 84 2.393472 3 C dxz
85 1.745553 3 C dyy 87 -1.748276 3 C dzz
99 -1.533751 4 O py 41 1.443590 2 O py
100 -1.359478 4 O pz 42 1.278779 2 O pz
112 1.214834 4 O dxy 113 1.076626 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198674D+00
MO Center= 2.9D-01, -1.4D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.383197 2 O s 68 -5.686942 3 C s
43 3.154040 2 O s 69 2.553458 3 C px
40 1.961615 2 O px 71 -1.947049 3 C pz
42 -1.884545 2 O pz 70 1.725625 3 C py
41 1.670286 2 O py 64 -1.586922 3 C s
Vector 92 Occ=0.000000D+00 E= 2.320971D+00
MO Center= -1.4D+00, -5.1D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.528568 6 H s 138 -2.527793 7 H s
12 1.389126 1 C py 13 1.232386 1 C pz
127 -1.034183 6 H s 137 1.033896 7 H s
136 0.861905 6 H pz 145 0.862409 7 H py
8 0.670648 1 C py 16 -0.618185 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383666D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.070860 4 O s 39 -8.849522 2 O s
69 -7.050327 3 C px 43 -6.146936 2 O s
101 5.447523 4 O s 71 5.298034 3 C pz
70 -4.695452 3 C py 98 -3.311641 4 O px
65 -2.419609 3 C px 40 -2.298749 2 O px
Vector 94 Occ=0.000000D+00 E= 2.507499D+00
MO Center= -1.2D+00, -3.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.264209 4 O s 82 -3.654209 3 C dxx
118 3.600464 5 H s 64 -3.021552 3 C s
84 2.942251 3 C dxz 83 -2.607721 3 C dxy
39 1.999329 2 O s 14 -1.724892 1 C s
13 -1.697811 1 C pz 12 1.506570 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523889D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428104 3 C py 67 1.264579 3 C pz
128 -1.045809 6 H s 138 1.044160 7 H s
62 -0.911910 3 C py 70 -0.842464 3 C py
63 -0.807544 3 C pz 71 -0.746521 3 C pz
12 -0.741307 1 C py 13 -0.658867 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538831D+00
MO Center= 6.8D-01, 1.6D-01, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.120974 3 C px 97 -1.982626 4 O s
10 -1.607955 1 C s 39 1.462836 2 O s
67 -1.418578 3 C pz 66 1.255965 3 C py
101 -1.146093 4 O s 98 1.006332 4 O px
118 -0.965359 5 H s 65 -0.914535 3 C px
Vector 97 Occ=0.000000D+00 E= 2.696975D+00
MO Center= -3.6D-01, -3.9D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.991188 2 O s 14 3.051022 1 C s
43 -2.705075 2 O s 58 -2.333009 2 O dzz
56 -2.304871 2 O dyy 53 -2.199552 2 O dxx
101 -1.586669 4 O s 10 1.362554 1 C s
35 -1.363593 2 O s 97 1.303776 4 O s
Vector 98 Occ=0.000000D+00 E= 2.757799D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.567609 1 C s 118 -3.903118 5 H s
128 -3.902422 6 H s 138 -3.902241 7 H s
14 -3.654836 1 C s 39 -2.912074 2 O s
27 2.523555 1 C dyy 29 2.514923 1 C dzz
24 2.300488 1 C dxx 145 1.461121 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821477D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.770040 4 O s 39 -3.060455 2 O s
111 -2.518606 4 O dxx 116 -2.428453 4 O dzz
114 -2.390930 4 O dyy 93 -1.763560 4 O s
65 1.729229 3 C px 101 -1.516563 4 O s
69 -1.401950 3 C px 67 -1.258641 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831401D+00
MO Center= 3.0D-01, 9.1D-02, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.973435 3 C dxy 78 0.863131 3 C dxz
128 0.703645 6 H s 138 -0.702714 7 H s
79 -0.569913 3 C dyy 81 0.569828 3 C dzz
27 0.461166 1 C dyy 29 -0.461394 1 C dzz
85 0.346533 3 C dyy 87 -0.346385 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.877676D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.045040 6 H s 138 -2.045745 7 H s
12 0.973490 1 C py 25 -0.972145 1 C dxy
8 0.876292 1 C py 19 0.870692 1 C dxy
13 0.862840 1 C pz 26 -0.861476 1 C dxz
27 0.801588 1 C dyy 29 -0.801407 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.907690D+00
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.558517 6 H s 138 2.558073 7 H s
6 -1.646309 1 C s 39 1.550033 2 O s
28 -1.476672 1 C dyz 27 -1.117515 1 C dyy
82 -1.049341 3 C dxx 29 -0.939512 1 C dzz
84 0.863877 3 C dxz 43 0.795020 2 O s
Vector 103 Occ=0.000000D+00 E= 2.946604D+00
MO Center= -5.1D-01, -8.4D-02, 9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.735908 4 O s 118 -3.492167 5 H s
6 2.575569 1 C s 128 -2.270315 6 H s
138 -2.270620 7 H s 39 -1.809589 2 O s
29 1.617022 1 C dzz 27 1.491473 1 C dyy
69 -1.288486 3 C px 10 1.219192 1 C s
Vector 104 Occ=0.000000D+00 E= 3.035396D+00
MO Center= -2.1D-01, -6.3D-02, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.346786 1 C dyz 43 1.191383 2 O s
10 -1.122492 1 C s 6 1.073492 1 C s
128 -1.004628 6 H s 138 -1.004141 7 H s
7 -0.834244 1 C px 76 -0.759893 3 C dxx
65 0.752004 3 C px 27 0.718412 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068287D+00
MO Center= -3.8D-01, -1.4D-02, 1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.955247 1 C dxy 26 0.846740 1 C dxz
19 -0.680223 1 C dxy 79 0.678169 3 C dyy
81 -0.677742 3 C dzz 20 -0.602905 1 C dxz
54 0.399124 2 O dxy 8 -0.382165 1 C py
12 0.377922 1 C py 55 0.353440 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.093180D+00
MO Center= -9.5D-01, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.686107 4 O s 10 4.560212 1 C s
40 3.087087 2 O px 69 2.703254 3 C px
11 2.539464 1 C px 6 -2.265120 1 C s
71 -1.930900 3 C pz 29 -1.796815 1 C dzz
27 -1.765622 1 C dyy 70 1.711287 3 C py
Vector 107 Occ=0.000000D+00 E= 3.160596D+00
MO Center= -1.5D-01, 4.0D-03, -4.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.041062 3 C dxy 78 0.922652 3 C dxz
27 -0.700585 1 C dyy 29 0.700123 1 C dzz
19 0.506570 1 C dxy 25 -0.507514 1 C dxy
128 -0.503530 6 H s 138 0.504159 7 H s
20 0.448354 1 C dxz 26 -0.448922 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.219624D+00
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.704047 4 O s 39 -4.383677 2 O s
69 -2.879548 3 C px 64 -1.663684 3 C s
71 1.588135 3 C pz 14 1.540086 1 C s
43 -1.433386 2 O s 70 -1.407710 3 C py
98 -1.318875 4 O px 26 1.284710 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.274490D+00
MO Center= -9.2D-01, -2.6D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.139006 4 O s 39 7.983158 2 O s
69 4.298163 3 C px 71 -3.099627 3 C pz
118 3.084643 5 H s 70 2.747090 3 C py
43 2.672268 2 O s 9 -2.044796 1 C pz
65 1.919629 3 C px 28 1.847603 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.307095D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.354063 6 H s 138 -3.354702 7 H s
8 2.673305 1 C py 9 2.369268 1 C pz
12 1.963186 1 C py 13 1.740126 1 C pz
145 1.585008 7 H py 136 1.547754 6 H pz
27 1.389898 1 C dyy 29 -1.389798 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.396243D+00
MO Center= 3.8D-02, -2.6D-02, 3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.823855 2 O s 97 -7.690086 4 O s
69 4.628670 3 C px 71 -3.521074 3 C pz
68 3.234460 3 C s 70 3.120564 3 C py
101 -3.086079 4 O s 65 2.973429 3 C px
42 -2.333172 2 O pz 43 2.141270 2 O s
Vector 112 Occ=0.000000D+00 E= 3.465048D+00
MO Center= -8.0D-01, -9.8D-02, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.271294 4 O s 68 -2.008342 3 C s
39 -1.924203 2 O s 28 1.615447 1 C dyz
40 -1.508791 2 O px 14 1.423410 1 C s
128 -1.378017 6 H s 138 -1.377343 7 H s
13 -1.293180 1 C pz 118 1.298330 5 H s
Vector 113 Occ=0.000000D+00 E= 3.552125D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728835 7 H pz 132 0.704899 6 H py
122 -0.530705 5 H py 146 -0.525213 7 H pz
135 -0.506755 6 H py 123 -0.470504 5 H pz
125 0.389493 5 H py 126 0.345223 5 H pz
133 -0.242606 6 H pz 136 0.184761 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.648293D+00
MO Center= -3.1D-01, -1.0D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.308996 2 O s 97 -2.474658 4 O s
84 2.415509 3 C dxz 83 -2.140843 3 C dxy
68 -1.766497 3 C s 69 1.590781 3 C px
86 1.521078 3 C dyz 28 -1.307307 1 C dyz
71 -1.262085 3 C pz 78 -1.161834 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.685771D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.769582 6 H px 141 -0.769435 7 H px
134 -0.618804 6 H px 144 0.618698 7 H px
25 -0.582567 1 C dxy 19 0.528031 1 C dxy
26 -0.516427 1 C dxz 12 -0.494844 1 C py
20 0.468150 1 C dxz 13 -0.438491 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.806016D+00
MO Center= -1.2D+00, -1.3D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.585909 2 O s 68 -3.640853 3 C s
43 1.982837 2 O s 84 1.977617 3 C dxz
69 1.828269 3 C px 83 -1.752604 3 C dxy
71 -1.306602 3 C pz 28 -1.190066 1 C dyz
70 1.157909 3 C py 86 1.150634 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.834452D+00
MO Center= -1.9D+00, -5.2D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.768121 1 C py 125 -0.712055 5 H py
122 0.704553 5 H py 13 0.680159 1 C pz
126 -0.631346 5 H pz 123 0.624819 5 H pz
25 -0.540317 1 C dxy 19 0.518774 1 C dxy
129 0.501031 6 H s 139 -0.501127 7 H s
Vector 118 Occ=0.000000D+00 E= 3.839685D+00
MO Center= -1.8D+00, -1.6D-02, 1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.065872 1 C s 28 0.954937 1 C dyz
13 0.824478 1 C pz 143 0.785686 7 H pz
146 -0.781020 7 H pz 97 0.773048 4 O s
132 -0.771786 6 H py 135 0.752344 6 H py
12 -0.729918 1 C py 119 -0.578689 5 H s
Vector 119 Occ=0.000000D+00 E= 3.897515D+00
MO Center= -1.6D+00, -4.5D-01, 5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.147501 3 C s 39 3.003868 2 O s
43 2.227580 2 O s 97 -1.564829 4 O s
10 -1.405455 1 C s 69 1.327401 3 C px
71 -1.205424 3 C pz 11 -1.135284 1 C px
70 1.068312 3 C py 84 0.905501 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.267595D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.012705 1 C s 14 2.007607 1 C s
27 1.688115 1 C dyy 29 1.671291 1 C dzz
118 -1.147185 5 H s 128 -1.103765 6 H s
138 -1.103847 7 H s 10 -1.081780 1 C s
39 -0.996819 2 O s 145 0.937142 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692953D+00
MO Center= 4.6D-01, -7.4D-02, 8.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.005501 2 O py 38 0.891063 2 O pz
41 -0.812250 2 O py 33 -0.791486 2 O py
42 -0.719815 2 O pz 34 -0.701405 2 O pz
95 0.673714 4 O py 96 0.597050 4 O pz
91 -0.535004 4 O py 130 -0.503844 6 H s
Vector 122 Occ=0.000000D+00 E= 4.765636D+00
MO Center= 1.2D+00, 4.6D-01, -5.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.007957 4 O px 72 0.829868 3 C s
96 0.804539 4 O pz 90 -0.795507 4 O px
95 -0.712750 4 O py 40 -0.695428 2 O px
92 -0.626363 4 O pz 98 -0.609832 4 O px
73 -0.578055 3 C px 91 0.554899 4 O py
Vector 123 Occ=0.000000D+00 E= 4.774325D+00
MO Center= 9.2D-01, 3.2D-01, -3.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.965739 4 O py 96 0.855615 4 O pz
91 -0.767198 4 O py 92 -0.679714 4 O pz
37 -0.627178 2 O py 38 -0.555861 2 O pz
33 0.495330 2 O py 99 -0.461628 4 O py
34 0.438997 2 O pz 100 -0.408966 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.783697D+00
MO Center= -1.6D+00, -5.5D-02, 6.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.124057 1 C py 9 0.996431 1 C pz
128 0.943330 6 H s 138 -0.943401 7 H s
142 0.853142 7 H py 133 0.820494 6 H pz
21 0.680692 1 C dyy 23 -0.680739 1 C dzz
19 -0.465405 1 C dxy 129 -0.439972 6 H s
Vector 125 Occ=0.000000D+00 E= 4.828143D+00
MO Center= -1.4D+00, -4.3D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.232575 5 H s 39 1.184803 2 O s
68 1.182740 3 C s 22 -1.168991 1 C dyz
9 1.153221 1 C pz 8 -1.022358 1 C py
82 -0.783394 3 C dxx 64 -0.774896 3 C s
123 0.730794 5 H pz 28 -0.659566 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.855869D+00
MO Center= -1.6D-01, -2.5D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.884066 2 O s 10 1.750523 1 C s
68 1.547506 3 C s 72 1.084609 3 C s
39 -1.032806 2 O s 36 -1.021211 2 O px
32 0.804506 2 O px 97 0.773582 4 O s
38 -0.739878 2 O pz 69 -0.715630 3 C px
Vector 127 Occ=0.000000D+00 E= 5.722641D+00
MO Center= 5.5D-01, -1.2D-02, 1.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.946335 3 C px 67 -1.455551 3 C pz
68 1.348510 3 C s 36 1.340356 2 O px
66 1.290000 3 C py 64 -1.256032 3 C s
97 1.250876 4 O s 38 -1.025896 2 O pz
43 -1.017079 2 O s 37 0.909214 2 O py
Vector 128 Occ=0.000000D+00 E= 6.346888D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.102009 3 C s 97 -6.192115 4 O s
82 5.363769 3 C dxx 84 -5.094964 3 C dxz
39 -4.546675 2 O s 83 4.515500 3 C dxy
68 -3.914738 3 C s 87 3.758069 3 C dzz
85 3.357117 3 C dyy 86 -3.312802 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409341D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.938467 4 O dxy 107 0.831518 4 O dxz
108 -0.705060 4 O dyy 110 0.705127 4 O dzz
112 -0.465890 4 O dxy 113 -0.412769 4 O dxz
114 0.348918 4 O dyy 116 -0.348974 4 O dzz
48 -0.294176 2 O dxy 49 -0.260671 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.421480D+00
MO Center= 1.5D+00, 6.4D-01, -7.3D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.510303 4 O dyz 10 0.825486 1 C s
115 -0.775223 4 O dyz 107 -0.693655 4 O dxz
106 0.614448 4 O dxy 39 -0.542922 2 O s
105 -0.420252 4 O dxx 43 -0.406534 2 O s
11 0.364204 1 C px 113 0.323709 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.576191D+00
MO Center= 1.9D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.810390 2 O dyy 52 -0.810479 2 O dzz
48 -0.603144 2 O dxy 106 -0.588192 4 O dxy
49 -0.533863 2 O dxz 107 -0.521015 4 O dxz
56 -0.505522 2 O dyy 58 0.505468 2 O dzz
128 0.450300 6 H s 138 -0.450024 7 H s
Vector 132 Occ=0.000000D+00 E= 6.594627D+00
MO Center= 2.1D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.646011 2 O s 64 -1.991325 3 C s
82 -1.742149 3 C dxx 51 1.681906 2 O dyz
84 1.413702 3 C dxz 97 1.296912 4 O s
83 -1.253106 3 C dxy 57 -1.188964 2 O dyz
68 1.167552 3 C s 87 -1.093534 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.666826D+00
MO Center= 5.0D-01, -3.5D-02, 3.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.181861 2 O dxy 49 1.047572 2 O dxz
54 -0.814437 2 O dxy 55 -0.721897 2 O dxz
106 -0.515638 4 O dxy 108 -0.479442 4 O dyy
110 0.479350 4 O dzz 107 -0.457050 4 O dxz
112 0.352182 4 O dxy 114 0.321210 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.828488D+00
MO Center= 1.2D+00, 3.9D-01, -4.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.878888 2 O s 43 0.906930 2 O s
105 0.882581 4 O dxx 97 -0.873402 4 O s
109 0.836687 4 O dyz 98 0.746932 4 O px
111 -0.741168 4 O dxx 40 -0.718658 2 O px
115 -0.637380 4 O dyz 82 -0.612131 3 C dxx
Vector 135 Occ=0.000000D+00 E= 6.959213D+00
MO Center= 8.6D-01, 2.0D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.096749 3 C dxy 84 0.971787 3 C dxz
106 -0.876026 4 O dxy 112 0.866952 4 O dxy
107 -0.776129 4 O dxz 113 0.767953 4 O dxz
85 0.728424 3 C dyy 87 -0.728104 3 C dzz
54 0.668017 2 O dxy 48 -0.656355 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.015773D+00
MO Center= 5.0D-01, -2.6D-02, 2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.233655 4 O s 39 4.021622 2 O s
69 2.973090 3 C px 43 2.315169 2 O s
71 -2.183934 3 C pz 101 -2.169412 4 O s
40 1.941334 2 O px 70 1.935555 3 C py
65 1.782639 3 C px 55 -1.601592 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.098212D+00
MO Center= 8.4D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.453132 3 C s 97 2.328614 4 O s
64 1.244637 3 C s 79 -1.100175 3 C dyy
81 -1.049714 3 C dzz 82 -1.042085 3 C dxx
43 -1.017477 2 O s 85 -0.988546 3 C dyy
87 -0.935793 3 C dzz 76 -0.914973 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.128238D+00
MO Center= 1.8D-01, -2.2D-01, 2.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.874678 2 O s 68 1.160561 3 C s
47 -1.088444 2 O dxx 53 1.024510 2 O dxx
6 -0.997287 1 C s 86 0.920780 3 C dyz
87 -0.867482 3 C dzz 85 -0.755941 3 C dyy
58 -0.727669 2 O dzz 56 -0.671964 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.517786D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.610097 1 C s 6 6.300012 1 C s
18 -3.162862 1 C dxx 21 -3.167527 1 C dyy
23 -3.167201 1 C dzz 29 -2.634025 1 C dzz
24 -2.615383 1 C dxx 27 -2.628429 1 C dyy
2 -1.796028 1 C s 68 -1.317762 3 C s
Vector 140 Occ=0.000000D+00 E= 8.676295D+00
MO Center= 7.4D-01, 1.7D-01, -1.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.811189 3 C s 64 4.285606 3 C s
82 -3.883015 3 C dxx 87 -3.584446 3 C dzz
85 -3.508613 3 C dyy 76 -3.087186 3 C dxx
81 -3.028432 3 C dzz 79 -3.011589 3 C dyy
43 -2.496772 2 O s 60 -1.694940 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742508D+01
MO Center= 1.0D+00, 3.2D-01, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.376680 4 O s 97 5.117003 4 O s
35 4.708183 2 O s 108 -2.716733 4 O dyy
110 -2.715134 4 O dzz 105 -2.700336 4 O dxx
39 2.247852 2 O s 114 -2.163670 4 O dyy
116 -2.153757 4 O dzz 111 -2.130350 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754719D+01
MO Center= 4.9D-01, -5.0D-02, 5.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.243413 2 O s 97 -6.452822 4 O s
35 5.963663 2 O s 93 -4.035633 4 O s
50 -2.723619 2 O dyy 52 -2.724963 2 O dzz
47 -2.707106 2 O dxx 69 2.568364 3 C px
53 -2.466685 2 O dxx 56 -2.432833 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.468396D+01
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.928336 1 C s 6 5.562388 1 C s
2 -4.487121 1 C s 24 -2.885615 1 C dxx
27 -2.783474 1 C dyy 29 -2.788453 1 C dzz
18 -2.741946 1 C dxx 21 -2.724132 1 C dyy
23 -2.723659 1 C dzz 1 2.530597 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514423D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.385740 3 C s 64 5.008202 3 C s
60 -4.541008 3 C s 85 -3.382146 3 C dyy
87 -3.325513 3 C dzz 82 -3.176658 3 C dxx
43 -3.136074 2 O s 79 -2.773798 3 C dyy
81 -2.757401 3 C dzz 76 -2.692504 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.693505D+01
MO Center= 1.1D+00, 3.9D-01, -4.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.474518 4 O s 93 4.558754 4 O s
89 -3.719945 4 O s 35 3.059025 2 O s
88 2.320555 4 O s 31 -2.264051 2 O s
114 -2.085465 4 O dyy 116 -2.075816 4 O dzz
111 -2.053160 4 O dxx 105 -2.014950 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.762231D+01
MO Center= 3.8D-01, -1.2D-01, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.557715 2 O s 97 -6.380435 4 O s
35 4.288177 2 O s 31 -3.767875 2 O s
69 2.754604 3 C px 53 -2.415310 2 O dxx
93 -2.391273 4 O s 56 -2.367848 2 O dyy
58 -2.364146 2 O dzz 30 2.331113 2 O s
center of mass
--------------
x = 0.26919669 y = 0.06790958 z = -0.07661671
moments of inertia (a.u.)
------------------
106.792126357168 -93.946053077974 105.991724097550
-93.946053077974 376.678835825963 47.009237905394
105.991724097550 47.009237905394 365.303205044124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.107425 -1.882143 -1.882143 2.656861
1 0 1 0 -0.123150 -0.672345 -0.672345 1.221540
1 0 0 1 0.138895 0.758616 0.758616 -1.378337
2 2 0 0 -7.708851 -93.754960 -93.754960 179.801069
2 1 1 0 1.083161 -24.678985 -24.678985 50.441131
2 1 0 1 -1.221847 27.843189 27.843189 -56.908225
2 0 2 0 -14.180784 -20.766505 -20.766505 27.352226
2 0 1 1 -0.018004 12.038311 12.038311 -24.094625
2 0 0 2 -14.176572 -23.679561 -23.679561 33.182551
Line search:
step= 1.00 grad=-2.3D-05 hess= 4.3D-06 energy= -228.205749 mode=downhill
new step= 2.70 predicted energy= -228.205762
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 -1.63488098 -0.28780932 0.32466842
2 O 8.0000 -0.06236857 -0.40497045 0.45697119
3 C 6.0000 0.76607007 0.17225847 -0.19434057
4 O 8.0000 1.59858968 0.68054695 -0.76784208
5 H 1.0000 -1.94828836 -0.97434252 1.09899373
6 H 1.0000 -1.85044465 -0.61847930 -0.68387784
7 H 1.0000 -1.85054526 0.75306876 0.53212360
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.1771686874
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6978204506 1.2690526699 -1.4319597072
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 106.6
Time prior to 1st pass: 106.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2056188806 -3.39D+02 1.64D-04 1.03D-03 107.3
d= 0,ls=0.0,diis 2 -228.2057575477 -1.39D-04 1.94D-05 1.83D-05 107.9
d= 0,ls=0.0,diis 3 -228.2057580087 -4.61D-07 1.44D-05 1.70D-05 108.6
d= 0,ls=0.0,diis 4 -228.2057587762 -7.67D-07 6.43D-06 9.05D-06 109.2
Total DFT energy = -228.205758776162
One electron energy = -522.029760523115
Coulomb energy = 211.440169620281
Exchange-Corr. energy = -28.793336560686
Nuclear repulsion energy = 111.177168687358
Numeric. integr. density = 29.999999337707
Total iterative time = 2.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951949D+01
MO Center= -6.2D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463223 2 O s
39 0.038225 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949112D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463405 4 O s
97 0.042213 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064828D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565019 3 C s 60 0.453162 3 C s
68 0.094801 3 C s 64 0.030735 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050676D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453493 1 C s
10 0.060142 1 C s 6 0.031735 1 C s
Vector 5 Occ=2.000000D+00 E=-1.453906D+00
MO Center= 4.8D-01, -4.4D-03, 5.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.413206 2 O s 64 0.305038 3 C s
93 0.254056 4 O s 39 0.181851 2 O s
68 0.154997 3 C s 31 -0.138491 2 O s
60 -0.118198 3 C s 97 0.095499 4 O s
30 -0.090321 2 O s 89 -0.088064 4 O s
Vector 6 Occ=2.000000D+00 E=-1.415931D+00
MO Center= 9.4D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.420361 4 O s 35 -0.309043 2 O s
97 0.257276 4 O s 39 -0.202948 2 O s
89 -0.143233 4 O s 61 0.117014 3 C px
65 0.111171 3 C px 31 0.102617 2 O s
88 -0.093026 4 O s 94 -0.085692 4 O px
Vector 7 Occ=2.000000D+00 E=-1.026176D+00
MO Center= -9.3D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387353 1 C s 36 -0.222042 2 O px
64 -0.214609 3 C s 32 -0.150950 2 O px
2 -0.137325 1 C s 10 0.137853 1 C s
40 -0.118418 2 O px 1 -0.091420 1 C s
97 0.091331 4 O s 39 0.088697 2 O s
Vector 8 Occ=2.000000D+00 E=-8.521320D-01
MO Center= -6.9D-01, -2.1D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.313947 3 C s 39 -0.284849 2 O s
6 0.265709 1 C s 35 -0.266136 2 O s
97 -0.183454 4 O s 38 -0.142882 2 O pz
36 0.135209 2 O px 93 -0.135708 4 O s
37 0.126626 2 O py 10 0.114808 1 C s
Vector 9 Occ=2.000000D+00 E=-8.011196D-01
MO Center= 4.0D-01, 1.6D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209109 2 O py 38 0.185329 2 O pz
66 0.180526 3 C py 41 0.164641 2 O py
67 0.159998 3 C pz 95 0.148131 4 O py
42 0.145916 2 O pz 33 0.140815 2 O py
96 0.131291 4 O pz 62 0.128428 3 C py
Vector 10 Occ=2.000000D+00 E=-7.996445D-01
MO Center= 1.9D-01, -5.0D-02, 5.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.186857 2 O px 65 0.161680 3 C px
40 0.141682 2 O px 94 0.140337 4 O px
38 0.138772 2 O pz 6 0.132171 1 C s
67 0.125081 3 C pz 32 0.122733 2 O px
37 -0.123001 2 O py 61 0.112061 3 C px
Vector 11 Occ=2.000000D+00 E=-7.946845D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.346221 4 O s 93 0.319774 4 O s
94 0.235199 4 O px 64 -0.223966 3 C s
96 -0.176265 4 O pz 90 0.172946 4 O px
95 0.156223 4 O py 65 -0.142129 3 C px
92 -0.128724 4 O pz 98 0.123732 4 O px
Vector 12 Occ=2.000000D+00 E=-7.054184D-01
MO Center= -5.7D-01, 8.4D-02, -9.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185621 1 C py 95 -0.176215 4 O py
9 0.164507 1 C pz 128 -0.158231 6 H s
138 0.158261 7 H s 96 -0.156169 4 O pz
4 0.132857 1 C py 99 -0.127166 4 O py
91 -0.119695 4 O py 5 0.117745 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.959995D-01
MO Center= -4.1D-01, -9.3D-02, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.189970 5 H s 9 0.164198 1 C pz
94 -0.163454 4 O px 96 -0.147085 4 O pz
8 -0.145526 1 C py 117 0.137632 5 H s
95 0.130349 4 O py 5 0.118369 1 C pz
98 -0.116265 4 O px 90 -0.111072 4 O px
Vector 14 Occ=2.000000D+00 E=-6.547788D-01
MO Center= -4.3D-01, -1.6D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.172033 2 O pz 118 0.161212 5 H s
94 0.159916 4 O px 9 0.157081 1 C pz
37 0.152427 2 O py 8 -0.139194 1 C py
42 -0.130685 2 O pz 39 -0.128145 2 O s
36 -0.126228 2 O px 98 0.122604 4 O px
Vector 15 Occ=2.000000D+00 E=-6.346408D-01
MO Center= -1.1D-01, 1.2D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.227169 2 O py 38 0.201304 2 O pz
95 -0.189560 4 O py 41 0.185432 2 O py
96 -0.167983 4 O pz 42 0.164323 2 O pz
33 0.154046 2 O py 99 -0.140955 4 O py
34 0.136506 2 O pz 128 0.133526 6 H s
Vector 16 Occ=0.000000D+00 E=-2.970794D-01
MO Center= 2.0D-02, 2.4D-02, -2.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.324592 1 C px 69 0.311232 3 C px
7 0.277002 1 C px 39 -0.276367 2 O s
65 0.218405 3 C px 10 0.211265 1 C s
67 0.206958 3 C pz 71 0.205554 3 C pz
6 0.200118 1 C s 66 -0.183392 3 C py
Vector 17 Occ=0.000000D+00 E=-2.498756D-01
MO Center= -2.1D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.450986 2 O s 72 -0.393676 3 C s
68 -0.380717 3 C s 11 -0.295014 1 C px
97 0.257825 4 O s 35 0.223406 2 O s
15 -0.194216 1 C px 98 -0.175145 4 O px
69 0.171788 3 C px 120 -0.168932 5 H s
Vector 18 Occ=0.000000D+00 E=-2.465145D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458058 3 C py 71 0.405786 3 C pz
66 0.325178 3 C py 67 0.288095 3 C pz
99 -0.248712 4 O py 100 -0.220387 4 O pz
41 -0.218999 2 O py 95 -0.204657 4 O py
62 0.202063 3 C py 42 -0.193906 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.653335D-01
MO Center= -1.1D+00, -4.1D-02, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.298719 1 C s 10 0.868621 1 C s
72 -0.852873 3 C s 130 -0.604912 6 H s
140 -0.604996 7 H s 11 0.363353 1 C px
43 -0.305617 2 O s 15 0.303309 1 C px
69 -0.300734 3 C px 129 -0.276552 6 H s
Vector 20 Occ=0.000000D+00 E=-1.428502D-01
MO Center= -6.1D-01, -3.6D-01, 4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.215982 3 C s 14 1.139158 1 C s
10 0.726833 1 C s 120 -0.716526 5 H s
68 0.693702 3 C s 130 -0.575104 6 H s
140 -0.575183 7 H s 119 -0.437323 5 H s
15 -0.422176 1 C px 129 -0.396943 6 H s
Vector 21 Occ=0.000000D+00 E=-1.217087D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.468321 6 H s 140 -1.467873 7 H s
74 -0.306085 3 C py 129 0.290370 6 H s
139 -0.290185 7 H s 16 0.279074 1 C py
75 -0.271585 3 C pz 17 0.247508 1 C pz
12 0.177843 1 C py 13 0.157756 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.189384D-01
MO Center= -9.2D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.426170 5 H s 130 -0.790713 6 H s
140 -0.791292 7 H s 68 0.449546 3 C s
75 0.433320 3 C pz 43 -0.418099 2 O s
74 -0.384297 3 C py 72 0.330941 3 C s
14 0.270048 1 C s 129 -0.214919 6 H s
Vector 23 Occ=0.000000D+00 E=-9.729136D-02
MO Center= -1.3D+00, -2.0D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.095989 5 H s 17 -1.698486 1 C pz
130 -1.583722 6 H s 140 -1.584574 7 H s
16 1.506328 1 C py 119 1.310126 5 H s
10 0.975388 1 C s 129 -0.791391 6 H s
139 -0.791823 7 H s 14 0.637480 1 C s
Vector 24 Occ=0.000000D+00 E=-8.197754D-02
MO Center= -9.3D-01, -2.0D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.968504 6 H s 140 -2.967772 7 H s
16 1.685371 1 C py 17 1.494861 1 C pz
129 1.318859 6 H s 139 -1.318425 7 H s
74 0.566637 3 C py 12 0.500990 1 C py
75 0.502642 3 C pz 13 0.444381 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.704523D-02
MO Center= -7.6D-01, -4.2D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.635080 1 C py 17 1.448316 1 C pz
130 0.942379 6 H s 140 -0.943228 7 H s
129 0.899155 6 H s 139 -0.899475 7 H s
74 -0.873516 3 C py 75 -0.773002 3 C pz
12 0.281704 1 C py 13 0.249674 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.646970D-02
MO Center= -3.3D-01, 7.4D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.969981 4 O s 15 -1.051179 1 C px
75 1.036915 3 C pz 17 -1.019298 1 C pz
74 -0.917839 3 C py 16 0.900791 1 C py
39 -0.759560 2 O s 120 0.761684 5 H s
73 -0.669584 3 C px 130 -0.568627 6 H s
Vector 27 Occ=0.000000D+00 E=-5.876608D-02
MO Center= -5.4D-01, -2.9D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.227613 2 O s 17 1.826969 1 C pz
68 -1.794723 3 C s 120 -1.675355 5 H s
16 -1.620187 1 C py 14 -1.547621 1 C s
15 -1.549930 1 C px 73 -1.352951 3 C px
72 1.100078 3 C s 46 -0.777938 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.414218D-02
MO Center= 4.4D-01, 2.1D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.065128 2 O s 73 1.988887 3 C px
101 -1.423452 4 O s 14 -1.208916 1 C s
130 1.051865 6 H s 140 1.052289 7 H s
72 -0.941409 3 C s 71 -0.548531 3 C pz
75 -0.543392 3 C pz 70 0.486104 3 C py
Vector 29 Occ=0.000000D+00 E=-2.394725D-02
MO Center= -1.4D+00, 9.2D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.187552 1 C s 72 -4.350586 3 C s
130 -2.682294 6 H s 140 -2.682193 7 H s
73 2.305479 3 C px 10 -1.811200 1 C s
15 1.543052 1 C px 68 -1.275859 3 C s
120 -0.966514 5 H s 44 0.791950 2 O px
Vector 30 Occ=0.000000D+00 E=-3.153537D-03
MO Center= -1.0D+00, -9.2D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.494420 3 C s 120 -4.405136 5 H s
15 -2.618190 1 C px 73 -1.975210 3 C px
17 1.491139 1 C pz 10 -1.341886 1 C s
16 -1.321142 1 C py 68 -1.038170 3 C s
119 1.004029 5 H s 101 -0.949902 4 O s
Vector 31 Occ=0.000000D+00 E= 5.556913D-03
MO Center= -2.1D+00, 4.6D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.124425 6 H s 140 -5.124657 7 H s
16 1.921533 1 C py 17 1.702951 1 C pz
129 -1.398873 6 H s 139 1.398573 7 H s
12 -0.959879 1 C py 13 -0.850907 1 C pz
128 -0.387724 6 H s 138 0.387753 7 H s
Vector 32 Occ=0.000000D+00 E= 1.284791D-02
MO Center= -1.7D+00, -7.4D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.356654 5 H s 72 3.835017 3 C s
130 -2.946026 6 H s 140 -2.946329 7 H s
14 -2.825362 1 C s 17 -1.722150 1 C pz
16 1.527091 1 C py 15 -1.318633 1 C px
10 -1.271710 1 C s 73 -1.171077 3 C px
Vector 33 Occ=0.000000D+00 E= 1.674073D-02
MO Center= -4.9D-01, -2.0D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.616068 1 C s 68 5.451400 3 C s
72 4.375885 3 C s 43 -3.927451 2 O s
10 2.513853 1 C s 130 -2.143610 6 H s
140 -2.143033 7 H s 120 -2.087187 5 H s
15 -1.930801 1 C px 119 -1.889157 5 H s
Vector 34 Occ=0.000000D+00 E= 5.019652D-02
MO Center= 3.1D-01, 8.7D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.930814 6 H s 140 -2.929751 7 H s
16 1.911182 1 C py 17 1.694979 1 C pz
45 -1.320312 2 O py 46 -1.170306 2 O pz
103 0.888062 4 O py 104 0.787725 4 O pz
12 0.300014 1 C py 13 0.265993 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.199499D-02
MO Center= 5.5D-02, 2.9D-01, -3.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.711260 1 C s 43 4.615883 2 O s
72 -4.174231 3 C s 129 -2.753296 6 H s
139 -2.754005 7 H s 101 -2.712790 4 O s
10 2.202497 1 C s 46 -2.207239 2 O pz
69 2.000702 3 C px 45 1.956132 2 O py
Vector 36 Occ=0.000000D+00 E= 8.858347D-02
MO Center= -4.9D-01, -1.6D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.240346 1 C s 72 -6.785120 3 C s
10 5.259706 1 C s 43 -4.363601 2 O s
68 -4.247019 3 C s 101 3.920105 4 O s
119 -3.227711 5 H s 15 2.961009 1 C px
73 2.839451 3 C px 129 -2.794176 6 H s
Vector 37 Occ=0.000000D+00 E= 1.054733D-01
MO Center= 1.1D+00, -7.2D-01, 8.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.655063 3 C s 44 5.551899 2 O px
10 4.712269 1 C s 72 -4.505958 3 C s
14 2.939390 1 C s 43 1.929026 2 O s
75 -1.847798 3 C pz 74 1.639007 3 C py
15 1.341604 1 C px 11 1.279007 1 C px
Vector 38 Occ=0.000000D+00 E= 1.084155D-01
MO Center= -4.1D-02, -3.8D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.864077 1 C s 43 -4.288484 2 O s
10 4.152330 1 C s 72 -4.054949 3 C s
44 3.432346 2 O px 15 2.388447 1 C px
73 1.874451 3 C px 120 -1.530618 5 H s
11 1.159397 1 C px 6 -1.057587 1 C s
Vector 39 Occ=0.000000D+00 E= 1.095680D-01
MO Center= 8.1D-01, 7.5D-02, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.613662 6 H s 140 -2.613157 7 H s
74 1.986932 3 C py 75 1.763091 3 C pz
45 -1.685917 2 O py 103 -1.506280 4 O py
46 -1.496498 2 O pz 104 -1.337414 4 O pz
16 1.322391 1 C py 17 1.172910 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.349716D-01
MO Center= 9.7D-01, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.714182 4 O s 68 -5.875930 3 C s
72 -4.729721 3 C s 14 -3.099533 1 C s
43 2.497874 2 O s 10 -1.998521 1 C s
102 -1.637613 4 O px 75 1.427915 3 C pz
74 -1.265565 3 C py 69 -1.059135 3 C px
Vector 41 Occ=0.000000D+00 E= 1.431692D-01
MO Center= 1.4D+00, 1.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.064528 2 O s 72 -9.659814 3 C s
68 -7.121345 3 C s 73 6.674824 3 C px
14 4.177632 1 C s 15 2.630508 1 C px
102 -2.627334 4 O px 75 -1.702404 3 C pz
69 1.670680 3 C px 74 1.508712 3 C py
Vector 42 Occ=0.000000D+00 E= 2.040959D-01
MO Center= -1.1D+00, -2.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.606679 6 H s 139 -1.606388 7 H s
128 -1.014561 6 H s 138 1.014405 7 H s
16 0.998588 1 C py 17 0.885502 1 C pz
12 -0.686096 1 C py 74 -0.624272 3 C py
13 -0.608412 1 C pz 75 -0.553118 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.251472D-01
MO Center= -1.7D+00, 8.3D-02, -9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.453613 3 C s 14 -2.833244 1 C s
17 2.612877 1 C pz 119 -2.585750 5 H s
120 -2.342738 5 H s 16 -2.317925 1 C py
72 2.174492 3 C s 39 -2.088921 2 O s
43 -1.829048 2 O s 129 1.656580 6 H s
Vector 44 Occ=0.000000D+00 E= 2.619490D-01
MO Center= -1.0D+00, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.778654 6 H s 140 -1.776788 7 H s
16 1.664741 1 C py 17 1.477645 1 C pz
129 0.950473 6 H s 139 -0.949141 7 H s
45 -0.632060 2 O py 46 -0.562052 2 O pz
70 0.547183 3 C py 83 -0.517353 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.782289D-01
MO Center= -8.4D-01, 5.1D-02, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.887764 1 C s 43 -5.358163 2 O s
68 3.488330 3 C s 14 2.948498 1 C s
6 -2.905182 1 C s 72 2.915872 3 C s
11 2.585556 1 C px 129 -1.814010 6 H s
139 -1.814902 7 H s 27 -1.587497 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.237464D-01
MO Center= -1.3D+00, -3.1D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.182565 1 C s 68 -8.286132 3 C s
10 5.703753 1 C s 72 -3.398894 3 C s
69 3.253080 3 C px 129 -3.203000 6 H s
139 -3.202058 7 H s 44 2.917040 2 O px
120 -2.848181 5 H s 64 2.656158 3 C s
Vector 47 Occ=0.000000D+00 E= 3.346869D-01
MO Center= -2.1D+00, -1.6D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.987612 1 C s 6 -5.308827 1 C s
129 -3.103927 6 H s 139 -3.103162 7 H s
24 -3.058856 1 C dxx 29 -2.691586 1 C dzz
27 -2.668793 1 C dyy 72 -2.333223 3 C s
119 -2.068982 5 H s 15 1.565933 1 C px
Vector 48 Occ=0.000000D+00 E= 3.444340D-01
MO Center= -5.6D-01, 7.2D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.639097 6 H s 140 -2.633719 7 H s
12 -1.983461 1 C py 129 -1.916616 6 H s
139 1.918688 7 H s 13 -1.762471 1 C pz
16 1.298292 1 C py 17 1.152987 1 C pz
70 1.130581 3 C py 71 1.000547 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.491342D-01
MO Center= -1.9D+00, -6.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.442797 1 C s 119 -4.892082 5 H s
43 -4.222667 2 O s 10 3.876810 1 C s
68 2.693049 3 C s 13 2.587062 1 C pz
130 -2.560243 6 H s 140 -2.566897 7 H s
120 2.389690 5 H s 12 -2.298778 1 C py
Vector 50 Occ=0.000000D+00 E= 3.663240D-01
MO Center= -6.4D-01, 1.1D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.271361 1 C py 129 2.168734 6 H s
139 -2.169093 7 H s 13 2.015763 1 C pz
130 -1.796078 6 H s 140 1.794052 7 H s
70 1.416460 3 C py 71 1.255766 3 C pz
128 0.827118 6 H s 138 -0.826384 7 H s
Vector 51 Occ=0.000000D+00 E= 3.933620D-01
MO Center= -2.5D-01, -3.4D-02, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.351695 3 C s 14 7.100427 1 C s
43 -6.429372 2 O s 64 -5.144400 3 C s
101 -4.789922 4 O s 82 -2.938426 3 C dxx
87 -2.536034 3 C dzz 85 -2.478922 3 C dyy
120 -1.869250 5 H s 46 1.815433 2 O pz
Vector 52 Occ=0.000000D+00 E= 4.254101D-01
MO Center= 6.0D-01, 3.9D-01, -4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.239497 4 O s 68 -9.294020 3 C s
69 -6.381813 3 C px 97 5.544552 4 O s
43 -5.428801 2 O s 71 5.059740 3 C pz
14 4.828147 1 C s 70 -4.484161 3 C py
39 -3.483657 2 O s 102 -3.276934 4 O px
Vector 53 Occ=0.000000D+00 E= 4.425611D-01
MO Center= 5.6D-01, -4.1D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.090278 3 C s 43 -9.813415 2 O s
72 7.662027 3 C s 14 -6.253834 1 C s
64 -5.332927 3 C s 44 -5.102913 2 O px
71 2.790196 3 C pz 85 -2.741530 3 C dyy
87 -2.711810 3 C dzz 70 -2.472746 3 C py
Vector 54 Occ=0.000000D+00 E= 4.590029D-01
MO Center= -2.6D-01, -2.4D-02, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.014477 1 C py 45 -0.931581 2 O py
13 0.898829 1 C pz 46 -0.825607 2 O pz
83 0.648957 3 C dxy 129 0.607020 6 H s
139 -0.607485 7 H s 84 0.575506 3 C dxz
70 0.521448 3 C py 71 0.461536 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.030319D-01
MO Center= -7.9D-02, -2.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.690787 1 C s 43 -6.526689 2 O s
44 4.540228 2 O px 6 -4.258262 1 C s
11 3.499928 1 C px 27 -2.271071 1 C dyy
29 -2.250754 1 C dzz 24 -2.062136 1 C dxx
69 -1.315658 3 C px 39 -1.234991 2 O s
Vector 56 Occ=0.000000D+00 E= 5.394713D-01
MO Center= -2.7D-01, -1.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.379518 2 O s 69 5.187902 3 C px
39 4.817159 2 O s 101 -3.796288 4 O s
14 -3.397694 1 C s 68 -3.184157 3 C s
71 -2.992783 3 C pz 70 2.652705 3 C py
10 -1.372516 1 C s 97 -1.247505 4 O s
Vector 57 Occ=0.000000D+00 E= 5.905301D-01
MO Center= 6.3D-01, 2.1D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.572490 2 O s 68 -5.211289 3 C s
69 5.209321 3 C px 101 -4.548898 4 O s
71 -3.818462 3 C pz 97 -3.752023 4 O s
70 3.384138 3 C py 39 3.046575 2 O s
10 2.586303 1 C s 14 -2.282450 1 C s
Vector 58 Occ=0.000000D+00 E= 6.077301D-01
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.738964 7 H pz 135 0.715305 6 H py
125 -0.517175 5 H py 126 -0.458444 5 H pz
136 -0.240364 6 H pz 145 -0.152941 7 H py
83 -0.059809 3 C dxy 27 0.058207 1 C dyy
29 -0.057953 1 C dzz 84 -0.052926 3 C dxz
Vector 59 Occ=0.000000D+00 E= 6.583191D-01
MO Center= 1.3D-01, 4.3D-02, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.155794 3 C dxy 84 1.023873 3 C dxz
85 0.841380 3 C dyy 87 -0.840816 3 C dzz
128 -0.825198 6 H s 138 0.824612 7 H s
99 -0.670642 4 O py 25 0.652464 1 C dxy
100 -0.594632 4 O pz 26 0.578976 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.703064D-01
MO Center= 2.1D-01, -5.9D-02, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.055757 4 O s 64 -4.230478 3 C s
43 -3.878429 2 O s 82 -3.821006 3 C dxx
14 -3.486016 1 C s 101 2.898511 4 O s
69 -2.768020 3 C px 39 2.605426 2 O s
84 2.367807 3 C dxz 72 2.238591 3 C s
Vector 61 Occ=0.000000D+00 E= 7.487235D-01
MO Center= -7.8D-01, -1.5D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.418407 1 C py 13 1.257242 1 C pz
128 1.004727 6 H s 138 -1.004737 7 H s
45 -0.745843 2 O py 41 0.688380 2 O py
46 -0.661108 2 O pz 42 0.610315 2 O pz
99 -0.553913 4 O py 100 -0.491154 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.821995D-01
MO Center= -3.3D-01, -2.4D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.473608 3 C s 43 7.354782 2 O s
10 -2.609847 1 C s 14 -2.324552 1 C s
97 -2.290170 4 O s 72 -2.169430 3 C s
69 1.793341 3 C px 101 1.672792 4 O s
13 -1.212445 1 C pz 71 -1.132736 3 C pz
Vector 63 Occ=0.000000D+00 E= 7.919066D-01
MO Center= -3.4D-03, -2.9D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.935896 2 O s 97 4.827765 4 O s
72 2.535878 3 C s 68 -2.496804 3 C s
101 -2.354138 4 O s 35 -1.946042 2 O s
64 -1.846830 3 C s 43 -1.777617 2 O s
98 -1.635294 4 O px 10 -1.510998 1 C s
Vector 64 Occ=0.000000D+00 E= 8.225638D-01
MO Center= -8.1D-01, -1.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.147892 1 C s 72 -2.498991 3 C s
44 2.249297 2 O px 101 -2.155372 4 O s
118 1.940051 5 H s 40 -1.763625 2 O px
73 1.749157 3 C px 64 1.502230 3 C s
10 1.472062 1 C s 15 1.321522 1 C px
Vector 65 Occ=0.000000D+00 E= 8.236265D-01
MO Center= 7.7D-01, 4.2D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.503667 4 O py 100 1.334212 4 O pz
103 -1.063673 4 O py 12 1.007921 1 C py
104 -0.942874 4 O pz 13 0.895476 1 C pz
25 0.680822 1 C dxy 41 -0.637833 2 O py
74 0.620150 3 C py 26 0.601771 1 C dxz
Vector 66 Occ=0.000000D+00 E= 8.534774D-01
MO Center= 1.1D+00, 4.0D-01, -4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.194076 4 O s 43 3.014774 2 O s
98 2.952267 4 O px 64 2.405577 3 C s
73 2.196464 3 C px 69 1.709892 3 C px
97 -1.606213 4 O s 39 -1.553685 2 O s
87 1.468910 3 C dzz 84 -1.440441 3 C dxz
Vector 67 Occ=0.000000D+00 E= 8.603036D-01
MO Center= 5.9D-01, 4.0D-01, -4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.962039 4 O s 72 2.780143 3 C s
39 -2.322369 2 O s 10 2.304919 1 C s
40 2.126418 2 O px 68 1.698494 3 C s
100 -1.382393 4 O pz 99 1.225316 4 O py
69 1.157152 3 C px 11 1.069207 1 C px
Vector 68 Occ=0.000000D+00 E= 8.725693D-01
MO Center= -7.2D-01, -2.5D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.810120 6 H s 138 -1.809613 7 H s
12 1.616213 1 C py 130 -1.566562 6 H s
140 1.566693 7 H s 13 1.432690 1 C pz
16 -1.177696 1 C py 17 -1.044606 1 C pz
27 0.901479 1 C dyy 29 -0.901871 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.886834D-01
MO Center= -9.9D-02, -7.9D-02, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.739160 3 C s 10 -3.952691 1 C s
14 -2.566861 1 C s 40 -2.284344 2 O px
39 -1.891339 2 O s 46 1.561997 2 O pz
43 -1.476849 2 O s 72 1.451011 3 C s
101 -1.441465 4 O s 11 -1.425575 1 C px
Vector 70 Occ=0.000000D+00 E= 9.096653D-01
MO Center= -5.1D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.122162 4 O s 68 6.715215 3 C s
43 -3.921628 2 O s 118 2.465267 5 H s
72 2.258885 3 C s 13 -2.118904 1 C pz
28 1.936983 1 C dyz 42 1.899078 2 O pz
12 1.878896 1 C py 41 -1.683617 2 O py
Vector 71 Occ=0.000000D+00 E= 9.528900D-01
MO Center= -2.4D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.550379 1 C dxy 41 -1.392571 2 O py
26 1.374551 1 C dxz 42 -1.234994 2 O pz
45 0.832152 2 O py 130 -0.812675 6 H s
140 0.813055 7 H s 46 0.737495 2 O pz
134 0.685967 6 H px 144 -0.685633 7 H px
Vector 72 Occ=0.000000D+00 E= 9.771738D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.704105 1 C s 14 6.477850 1 C s
11 4.581728 1 C px 97 -3.262459 4 O s
43 -3.154607 2 O s 40 2.238290 2 O px
119 -2.043450 5 H s 44 1.996282 2 O px
6 -1.902323 1 C s 69 1.773784 3 C px
Vector 73 Occ=0.000000D+00 E= 1.083457D+00
MO Center= -4.1D-01, -1.4D-01, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.363195 3 C s 97 6.340366 4 O s
69 -4.556159 3 C px 39 -4.316990 2 O s
43 -4.235598 2 O s 64 -3.926918 3 C s
40 2.907750 2 O px 87 -2.628617 3 C dzz
85 -2.431941 3 C dyy 71 2.130841 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.091416D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.712522 1 C dyy 29 -1.711596 1 C dzz
125 1.309008 5 H py 126 1.161078 5 H pz
12 -1.118544 1 C py 129 -1.110214 6 H s
139 1.112827 7 H s 13 -0.987850 1 C pz
25 0.835732 1 C dxy 128 0.838358 6 H s
Vector 75 Occ=0.000000D+00 E= 1.129052D+00
MO Center= -1.5D+00, -1.5D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.948350 4 O s 28 -3.779613 1 C dyz
43 -3.606072 2 O s 69 -3.310523 3 C px
71 2.448661 3 C pz 101 2.373810 4 O s
39 -2.255421 2 O s 70 -2.170333 3 C py
64 -1.390628 3 C s 146 1.287591 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.185555D+00
MO Center= 5.8D-01, 3.2D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.622530 3 C s 39 13.663460 2 O s
97 -10.642908 4 O s 101 -9.865503 4 O s
69 9.540171 3 C px 71 -7.149584 3 C pz
70 6.336809 3 C py 64 -5.455077 3 C s
87 -4.029085 3 C dzz 82 -3.975977 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189191D+00
MO Center= -1.8D+00, -3.1D-02, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.422438 6 H s 138 -3.424172 7 H s
12 3.021403 1 C py 13 2.675436 1 C pz
129 2.285548 6 H s 139 -2.286530 7 H s
145 2.131095 7 H py 136 2.071250 6 H pz
8 1.658563 1 C py 130 -1.522277 6 H s
Vector 78 Occ=0.000000D+00 E= 1.197943D+00
MO Center= -1.7D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.709779 1 C s 118 3.647008 5 H s
13 -2.431886 1 C pz 119 2.438320 5 H s
12 2.156023 1 C py 28 2.148554 1 C dyz
39 1.934428 2 O s 126 -1.832046 5 H pz
125 1.624350 5 H py 129 -1.597857 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240383D+00
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.387490 1 C s 68 8.782266 3 C s
6 -7.666047 1 C s 43 -7.202153 2 O s
27 -6.257695 1 C dyy 29 -6.223384 1 C dzz
24 -5.204909 1 C dxx 97 4.300480 4 O s
64 -3.249716 3 C s 82 -2.620422 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.262602D+00
MO Center= 9.4D-02, -6.5D-02, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.320477 3 C s 43 -10.858059 2 O s
97 10.605502 4 O s 64 -8.476347 3 C s
69 -6.885818 3 C px 10 -6.441222 1 C s
82 -6.052184 3 C dxx 87 -5.898091 3 C dzz
85 -5.850231 3 C dyy 39 -5.755867 2 O s
Vector 81 Occ=0.000000D+00 E= 1.295192D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.823330 4 O dxy 113 0.729483 4 O dxz
25 -0.717571 1 C dxy 26 -0.635940 1 C dxz
114 -0.625003 4 O dyy 116 0.624652 4 O dzz
12 -0.621198 1 C py 128 -0.586269 6 H s
138 0.585551 7 H s 13 -0.550432 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.337035D+00
MO Center= 1.1D+00, 4.7D-01, -5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.848143 1 C s 68 -2.573747 3 C s
39 -2.151980 2 O s 10 2.069946 1 C s
6 1.476101 1 C s 115 -1.274101 4 O dyz
64 1.214681 3 C s 40 1.148221 2 O px
11 0.995639 1 C px 24 0.973420 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.359326D+00
MO Center= -1.6D+00, -2.6D-01, 2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.682032 1 C s 10 -5.276239 1 C s
27 4.724815 1 C dyy 29 4.697555 1 C dzz
14 3.892751 1 C s 11 -3.596173 1 C px
128 -3.590213 6 H s 138 -3.590806 7 H s
118 -3.384544 5 H s 145 2.387921 7 H py
Vector 84 Occ=0.000000D+00 E= 1.528591D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.233763 1 C dxy 26 1.093087 1 C dxz
12 0.816403 1 C py 41 -0.787493 2 O py
13 0.724057 1 C pz 54 0.721920 2 O dxy
56 -0.708135 2 O dyy 58 0.708100 2 O dzz
42 -0.697847 2 O pz 128 0.686454 6 H s
Vector 85 Occ=0.000000D+00 E= 1.546359D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.868783 3 C s 10 1.777649 1 C s
6 -1.633429 1 C s 57 -1.549874 2 O dyz
24 -1.541929 1 C dxx 64 -1.532776 3 C s
97 1.408210 4 O s 40 -1.390624 2 O px
82 -1.301410 3 C dxx 43 -1.279990 2 O s
Vector 86 Occ=0.000000D+00 E= 1.664448D+00
MO Center= 3.8D-01, -3.8D-02, 4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.207239 2 O dxy 55 1.069984 2 O dxz
25 0.943182 1 C dxy 26 0.835921 1 C dxz
112 -0.499298 4 O dxy 128 -0.500493 6 H s
138 0.500234 7 H s 114 -0.465811 4 O dyy
116 0.465832 4 O dzz 113 -0.442491 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.748513D+00
MO Center= -3.9D-02, -1.1D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.001905 2 O s 43 1.789617 2 O s
11 -1.478361 1 C px 40 -1.402982 2 O px
68 -1.373715 3 C s 24 -1.327640 1 C dxx
14 -1.302685 1 C s 6 -1.230070 1 C s
58 -0.830262 2 O dzz 35 -0.801927 2 O s
Vector 88 Occ=0.000000D+00 E= 2.052848D+00
MO Center= 4.5D-01, 5.3D-02, -5.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.311681 4 O s 39 9.048308 2 O s
84 8.363905 3 C dxz 64 -7.815870 3 C s
82 -7.815908 3 C dxx 83 -7.412932 3 C dxy
86 4.835890 3 C dyz 87 -4.157611 3 C dzz
85 -3.572435 3 C dyy 98 -3.391137 4 O px
Vector 89 Occ=0.000000D+00 E= 2.112170D+00
MO Center= 6.9D-01, 2.4D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.261556 2 O s 86 4.415553 3 C dyz
64 -4.307832 3 C s 40 3.593392 2 O px
84 3.536640 3 C dxz 87 -3.401359 3 C dzz
83 -3.136077 3 C dxy 85 -2.868180 3 C dyy
97 2.784341 4 O s 98 -2.643324 4 O px
Vector 90 Occ=0.000000D+00 E= 2.121877D+00
MO Center= 8.6D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.723843 3 C dxy 84 2.416837 3 C dxz
85 1.731510 3 C dyy 87 -1.733905 3 C dzz
99 -1.534417 4 O py 41 1.448793 2 O py
100 -1.359971 4 O pz 42 1.283284 2 O pz
112 1.229629 4 O dxy 113 1.089745 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198246D+00
MO Center= 3.0D-01, -1.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.368392 2 O s 68 -5.770351 3 C s
43 3.181246 2 O s 69 2.535446 3 C px
40 1.924207 2 O px 42 -1.901917 2 O pz
71 -1.910497 3 C pz 41 1.685659 2 O py
70 1.693214 3 C py 64 -1.593248 3 C s
Vector 92 Occ=0.000000D+00 E= 2.322988D+00
MO Center= -1.4D+00, -5.1D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.532830 6 H s 138 -2.532070 7 H s
12 1.388933 1 C py 13 1.232189 1 C pz
127 -1.035184 6 H s 137 1.034901 7 H s
136 0.865630 6 H pz 145 0.866001 7 H py
8 0.676273 1 C py 16 -0.612829 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383447D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.058420 4 O s 39 -8.824695 2 O s
69 -7.111941 3 C px 43 -6.194451 2 O s
101 5.427326 4 O s 71 5.250279 3 C pz
70 -4.653170 3 C py 98 -3.340392 4 O px
65 -2.440959 3 C px 40 -2.306039 2 O px
Vector 94 Occ=0.000000D+00 E= 2.509142D+00
MO Center= -1.3D+00, -3.4D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.399126 4 O s 82 -3.719414 3 C dxx
118 3.649206 5 H s 64 -3.078490 3 C s
84 2.954014 3 C dxz 83 -2.618184 3 C dxy
39 1.891667 2 O s 14 -1.722749 1 C s
13 -1.693285 1 C pz 100 1.511641 4 O pz
Vector 95 Occ=0.000000D+00 E= 2.524035D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.427094 3 C py 67 1.263767 3 C pz
128 -1.046888 6 H s 138 1.045204 7 H s
62 -0.911562 3 C py 70 -0.843964 3 C py
63 -0.807256 3 C pz 71 -0.747778 3 C pz
12 -0.741928 1 C py 13 -0.659527 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538197D+00
MO Center= 6.9D-01, 1.7D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.151607 3 C px 97 -1.844565 4 O s
10 -1.631687 1 C s 39 1.564842 2 O s
67 -1.426360 3 C pz 66 1.262902 3 C py
101 -1.145720 4 O s 98 0.959105 4 O px
65 -0.909414 3 C px 61 0.903983 3 C px
Vector 97 Occ=0.000000D+00 E= 2.695463D+00
MO Center= -3.7D-01, -3.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.083129 2 O s 14 3.061414 1 C s
43 -2.593285 2 O s 58 -2.334394 2 O dzz
56 -2.307596 2 O dyy 53 -2.199724 2 O dxx
101 -1.633458 4 O s 35 -1.378339 2 O s
10 1.338531 1 C s 97 1.213784 4 O s
Vector 98 Occ=0.000000D+00 E= 2.759944D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.590326 1 C s 118 -3.907850 5 H s
128 -3.915549 6 H s 138 -3.915366 7 H s
14 -3.658510 1 C s 39 -2.848487 2 O s
27 2.540946 1 C dyy 29 2.531902 1 C dzz
24 2.303529 1 C dxx 145 1.463594 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821735D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.796160 4 O s 39 -3.049773 2 O s
111 -2.528134 4 O dxx 116 -2.425471 4 O dzz
114 -2.389258 4 O dyy 93 -1.756835 4 O s
65 1.728535 3 C px 101 -1.513853 4 O s
69 -1.422793 3 C px 67 -1.233607 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.832088D+00
MO Center= 3.2D-01, 9.4D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.968141 3 C dxy 78 0.858393 3 C dxz
128 0.684765 6 H s 138 -0.683794 7 H s
79 -0.577165 3 C dyy 81 0.577086 3 C dzz
27 0.456468 1 C dyy 29 -0.456760 1 C dzz
85 0.349475 3 C dyy 87 -0.349316 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.877327D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.037883 6 H s 138 -2.038602 7 H s
25 -0.970846 1 C dxy 12 0.964876 1 C py
8 0.874447 1 C py 19 0.874428 1 C dxy
26 -0.860324 1 C dxz 13 0.855195 1 C pz
27 0.802559 1 C dyy 29 -0.802379 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.907598D+00
MO Center= -1.2D+00, -1.7D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.536203 6 H s 138 2.535778 7 H s
6 -1.630448 1 C s 39 1.542770 2 O s
28 -1.473984 1 C dyz 27 -1.107804 1 C dyy
82 -1.062349 3 C dxx 29 -0.930111 1 C dzz
84 0.864339 3 C dxz 43 0.783641 2 O s
Vector 103 Occ=0.000000D+00 E= 2.945040D+00
MO Center= -5.1D-01, -8.3D-02, 9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.573033 4 O s 118 -3.485148 5 H s
6 2.586635 1 C s 128 -2.286194 6 H s
138 -2.286504 7 H s 39 -1.734524 2 O s
29 1.619838 1 C dzz 27 1.497144 1 C dyy
10 1.241544 1 C s 69 -1.236968 3 C px
Vector 104 Occ=0.000000D+00 E= 3.034341D+00
MO Center= -2.1D-01, -6.5D-02, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.336771 1 C dyz 10 1.239944 1 C s
43 -1.212971 2 O s 6 -1.078720 1 C s
128 0.973977 6 H s 138 0.973495 7 H s
7 0.883578 1 C px 76 0.764165 3 C dxx
65 -0.759172 3 C px 27 -0.735622 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068613D+00
MO Center= -4.0D-01, -1.7D-02, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.960514 1 C dxy 26 0.851380 1 C dxz
19 -0.677118 1 C dxy 79 0.672723 3 C dyy
81 -0.672281 3 C dzz 20 -0.600160 1 C dxz
8 -0.404267 1 C py 54 0.396928 2 O dxy
12 0.377228 1 C py 9 -0.358356 1 C pz
Vector 106 Occ=0.000000D+00 E= 3.094107D+00
MO Center= -9.7D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.747980 4 O s 10 4.506148 1 C s
40 3.085872 2 O px 69 2.736839 3 C px
11 2.515728 1 C px 6 -2.210496 1 C s
71 -1.927926 3 C pz 29 -1.770906 1 C dzz
27 -1.729097 1 C dyy 70 1.708678 3 C py
Vector 107 Occ=0.000000D+00 E= 3.160143D+00
MO Center= -1.4D-01, 6.3D-03, -7.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.045209 3 C dxy 78 0.926341 3 C dxz
27 -0.705587 1 C dyy 29 0.705063 1 C dzz
128 -0.516245 6 H s 138 0.516924 7 H s
19 0.502072 1 C dxy 25 -0.491399 1 C dxy
20 0.444389 1 C dxz 26 -0.434682 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.218379D+00
MO Center= -1.1D+00, -2.1D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.887501 4 O s 39 -4.631100 2 O s
69 -2.948131 3 C px 64 -1.638726 3 C s
71 1.613341 3 C pz 14 1.585250 1 C s
43 -1.457873 2 O s 70 -1.430068 3 C py
98 -1.356577 4 O px 26 1.269351 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.277100D+00
MO Center= -9.1D-01, -2.5D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.125564 4 O s 39 8.012782 2 O s
69 4.370434 3 C px 118 3.123410 5 H s
71 -3.101008 3 C pz 70 2.748344 3 C py
43 2.733627 2 O s 9 -2.068846 1 C pz
65 1.974328 3 C px 28 1.884531 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.308571D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.354839 6 H s 138 -3.355498 7 H s
8 2.669071 1 C py 9 2.365470 1 C pz
12 1.969206 1 C py 13 1.745418 1 C pz
145 1.581258 7 H py 136 1.543962 6 H pz
27 1.396609 1 C dyy 29 -1.396523 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.396796D+00
MO Center= 3.0D-02, -2.5D-02, 2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.784537 2 O s 97 -7.589692 4 O s
69 4.628209 3 C px 71 -3.481578 3 C pz
68 3.295306 3 C s 70 3.085593 3 C py
101 -3.088103 4 O s 65 3.007364 3 C px
42 -2.339456 2 O pz 41 2.073373 2 O py
Vector 112 Occ=0.000000D+00 E= 3.468283D+00
MO Center= -8.1D-01, -1.0D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.045535 4 O s 68 1.866361 3 C s
39 1.588398 2 O s 28 -1.523841 1 C dyz
40 1.475556 2 O px 14 -1.416876 1 C s
128 1.355356 6 H s 138 1.354689 7 H s
13 1.237078 1 C pz 53 -1.173935 2 O dxx
Vector 113 Occ=0.000000D+00 E= 3.552358D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728903 7 H pz 132 0.705107 6 H py
122 -0.531147 5 H py 146 -0.525640 7 H pz
135 -0.507524 6 H py 123 -0.470895 5 H pz
125 0.389311 5 H py 126 0.345062 5 H pz
133 -0.241445 6 H pz 136 0.181952 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.646336D+00
MO Center= -3.2D-01, -1.0D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.264981 2 O s 97 -2.444276 4 O s
84 2.412534 3 C dxz 83 -2.138208 3 C dxy
68 -1.740155 3 C s 69 1.589714 3 C px
86 1.497090 3 C dyz 28 -1.313592 1 C dyz
71 -1.242243 3 C pz 78 -1.152873 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.685871D+00
MO Center= -1.8D+00, -5.8D-02, 6.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.770250 6 H px 141 -0.770099 7 H px
134 -0.617708 6 H px 144 0.617597 7 H px
25 -0.580956 1 C dxy 19 0.528322 1 C dxy
26 -0.515005 1 C dxz 12 -0.491024 1 C py
20 0.468412 1 C dxz 13 -0.435118 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.809790D+00
MO Center= -1.2D+00, -1.2D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.528094 2 O s 68 -3.672626 3 C s
84 1.992775 3 C dxz 43 1.982824 2 O s
69 1.812745 3 C px 83 -1.766040 3 C dxy
71 -1.262005 3 C pz 28 -1.213297 1 C dyz
82 -1.146283 3 C dxx 86 1.136697 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.833927D+00
MO Center= -1.9D+00, -5.3D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.770287 1 C py 125 -0.712883 5 H py
122 0.704789 5 H py 13 0.682181 1 C pz
126 -0.632109 5 H pz 123 0.625025 5 H pz
25 -0.533313 1 C dxy 19 0.514671 1 C dxy
129 0.503040 6 H s 139 -0.503074 7 H s
Vector 118 Occ=0.000000D+00 E= 3.839446D+00
MO Center= -1.8D+00, -2.1D-02, 2.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.065257 1 C s 28 0.937510 1 C dyz
13 0.823696 1 C pz 97 0.794776 4 O s
143 0.781025 7 H pz 146 -0.775587 7 H pz
132 -0.767188 6 H py 135 0.747220 6 H py
12 -0.729305 1 C py 68 -0.616090 3 C s
Vector 119 Occ=0.000000D+00 E= 3.899713D+00
MO Center= -1.6D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.184277 3 C s 39 3.004893 2 O s
43 2.206673 2 O s 97 -1.529092 4 O s
10 -1.358965 1 C s 69 1.334704 3 C px
71 -1.199532 3 C pz 11 -1.089556 1 C px
70 1.063090 3 C py 84 0.914331 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.269767D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.021784 1 C s 14 2.004414 1 C s
27 1.694218 1 C dyy 29 1.678873 1 C dzz
118 -1.155764 5 H s 10 -1.115742 1 C s
128 -1.099182 6 H s 138 -1.099266 7 H s
39 -0.984096 2 O s 145 0.934450 7 H py
Vector 121 Occ=0.000000D+00 E= 4.693028D+00
MO Center= 4.5D-01, -7.2D-02, 8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.005572 2 O py 38 0.891121 2 O pz
41 -0.814707 2 O py 33 -0.791340 2 O py
42 -0.721976 2 O pz 34 -0.701270 2 O pz
95 0.672573 4 O py 96 0.596048 4 O pz
91 -0.534081 4 O py 130 -0.500709 6 H s
Vector 122 Occ=0.000000D+00 E= 4.766452D+00
MO Center= 1.2D+00, 4.7D-01, -5.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.004570 4 O px 72 0.845698 3 C s
96 0.818474 4 O pz 90 -0.793166 4 O px
95 -0.725100 4 O py 40 -0.696928 2 O px
92 -0.637379 4 O pz 98 -0.611377 4 O px
68 0.596301 3 C s 73 -0.584284 3 C px
Vector 123 Occ=0.000000D+00 E= 4.774055D+00
MO Center= 9.3D-01, 3.2D-01, -3.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.967233 4 O py 96 0.856956 4 O pz
91 -0.768569 4 O py 92 -0.680942 4 O pz
37 -0.623742 2 O py 38 -0.552829 2 O pz
33 0.492610 2 O py 99 -0.464002 4 O py
34 0.436599 2 O pz 100 -0.411044 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.784467D+00
MO Center= -1.6D+00, -5.7D-02, 6.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.125025 1 C py 9 0.997286 1 C pz
128 0.946221 6 H s 138 -0.946289 7 H s
142 0.851955 7 H py 133 0.819326 6 H pz
21 0.678430 1 C dyy 23 -0.678477 1 C dzz
19 -0.467936 1 C dxy 129 -0.438967 6 H s
Vector 125 Occ=0.000000D+00 E= 4.829544D+00
MO Center= -1.4D+00, -4.4D-01, 4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.235373 5 H s 68 1.220122 3 C s
22 -1.170670 1 C dyz 9 1.156927 1 C pz
39 1.140359 2 O s 8 -1.025624 1 C py
82 -0.812241 3 C dxx 64 -0.796937 3 C s
123 0.733220 5 H pz 28 -0.667918 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.856500D+00
MO Center= -1.9D-01, -2.6D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.907656 2 O s 10 1.767526 1 C s
68 1.556503 3 C s 39 -1.071859 2 O s
72 1.059082 3 C s 36 -1.015859 2 O px
32 0.800699 2 O px 97 0.787984 4 O s
38 -0.746306 2 O pz 69 -0.749691 3 C px
Vector 127 Occ=0.000000D+00 E= 5.723269D+00
MO Center= 5.5D-01, -7.9D-03, 9.0D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.966029 3 C px 67 -1.444637 3 C pz
36 1.350008 2 O px 68 1.347317 3 C s
66 1.280340 3 C py 64 -1.243719 3 C s
97 1.235716 4 O s 38 -1.016012 2 O pz
43 -1.017325 2 O s 94 0.910935 4 O px
Vector 128 Occ=0.000000D+00 E= 6.347301D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.101767 3 C s 97 -6.163418 4 O s
82 5.423510 3 C dxx 84 -5.091925 3 C dxz
39 -4.566433 2 O s 83 4.512862 3 C dxy
68 -3.919275 3 C s 87 3.722214 3 C dzz
85 3.328712 3 C dyy 86 -3.251583 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409411D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.925148 4 O dxy 107 0.819702 4 O dxz
108 -0.712104 4 O dyy 110 0.712182 4 O dzz
112 -0.459171 4 O dxy 113 -0.406806 4 O dxz
114 0.352206 4 O dyy 116 -0.352269 4 O dzz
48 -0.294085 2 O dxy 49 -0.260583 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.421208D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518145 4 O dyz 10 0.824682 1 C s
115 -0.773275 4 O dyz 107 -0.693328 4 O dxz
106 0.614134 4 O dxy 39 -0.574890 2 O s
105 -0.408289 4 O dxx 43 -0.401296 2 O s
11 0.363331 1 C px 113 0.331226 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.574977D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.813755 2 O dyy 52 -0.813856 2 O dzz
106 -0.592901 4 O dxy 48 -0.588735 2 O dxy
107 -0.525136 4 O dxz 49 -0.520987 2 O dxz
56 -0.507130 2 O dyy 58 0.507090 2 O dzz
128 0.449676 6 H s 138 -0.449394 7 H s
Vector 132 Occ=0.000000D+00 E= 6.592146D+00
MO Center= 2.0D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.659272 2 O s 64 -2.042792 3 C s
82 -1.801672 3 C dxx 51 1.684144 2 O dyz
84 1.452796 3 C dxz 97 1.360504 4 O s
83 -1.287813 3 C dxy 57 -1.188322 2 O dyz
68 1.167416 3 C s 87 -1.105378 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.669155D+00
MO Center= 5.1D-01, -3.1D-02, 3.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.184844 2 O dxy 49 1.050197 2 O dxz
54 -0.818316 2 O dxy 55 -0.725346 2 O dxz
106 -0.523342 4 O dxy 108 -0.476639 4 O dyy
110 0.476555 4 O dzz 107 -0.463877 4 O dxz
112 0.358405 4 O dxy 114 0.320090 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.829574D+00
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.734194 2 O s 105 0.890890 4 O dxx
43 0.861439 2 O s 109 0.846584 4 O dyz
97 -0.842366 4 O s 40 -0.761949 2 O px
111 -0.752594 4 O dxx 98 0.743559 4 O px
115 -0.652297 4 O dyz 86 -0.635288 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.959526D+00
MO Center= 8.6D-01, 2.0D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.104974 3 C dxy 84 0.979119 3 C dxz
106 -0.883578 4 O dxy 112 0.874089 4 O dxy
107 -0.782851 4 O dxz 113 0.774322 4 O dxz
85 0.721052 3 C dyy 87 -0.720733 3 C dzz
54 0.676784 2 O dxy 48 -0.665215 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.017593D+00
MO Center= 5.0D-01, -2.0D-02, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.281872 4 O s 39 4.031182 2 O s
69 3.014589 3 C px 43 2.348308 2 O s
71 -2.176666 3 C pz 101 -2.169028 4 O s
40 1.925641 2 O px 70 1.929132 3 C py
65 1.805519 3 C px 55 -1.598897 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.096617D+00
MO Center= 8.4D-01, 2.0D-01, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.450519 3 C s 97 2.333093 4 O s
64 1.218355 3 C s 79 -1.100202 3 C dyy
82 -1.062991 3 C dxx 81 -1.050711 3 C dzz
43 -1.010705 2 O s 85 -0.993343 3 C dyy
87 -0.941244 3 C dzz 76 -0.907635 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.134047D+00
MO Center= 1.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.015722 2 O s 68 1.191829 3 C s
47 -1.094328 2 O dxx 53 1.036390 2 O dxx
6 -0.996967 1 C s 86 0.925759 3 C dyz
87 -0.882728 3 C dzz 85 -0.770579 3 C dyy
58 -0.734299 2 O dzz 56 -0.681347 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.518180D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.621742 1 C s 6 6.303279 1 C s
18 -3.165756 1 C dxx 21 -3.170071 1 C dyy
23 -3.169770 1 C dzz 27 -2.631579 1 C dyy
29 -2.637079 1 C dzz 24 -2.617496 1 C dxx
2 -1.797463 1 C s 68 -1.254146 3 C s
Vector 140 Occ=0.000000D+00 E= 8.676296D+00
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.853923 3 C s 64 4.282882 3 C s
82 -3.903099 3 C dxx 87 -3.584449 3 C dzz
85 -3.510213 3 C dyy 76 -3.091987 3 C dxx
81 -3.029369 3 C dzz 79 -3.012880 3 C dyy
43 -2.510957 2 O s 60 -1.696339 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742541D+01
MO Center= 1.1D+00, 3.3D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.416203 4 O s 97 5.167806 4 O s
35 4.648317 2 O s 108 -2.735209 4 O dyy
110 -2.733676 4 O dzz 105 -2.718433 4 O dxx
39 2.184697 2 O s 114 -2.181081 4 O dyy
116 -2.171360 4 O dzz 111 -2.145583 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754782D+01
MO Center= 4.8D-01, -5.7D-02, 6.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.256024 2 O s 97 -6.397151 4 O s
35 6.009603 2 O s 93 -3.975204 4 O s
50 -2.742363 2 O dyy 52 -2.743659 2 O dzz
47 -2.725215 2 O dxx 69 2.583439 3 C px
53 -2.482265 2 O dxx 56 -2.446811 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.468734D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.934781 1 C s 6 5.562544 1 C s
2 -4.489112 1 C s 24 -2.886063 1 C dxx
27 -2.786820 1 C dyy 29 -2.791517 1 C dzz
18 -2.743129 1 C dxx 21 -2.725642 1 C dyy
23 -2.725164 1 C dzz 1 2.531573 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514642D+01
MO Center= 7.6D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.433453 3 C s 64 5.003349 3 C s
60 -4.542777 3 C s 85 -3.390972 3 C dyy
87 -3.334984 3 C dzz 82 -3.175092 3 C dxx
43 -3.154067 2 O s 79 -2.775969 3 C dyy
81 -2.759893 3 C dzz 76 -2.690925 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.693448D+01
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.544702 4 O s 93 4.590982 4 O s
89 -3.750026 4 O s 35 2.999737 2 O s
88 2.339336 4 O s 31 -2.213671 2 O s
114 -2.105709 4 O dyy 116 -2.096255 4 O dzz
111 -2.071327 4 O dxx 105 -2.031192 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.762998D+01
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.568056 2 O s 97 -6.300055 4 O s
35 4.331614 2 O s 31 -3.798916 2 O s
69 2.765709 3 C px 53 -2.433788 2 O dxx
56 -2.383434 2 O dyy 58 -2.379884 2 O dzz
30 2.350103 2 O s 93 -2.330467 4 O s
center of mass
--------------
x = 0.27066640 y = 0.06964431 z = -0.07857459
moments of inertia (a.u.)
------------------
105.615522236963 -94.224743882383 106.305662093515
-94.224743882383 378.286478593081 46.423258228747
106.305662093515 46.423258228747 367.053442822288
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.109918 -1.903869 -1.903869 2.697820
1 0 1 0 -0.122887 -0.695970 -0.695970 1.269053
1 0 0 1 0.138589 0.785274 0.785274 -1.431960
2 2 0 0 -7.722313 -94.347849 -94.347849 180.973384
2 1 1 0 1.084175 -24.758068 -24.758068 50.600312
2 1 0 1 -1.223013 27.932286 27.932286 -57.087585
2 0 2 0 -14.171822 -20.640203 -20.640203 27.108583
2 0 1 1 -0.025925 11.895684 11.895684 -23.817292
2 0 0 2 -14.165684 -23.518544 -23.518544 32.871403
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.089477 -0.543881 0.613534 -0.001530 -0.000008 0.000009
2 O -0.117860 -0.765283 0.863550 0.000086 -0.000435 0.000492
3 C 1.447663 0.325521 -0.367250 -0.001198 -0.000643 0.000723
4 O 3.020896 1.286047 -1.451011 0.001613 0.000960 -0.001082
5 H -3.681731 -1.841240 2.076797 0.000478 -0.000078 0.000088
6 H -3.496833 -1.168756 -1.292342 0.000276 -0.000010 -0.000215
7 H -3.497023 1.423094 1.005568 0.000275 0.000215 -0.000016
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.69 |
----------------------------------------
| WALL | 0.01 | 0.77 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -228.20575878 -2.8D-05 0.00217 0.00057 0.01191 0.02906 112.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.58241 0.00052
2 Stretch 1 5 1.08126 -0.00002
3 Stretch 1 6 1.08304 0.00015
4 Stretch 1 7 1.08304 0.00015
5 Stretch 2 3 1.20155 0.00064
6 Stretch 3 4 1.13153 0.00217
7 Bend 1 2 3 127.17667 -0.00007
8 Bend 2 1 5 100.43703 -0.00037
9 Bend 2 1 6 104.65763 -0.00020
10 Bend 2 1 7 104.65660 -0.00020
11 Bend 4 2 1 129.01081 0.00006
12 Bend 5 1 6 114.53981 0.00022
13 Bend 5 1 7 114.53987 0.00022
14 Bend 6 1 7 115.60540 0.00014
15 Torsion 2 1 3 4 -179.99882 0.00000
16 Torsion 3 2 1 5 179.98715 -0.00000
17 Torsion 3 2 1 6 60.99445 -0.00002
18 Torsion 3 2 1 7 -61.02045 0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 114.2
Time prior to 1st pass: 114.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057640427 -3.39D+02 3.18D-05 2.99D-05 114.8
d= 0,ls=0.0,diis 2 -228.2057681295 -4.09D-06 8.36D-06 2.36D-06 115.5
d= 0,ls=0.0,diis 3 -228.2057679170 2.13D-07 5.57D-06 4.95D-06 116.1
Total DFT energy = -228.205767916951
One electron energy = -522.154235728738
Coulomb energy = 211.497133176973
Exchange-Corr. energy = -28.794805384773
Nuclear repulsion energy = 111.246140019586
Numeric. integr. density = 29.999999232325
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951990D+01
MO Center= -6.3D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463220 2 O s
39 0.038248 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949123D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552643 4 O s 89 0.463403 4 O s
97 0.042283 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064850D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565017 3 C s 60 0.453159 3 C s
68 0.094839 3 C s 64 0.030786 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050622D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453488 1 C s
10 0.060255 1 C s 6 0.031723 1 C s
Vector 5 Occ=2.000000D+00 E=-1.454582D+00
MO Center= 4.8D-01, -4.3D-03, 4.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.413307 2 O s 64 0.305201 3 C s
93 0.253911 4 O s 39 0.181591 2 O s
68 0.154816 3 C s 31 -0.138520 2 O s
60 -0.118221 3 C s 97 0.095262 4 O s
30 -0.090338 2 O s 89 -0.088042 4 O s
Vector 6 Occ=2.000000D+00 E=-1.416640D+00
MO Center= 9.4D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.420251 4 O s 35 -0.309031 2 O s
97 0.257256 4 O s 39 -0.202783 2 O s
89 -0.143224 4 O s 61 0.117124 3 C px
65 0.111142 3 C px 31 0.102606 2 O s
88 -0.093023 4 O s 94 -0.085781 4 O px
Vector 7 Occ=2.000000D+00 E=-1.026683D+00
MO Center= -9.2D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.386120 1 C s 36 -0.223053 2 O px
64 -0.215529 3 C s 32 -0.151617 2 O px
2 -0.137014 1 C s 10 0.137590 1 C s
40 -0.118632 2 O px 97 0.091703 4 O s
1 -0.091224 1 C s 39 0.089023 2 O s
Vector 8 Occ=2.000000D+00 E=-8.523530D-01
MO Center= -7.0D-01, -2.1D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.313137 3 C s 39 -0.284471 2 O s
6 0.266434 1 C s 35 -0.265795 2 O s
97 -0.182910 4 O s 38 -0.142935 2 O pz
93 -0.135200 4 O s 36 0.134481 2 O px
37 0.126674 2 O py 10 0.114832 1 C s
Vector 9 Occ=2.000000D+00 E=-8.016757D-01
MO Center= 4.0D-01, 1.6D-02, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209203 2 O py 38 0.185413 2 O pz
66 0.180585 3 C py 41 0.164614 2 O py
67 0.160050 3 C pz 95 0.148222 4 O py
42 0.145894 2 O pz 33 0.140863 2 O py
96 0.131367 4 O pz 62 0.128500 3 C py
Vector 10 Occ=2.000000D+00 E=-8.001902D-01
MO Center= 1.9D-01, -5.0D-02, 5.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.186439 2 O px 65 0.162048 3 C px
40 0.141214 2 O px 38 0.139049 2 O pz
94 0.139583 4 O px 6 0.132630 1 C s
67 0.124733 3 C pz 37 -0.123245 2 O py
32 0.122424 2 O px 61 0.112354 3 C px
Vector 11 Occ=2.000000D+00 E=-7.949809D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.346716 4 O s 93 0.320148 4 O s
94 0.235644 4 O px 64 -0.224548 3 C s
96 -0.176079 4 O pz 90 0.173300 4 O px
95 0.156051 4 O py 65 -0.141595 3 C px
92 -0.128634 4 O pz 98 0.123932 4 O px
Vector 12 Occ=2.000000D+00 E=-7.054442D-01
MO Center= -5.6D-01, 8.5D-02, -9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184846 1 C py 95 -0.177240 4 O py
9 0.163820 1 C pz 96 -0.157074 4 O pz
128 -0.157364 6 H s 138 0.157393 7 H s
4 0.132261 1 C py 99 -0.127844 4 O py
91 -0.120394 4 O py 5 0.117218 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.961334D-01
MO Center= -3.8D-01, -8.5D-02, 9.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.187966 5 H s 94 -0.165441 4 O px
9 0.162336 1 C pz 96 -0.148262 4 O pz
8 -0.143877 1 C py 117 0.136297 5 H s
95 0.131391 4 O py 98 -0.117695 4 O px
5 0.116964 1 C pz 90 -0.112416 4 O px
Vector 14 Occ=2.000000D+00 E=-6.546448D-01
MO Center= -4.6D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.171273 2 O pz 118 0.163645 5 H s
9 0.159067 1 C pz 94 0.157885 4 O px
37 0.151754 2 O py 8 -0.140956 1 C py
42 -0.129868 2 O pz 39 -0.128675 2 O s
36 -0.124847 2 O px 98 0.121145 4 O px
Vector 15 Occ=2.000000D+00 E=-6.346323D-01
MO Center= -1.2D-01, 1.0D-02, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.226618 2 O py 38 0.200818 2 O pz
95 -0.188474 4 O py 41 0.184959 2 O py
96 -0.167016 4 O pz 42 0.163905 2 O pz
33 0.153659 2 O py 99 -0.140115 4 O py
34 0.136165 2 O pz 128 0.134539 6 H s
Vector 16 Occ=0.000000D+00 E=-2.966682D-01
MO Center= 3.6D-02, 2.8D-02, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.321341 1 C px 69 0.313514 3 C px
7 0.274635 1 C px 39 -0.274979 2 O s
65 0.219767 3 C px 10 0.211538 1 C s
67 0.207964 3 C pz 71 0.207197 3 C pz
6 0.200787 1 C s 66 -0.184278 3 C py
Vector 17 Occ=0.000000D+00 E=-2.496374D-01
MO Center= -2.0D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.453132 2 O s 72 -0.395335 3 C s
68 -0.381881 3 C s 11 -0.296057 1 C px
97 0.259230 4 O s 35 0.224777 2 O s
15 -0.195682 1 C px 98 -0.173739 4 O px
69 0.168593 3 C px 120 -0.168636 5 H s
Vector 18 Occ=0.000000D+00 E=-2.465285D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458189 3 C py 71 0.406082 3 C pz
66 0.325159 3 C py 67 0.288167 3 C pz
99 -0.248908 4 O py 100 -0.220581 4 O pz
41 -0.218870 2 O py 95 -0.204752 4 O py
62 0.202009 3 C py 42 -0.193992 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.649748D-01
MO Center= -1.1D+00, -4.3D-02, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.315300 1 C s 10 0.877516 1 C s
72 -0.847915 3 C s 130 -0.611486 6 H s
140 -0.611554 7 H s 11 0.362526 1 C px
43 -0.309168 2 O s 15 0.303937 1 C px
69 -0.299674 3 C px 129 -0.279798 6 H s
Vector 20 Occ=0.000000D+00 E=-1.425452D-01
MO Center= -5.9D-01, -3.6D-01, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.228190 3 C s 14 1.126081 1 C s
120 -0.721044 5 H s 10 0.715448 1 C s
68 0.695627 3 C s 130 -0.568957 6 H s
140 -0.569092 7 H s 119 -0.437566 5 H s
15 -0.432032 1 C px 129 -0.393475 6 H s
Vector 21 Occ=0.000000D+00 E=-1.216405D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.463861 6 H s 140 -1.463419 7 H s
74 -0.308060 3 C py 129 0.286574 6 H s
139 -0.286385 7 H s 16 0.276183 1 C py
75 -0.273333 3 C pz 17 0.244937 1 C pz
12 0.176272 1 C py 13 0.156359 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.189117D-01
MO Center= -9.1D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.419600 5 H s 130 -0.789138 6 H s
140 -0.789704 7 H s 68 0.450457 3 C s
75 0.435212 3 C pz 43 -0.418409 2 O s
74 -0.385972 3 C py 72 0.332965 3 C s
14 0.273633 1 C s 129 -0.214116 6 H s
Vector 23 Occ=0.000000D+00 E=-9.723517D-02
MO Center= -1.3D+00, -2.0D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.099993 5 H s 17 -1.698045 1 C pz
130 -1.587976 6 H s 140 -1.588818 7 H s
16 1.505940 1 C py 119 1.308126 5 H s
10 0.979559 1 C s 129 -0.791534 6 H s
139 -0.791964 7 H s 14 0.648553 1 C s
Vector 24 Occ=0.000000D+00 E=-8.192584D-02
MO Center= -9.3D-01, -2.0D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.969905 6 H s 140 -2.969178 7 H s
16 1.676443 1 C py 17 1.486941 1 C pz
129 1.312319 6 H s 139 -1.311891 7 H s
74 0.570203 3 C py 75 0.505810 3 C pz
12 0.498640 1 C py 13 0.442298 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.698276D-02
MO Center= -7.6D-01, -4.2D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.649678 1 C py 17 1.460428 1 C pz
130 0.966441 6 H s 140 -0.967848 7 H s
129 0.907796 6 H s 139 -0.908402 7 H s
74 -0.871174 3 C py 75 -0.770054 3 C pz
12 0.284075 1 C py 13 0.251688 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.646254D-02
MO Center= -3.1D-01, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.982407 4 O s 15 -1.049263 1 C px
75 1.038664 3 C pz 17 -1.025511 1 C pz
74 -0.918658 3 C py 16 0.904859 1 C py
120 0.769944 5 H s 39 -0.763088 2 O s
73 -0.678242 3 C px 130 -0.580374 6 H s
Vector 27 Occ=0.000000D+00 E=-5.867946D-02
MO Center= -5.2D-01, -2.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.227110 2 O s 17 1.834164 1 C pz
68 -1.802558 3 C s 120 -1.685226 5 H s
16 -1.626625 1 C py 14 -1.553307 1 C s
15 -1.554372 1 C px 73 -1.370071 3 C px
72 1.122146 3 C s 46 -0.781481 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.399384D-02
MO Center= 4.2D-01, 2.1D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.094375 2 O s 73 1.990562 3 C px
101 -1.406957 4 O s 14 -1.197658 1 C s
130 1.049630 6 H s 140 1.050039 7 H s
72 -0.974821 3 C s 71 -0.550249 3 C pz
75 -0.545097 3 C pz 70 0.487626 3 C py
Vector 29 Occ=0.000000D+00 E=-2.381516D-02
MO Center= -1.4D+00, 9.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.242040 1 C s 72 -4.364201 3 C s
130 -2.695350 6 H s 140 -2.695227 7 H s
73 2.305149 3 C px 10 -1.792301 1 C s
15 1.544243 1 C px 68 -1.278956 3 C s
120 -0.964874 5 H s 44 0.797373 2 O px
Vector 30 Occ=0.000000D+00 E=-3.142264D-03
MO Center= -1.0D+00, -9.3D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.470360 3 C s 120 -4.422458 5 H s
15 -2.616949 1 C px 73 -1.962367 3 C px
17 1.501101 1 C pz 10 -1.355291 1 C s
16 -1.329933 1 C py 68 -1.059343 3 C s
119 1.014779 5 H s 101 -0.950879 4 O s
Vector 31 Occ=0.000000D+00 E= 5.668899D-03
MO Center= -2.1D+00, 4.6D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.120367 6 H s 140 -5.120769 7 H s
16 1.917913 1 C py 17 1.699659 1 C pz
129 -1.402199 6 H s 139 1.401910 7 H s
12 -0.961157 1 C py 13 -0.852005 1 C pz
128 -0.387941 6 H s 138 0.387978 7 H s
Vector 32 Occ=0.000000D+00 E= 1.298406D-02
MO Center= -1.7D+00, -7.5D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.389585 5 H s 72 3.773133 3 C s
14 -2.995447 1 C s 130 -2.888021 6 H s
140 -2.888193 7 H s 17 -1.721510 1 C pz
16 1.526490 1 C py 10 -1.355365 1 C s
15 -1.285819 1 C px 73 -1.143043 3 C px
Vector 33 Occ=0.000000D+00 E= 1.672667D-02
MO Center= -5.2D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.504887 1 C s 68 5.434081 3 C s
72 4.522208 3 C s 43 -3.933277 2 O s
10 2.490837 1 C s 130 -2.210033 6 H s
140 -2.209331 7 H s 15 -1.998157 1 C px
120 -1.975654 5 H s 119 -1.903000 5 H s
Vector 34 Occ=0.000000D+00 E= 5.026007D-02
MO Center= 3.1D-01, 8.7D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.930311 6 H s 140 -2.929254 7 H s
16 1.913676 1 C py 17 1.697258 1 C pz
45 -1.321023 2 O py 46 -1.170847 2 O pz
103 0.890701 4 O py 104 0.790175 4 O pz
12 0.302449 1 C py 13 0.268162 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.206020D-02
MO Center= 1.2D-01, 3.1D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.195215 1 C s 43 4.748625 2 O s
72 -3.983422 3 C s 101 -2.822166 4 O s
129 -2.676720 6 H s 139 -2.677465 7 H s
46 -2.212123 2 O pz 10 2.053561 1 C s
69 2.039526 3 C px 45 1.960386 2 O py
Vector 36 Occ=0.000000D+00 E= 8.876667D-02
MO Center= -5.5D-01, -1.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.494773 1 C s 72 -6.860507 3 C s
10 5.302127 1 C s 68 -4.279182 3 C s
43 -4.232944 2 O s 101 3.845961 4 O s
119 -3.273235 5 H s 15 2.967562 1 C px
129 -2.881179 6 H s 139 -2.880912 7 H s
Vector 37 Occ=0.000000D+00 E= 1.054628D-01
MO Center= 1.2D+00, -7.1D-01, 8.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.673677 3 C s 44 5.439345 2 O px
10 4.605568 1 C s 72 -4.392449 3 C s
14 2.839960 1 C s 43 2.057435 2 O s
75 -1.872111 3 C pz 74 1.660161 3 C py
15 1.268829 1 C px 11 1.240265 1 C px
Vector 38 Occ=0.000000D+00 E= 1.084064D-01
MO Center= -1.0D-01, -3.9D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.069654 1 C s 10 4.366667 1 C s
72 -4.267869 3 C s 43 -4.240254 2 O s
44 3.652577 2 O px 15 2.452918 1 C px
73 1.886370 3 C px 120 -1.545966 5 H s
11 1.211013 1 C px 6 -1.104679 1 C s
Vector 39 Occ=0.000000D+00 E= 1.094564D-01
MO Center= 8.1D-01, 7.4D-02, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.614949 6 H s 140 -2.614147 7 H s
74 1.986262 3 C py 75 1.762248 3 C pz
45 -1.688376 2 O py 46 -1.499308 2 O pz
103 -1.504895 4 O py 104 -1.336593 4 O pz
16 1.323443 1 C py 17 1.174289 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.348962D-01
MO Center= 9.7D-01, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.721295 4 O s 68 -5.870136 3 C s
72 -4.715844 3 C s 14 -3.145259 1 C s
43 2.500859 2 O s 10 -2.019448 1 C s
102 -1.640631 4 O px 75 1.428918 3 C pz
74 -1.266421 3 C py 69 -1.064805 3 C px
Vector 41 Occ=0.000000D+00 E= 1.430621D-01
MO Center= 1.4D+00, 1.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.050856 2 O s 72 -9.685379 3 C s
68 -7.128552 3 C s 73 6.685576 3 C px
14 4.210087 1 C s 15 2.641919 1 C px
102 -2.632596 4 O px 75 -1.707901 3 C pz
69 1.669660 3 C px 74 1.513595 3 C py
Vector 42 Occ=0.000000D+00 E= 2.041611D-01
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.602880 6 H s 139 -1.602597 7 H s
128 -1.013529 6 H s 138 1.013380 7 H s
16 0.991861 1 C py 17 0.879557 1 C pz
12 -0.687110 1 C py 74 -0.624348 3 C py
13 -0.609314 1 C pz 75 -0.553162 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.254249D-01
MO Center= -1.7D+00, 8.3D-02, -9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.485841 3 C s 14 -2.877014 1 C s
17 2.617846 1 C pz 119 -2.587926 5 H s
120 -2.344094 5 H s 16 -2.322341 1 C py
72 2.226319 3 C s 39 -2.095578 2 O s
43 -1.855536 2 O s 129 1.663679 6 H s
Vector 44 Occ=0.000000D+00 E= 2.618226D-01
MO Center= -1.0D+00, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.774255 6 H s 140 -1.772391 7 H s
16 1.666236 1 C py 17 1.478945 1 C pz
129 0.958902 6 H s 139 -0.957566 7 H s
45 -0.629488 2 O py 46 -0.559663 2 O pz
70 0.547441 3 C py 83 -0.516886 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.784868D-01
MO Center= -8.4D-01, 5.0D-02, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.915705 1 C s 43 -5.341781 2 O s
68 3.434241 3 C s 14 2.985760 1 C s
6 -2.911687 1 C s 72 2.918161 3 C s
11 2.599257 1 C px 129 -1.820683 6 H s
139 -1.821544 7 H s 27 -1.591564 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.239408D-01
MO Center= -1.3D+00, -3.1D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.108077 1 C s 68 -8.293013 3 C s
10 5.584376 1 C s 72 -3.382990 3 C s
69 3.255533 3 C px 129 -3.166556 6 H s
139 -3.165592 7 H s 44 2.914381 2 O px
120 -2.871195 5 H s 64 2.665775 3 C s
Vector 47 Occ=0.000000D+00 E= 3.350290D-01
MO Center= -2.1D+00, -1.5D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.026626 1 C s 6 -5.317247 1 C s
129 -3.128525 6 H s 139 -3.127713 7 H s
24 -3.066031 1 C dxx 29 -2.695375 1 C dzz
27 -2.671878 1 C dyy 72 -2.355754 3 C s
119 -2.060206 5 H s 15 1.570435 1 C px
Vector 48 Occ=0.000000D+00 E= 3.445096D-01
MO Center= -5.6D-01, 7.1D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.642792 6 H s 140 -2.637556 7 H s
12 -1.984984 1 C py 129 -1.917590 6 H s
139 1.919787 7 H s 13 -1.763701 1 C pz
16 1.300402 1 C py 17 1.154822 1 C pz
70 1.131936 3 C py 71 1.001720 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.492081D-01
MO Center= -1.9D+00, -6.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.517217 1 C s 119 -4.901757 5 H s
43 -4.252768 2 O s 10 3.981161 1 C s
68 2.673138 3 C s 13 2.576353 1 C pz
130 -2.566813 6 H s 140 -2.573382 7 H s
120 2.373783 5 H s 12 -2.289224 1 C py
Vector 50 Occ=0.000000D+00 E= 3.663647D-01
MO Center= -6.4D-01, 1.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.269064 1 C py 129 2.166432 6 H s
139 -2.166953 7 H s 13 2.013719 1 C pz
130 -1.792434 6 H s 140 1.790324 7 H s
70 1.417231 3 C py 71 1.256389 3 C pz
128 0.826478 6 H s 138 -0.825711 7 H s
Vector 51 Occ=0.000000D+00 E= 3.935029D-01
MO Center= -2.5D-01, -3.1D-02, 3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.380137 3 C s 14 7.095332 1 C s
43 -6.432163 2 O s 64 -5.151993 3 C s
101 -4.821366 4 O s 82 -2.942319 3 C dxx
87 -2.539697 3 C dzz 85 -2.482602 3 C dyy
120 -1.867227 5 H s 46 1.812797 2 O pz
Vector 52 Occ=0.000000D+00 E= 4.255181D-01
MO Center= 5.9D-01, 3.9D-01, -4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.252668 4 O s 68 -9.255441 3 C s
69 -6.402140 3 C px 97 5.556050 4 O s
43 -5.471350 2 O s 71 5.067343 3 C pz
14 4.842530 1 C s 70 -4.490756 3 C py
39 -3.493856 2 O s 102 -3.277115 4 O px
Vector 53 Occ=0.000000D+00 E= 4.425809D-01
MO Center= 5.5D-01, -4.1D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.116280 3 C s 43 -9.831940 2 O s
72 7.680089 3 C s 14 -6.316022 1 C s
64 -5.336130 3 C s 44 -5.103158 2 O px
71 2.792833 3 C pz 85 -2.742449 3 C dyy
87 -2.712706 3 C dzz 70 -2.475115 3 C py
Vector 54 Occ=0.000000D+00 E= 4.591560D-01
MO Center= -2.6D-01, -2.4D-02, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.026868 1 C py 45 -0.933265 2 O py
13 0.909869 1 C pz 46 -0.827408 2 O pz
83 0.647698 3 C dxy 129 0.614455 6 H s
139 -0.615021 7 H s 84 0.574433 3 C dxz
70 0.521435 3 C py 71 0.461011 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.028847D-01
MO Center= -7.5D-02, -2.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.756704 1 C s 43 -6.536778 2 O s
44 4.588088 2 O px 6 -4.275956 1 C s
11 3.506958 1 C px 27 -2.281868 1 C dyy
29 -2.261193 1 C dzz 24 -2.068806 1 C dxx
69 -1.325993 3 C px 39 -1.242354 2 O s
Vector 56 Occ=0.000000D+00 E= 5.394410D-01
MO Center= -2.8D-01, -1.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.355568 2 O s 69 5.191329 3 C px
39 4.823045 2 O s 101 -3.796000 4 O s
14 -3.411979 1 C s 68 -3.185304 3 C s
71 -2.995858 3 C pz 70 2.655431 3 C py
10 -1.323955 1 C s 97 -1.253318 4 O s
Vector 57 Occ=0.000000D+00 E= 5.914560D-01
MO Center= 6.3D-01, 2.2D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.564142 2 O s 68 -5.227957 3 C s
69 5.202770 3 C px 101 -4.545843 4 O s
71 -3.814940 3 C pz 97 -3.758929 4 O s
70 3.381021 3 C py 39 3.031805 2 O s
10 2.594641 1 C s 14 -2.253649 1 C s
Vector 58 Occ=0.000000D+00 E= 6.084338D-01
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.739705 7 H pz 135 0.716032 6 H py
125 -0.517178 5 H py 126 -0.458447 5 H pz
136 -0.240518 6 H pz 145 -0.153009 7 H py
83 -0.058496 3 C dxy 27 0.058160 1 C dyy
29 -0.057901 1 C dzz 70 0.052887 3 C py
Vector 59 Occ=0.000000D+00 E= 6.582021D-01
MO Center= 1.2D-01, 4.2D-02, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.156297 3 C dxy 84 1.023370 3 C dxz
85 0.841222 3 C dyy 87 -0.840038 3 C dzz
128 -0.827227 6 H s 138 0.827046 7 H s
99 -0.671748 4 O py 25 0.651290 1 C dxy
100 -0.596248 4 O pz 26 0.577464 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.702856D-01
MO Center= 2.1D-01, -5.7D-02, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.057207 4 O s 64 -4.237020 3 C s
43 -3.897307 2 O s 82 -3.824403 3 C dxx
14 -3.488049 1 C s 101 2.899130 4 O s
69 -2.775057 3 C px 39 2.597746 2 O s
84 2.362549 3 C dxz 72 2.238171 3 C s
Vector 61 Occ=0.000000D+00 E= 7.492019D-01
MO Center= -7.7D-01, -1.4D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.410207 1 C py 13 1.249991 1 C pz
128 0.999407 6 H s 138 -0.999432 7 H s
45 -0.750282 2 O py 41 0.692922 2 O py
46 -0.665050 2 O pz 42 0.614372 2 O pz
99 -0.559418 4 O py 100 -0.496046 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.826529D-01
MO Center= -2.9D-01, -2.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.427422 2 O s 68 -7.359619 3 C s
10 -2.576161 1 C s 97 -2.470161 4 O s
14 -2.398153 1 C s 72 -2.267801 3 C s
101 1.784244 4 O s 69 1.754230 3 C px
13 -1.191132 1 C pz 64 1.158422 3 C s
Vector 63 Occ=0.000000D+00 E= 7.919287D-01
MO Center= -3.3D-02, -2.4D-02, 2.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.944934 2 O s 97 4.747629 4 O s
68 -2.825399 3 C s 72 2.423151 3 C s
101 -2.275980 4 O s 35 -1.910694 2 O s
64 -1.808672 3 C s 98 -1.662016 4 O px
10 -1.619357 1 C s 43 -1.466583 2 O s
Vector 64 Occ=0.000000D+00 E= 8.234684D-01
MO Center= 7.7D-01, 4.2D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.508432 4 O py 100 1.328719 4 O pz
103 -1.065188 4 O py 12 1.016286 1 C py
104 -0.942979 4 O pz 13 0.880340 1 C pz
25 0.675387 1 C dxy 41 -0.636477 2 O py
74 0.636569 3 C py 26 0.613836 1 C dxz
Vector 65 Occ=0.000000D+00 E= 8.235729D-01
MO Center= -7.7D-01, -1.1D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.148746 1 C s 72 -2.541021 3 C s
44 2.222660 2 O px 101 -2.180554 4 O s
118 1.944069 5 H s 40 -1.825764 2 O px
73 1.795993 3 C px 64 1.558625 3 C s
10 1.398258 1 C s 15 1.330457 1 C px
Vector 66 Occ=0.000000D+00 E= 8.537114D-01
MO Center= 1.0D+00, 3.9D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.112971 4 O s 43 3.032600 2 O s
98 2.917975 4 O px 64 2.380862 3 C s
73 2.179922 3 C px 69 1.708532 3 C px
97 -1.591962 4 O s 39 -1.458848 2 O s
87 1.456036 3 C dzz 10 -1.399655 1 C s
Vector 67 Occ=0.000000D+00 E= 8.602420D-01
MO Center= 5.9D-01, 4.0D-01, -4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.023838 4 O s 72 2.765302 3 C s
39 -2.341852 2 O s 10 2.292168 1 C s
40 2.119137 2 O px 68 1.693929 3 C s
100 -1.388599 4 O pz 99 1.230788 4 O py
69 1.172170 3 C px 11 1.068557 1 C px
Vector 68 Occ=0.000000D+00 E= 8.729000D-01
MO Center= -7.2D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.812905 6 H s 138 -1.812497 7 H s
12 1.622266 1 C py 130 -1.571045 6 H s
140 1.571174 7 H s 13 1.437848 1 C pz
16 -1.181818 1 C py 17 -1.048216 1 C pz
27 0.905529 1 C dyy 29 -0.906004 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.886468D-01
MO Center= -1.1D-01, -8.3D-02, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.809721 3 C s 10 -3.996248 1 C s
14 -2.594193 1 C s 40 -2.295621 2 O px
39 -1.911381 2 O s 46 1.563202 2 O pz
43 -1.494377 2 O s 72 1.482104 3 C s
101 -1.438043 4 O s 11 -1.411021 1 C px
Vector 70 Occ=0.000000D+00 E= 9.096943D-01
MO Center= -5.1D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.139011 4 O s 68 6.630049 3 C s
43 -3.892389 2 O s 118 2.473813 5 H s
72 2.262542 3 C s 13 -2.133576 1 C pz
28 1.938144 1 C dyz 42 1.905654 2 O pz
12 1.891874 1 C py 41 -1.689481 2 O py
Vector 71 Occ=0.000000D+00 E= 9.529496D-01
MO Center= -2.5D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.553977 1 C dxy 41 -1.390094 2 O py
26 1.377727 1 C dxz 42 -1.232894 2 O pz
45 0.828454 2 O py 130 -0.804440 6 H s
140 0.804793 7 H s 46 0.734113 2 O pz
134 0.684120 6 H px 144 -0.683793 7 H px
Vector 72 Occ=0.000000D+00 E= 9.773479D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.742890 1 C s 14 6.489091 1 C s
11 4.607520 1 C px 97 -3.227863 4 O s
43 -3.165292 2 O s 40 2.257475 2 O px
119 -2.034415 5 H s 44 2.022134 2 O px
6 -1.907564 1 C s 69 1.772083 3 C px
Vector 73 Occ=0.000000D+00 E= 1.084090D+00
MO Center= -4.1D-01, -1.4D-01, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.376443 3 C s 97 6.339042 4 O s
69 -4.561526 3 C px 39 -4.323589 2 O s
43 -4.242621 2 O s 64 -3.930498 3 C s
40 2.907353 2 O px 87 -2.631108 3 C dzz
85 -2.434683 3 C dyy 71 2.128750 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090939D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.701597 1 C dyy 29 -1.700436 1 C dzz
125 1.308123 5 H py 126 1.160377 5 H pz
12 -1.133874 1 C py 129 -1.102458 6 H s
139 1.105481 7 H s 13 -1.000937 1 C pz
25 0.844176 1 C dxy 128 0.815431 6 H s
Vector 75 Occ=0.000000D+00 E= 1.129542D+00
MO Center= -1.5D+00, -1.5D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.139436 4 O s 28 -3.758887 1 C dyz
43 -3.684800 2 O s 69 -3.440784 3 C px
71 2.541084 3 C pz 101 2.474798 4 O s
39 -2.402012 2 O s 70 -2.252204 3 C py
64 -1.398516 3 C s 146 1.280558 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.185767D+00
MO Center= 5.7D-01, 3.2D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.712976 3 C s 39 13.646583 2 O s
97 -10.571634 4 O s 101 -9.861321 4 O s
69 9.502217 3 C px 71 -7.119985 3 C pz
70 6.310456 3 C py 64 -5.507516 3 C s
87 -4.057703 3 C dzz 82 -4.010699 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189606D+00
MO Center= -1.8D+00, -3.1D-02, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.425877 6 H s 138 -3.427474 7 H s
12 3.024930 1 C py 13 2.678856 1 C pz
129 2.287305 6 H s 139 -2.288142 7 H s
145 2.130989 7 H py 136 2.071434 6 H pz
8 1.658468 1 C py 130 -1.521328 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198390D+00
MO Center= -1.7D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.808939 1 C s 118 3.650584 5 H s
13 -2.421193 1 C pz 119 2.423146 5 H s
12 2.146626 1 C py 28 2.119474 1 C dyz
39 1.879112 2 O s 126 -1.833232 5 H pz
125 1.625406 5 H py 129 -1.596245 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240709D+00
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.363547 1 C s 68 8.940756 3 C s
6 -7.665809 1 C s 43 -7.322488 2 O s
27 -6.247470 1 C dyy 29 -6.213508 1 C dzz
24 -5.201680 1 C dxx 97 4.393847 4 O s
64 -3.297597 3 C s 82 -2.654803 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.262777D+00
MO Center= 8.3D-02, -6.8D-02, 7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.246404 3 C s 43 -10.802352 2 O s
97 10.593342 4 O s 64 -8.454003 3 C s
69 -6.878161 3 C px 10 -6.615484 1 C s
82 -6.033087 3 C dxx 87 -5.880964 3 C dzz
85 -5.833587 3 C dyy 39 -5.764245 2 O s
Vector 81 Occ=0.000000D+00 E= 1.295502D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.824573 4 O dxy 113 0.730596 4 O dxz
25 -0.719181 1 C dxy 26 -0.637445 1 C dxz
114 -0.625366 4 O dyy 116 0.625028 4 O dzz
12 -0.614577 1 C py 128 -0.578721 6 H s
138 0.577995 7 H s 13 -0.544571 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.337368D+00
MO Center= 1.1D+00, 4.8D-01, -5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.775766 1 C s 68 -2.543479 3 C s
39 -2.157730 2 O s 10 2.125154 1 C s
6 1.351878 1 C s 115 -1.279227 4 O dyz
64 1.215080 3 C s 40 1.175065 2 O px
11 1.061157 1 C px 24 0.962343 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.358279D+00
MO Center= -1.6D+00, -2.6D-01, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.674384 1 C s 10 -5.162644 1 C s
27 4.711362 1 C dyy 29 4.682380 1 C dzz
14 3.938606 1 C s 128 -3.605130 6 H s
138 -3.605736 7 H s 11 -3.579494 1 C px
118 -3.380450 5 H s 145 2.397035 7 H py
Vector 84 Occ=0.000000D+00 E= 1.529996D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.242607 1 C dxy 26 1.100834 1 C dxz
12 0.808201 1 C py 41 -0.792247 2 O py
13 0.716814 1 C pz 54 0.718635 2 O dxy
56 -0.710062 2 O dyy 58 0.710058 2 O dzz
42 -0.702042 2 O pz 128 0.682046 6 H s
Vector 85 Occ=0.000000D+00 E= 1.547479D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.891831 3 C s 10 1.802117 1 C s
6 -1.658548 1 C s 24 -1.548930 1 C dxx
57 -1.552825 2 O dyz 64 -1.549622 3 C s
97 1.416199 4 O s 40 -1.384525 2 O px
82 -1.313853 3 C dxx 43 -1.301743 2 O s
Vector 86 Occ=0.000000D+00 E= 1.665327D+00
MO Center= 3.7D-01, -3.9D-02, 4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.211904 2 O dxy 55 1.074135 2 O dxz
25 0.957223 1 C dxy 26 0.848393 1 C dxz
128 -0.503860 6 H s 138 0.503569 7 H s
112 -0.497594 4 O dxy 114 -0.465180 4 O dyy
116 0.465148 4 O dzz 113 -0.440953 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.750793D+00
MO Center= -3.9D-02, -1.1D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.998536 2 O s 43 1.771062 2 O s
11 -1.475110 1 C px 40 -1.425923 2 O px
68 -1.362002 3 C s 24 -1.333629 1 C dxx
14 -1.285166 1 C s 6 -1.246828 1 C s
58 -0.834230 2 O dzz 35 -0.807349 2 O s
Vector 88 Occ=0.000000D+00 E= 2.052959D+00
MO Center= 4.5D-01, 5.3D-02, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.326672 4 O s 39 9.069602 2 O s
84 8.367789 3 C dxz 64 -7.836582 3 C s
82 -7.828887 3 C dxx 83 -7.416142 3 C dxy
86 4.833470 3 C dyz 87 -4.160489 3 C dzz
85 -3.575437 3 C dyy 98 -3.391651 4 O px
Vector 89 Occ=0.000000D+00 E= 2.112051D+00
MO Center= 6.9D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.278776 2 O s 86 4.420340 3 C dyz
64 -4.324491 3 C s 40 3.594042 2 O px
84 3.546194 3 C dxz 87 -3.408051 3 C dzz
83 -3.144962 3 C dxy 85 -2.874560 3 C dyy
97 2.804742 4 O s 98 -2.649964 4 O px
Vector 90 Occ=0.000000D+00 E= 2.121505D+00
MO Center= 8.6D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.726464 3 C dxy 84 2.419347 3 C dxz
85 1.732024 3 C dyy 87 -1.734911 3 C dzz
99 -1.536789 4 O py 41 1.449885 2 O py
100 -1.362145 4 O pz 42 1.284307 2 O pz
112 1.230219 4 O dxy 113 1.090272 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198781D+00
MO Center= 3.0D-01, -1.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.333888 2 O s 68 -5.782629 3 C s
43 3.186486 2 O s 69 2.539910 3 C px
40 1.912641 2 O px 71 -1.911334 3 C pz
42 -1.890382 2 O pz 70 1.693991 3 C py
41 1.675482 2 O py 55 -1.568770 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.322143D+00
MO Center= -1.4D+00, -5.2D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.536161 6 H s 138 -2.535382 7 H s
12 1.388849 1 C py 13 1.232139 1 C pz
127 -1.035038 6 H s 137 1.034752 7 H s
136 0.865666 6 H pz 145 0.866314 7 H py
8 0.675066 1 C py 16 -0.613181 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383903D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.074983 4 O s 39 -8.816621 2 O s
69 -7.112970 3 C px 43 -6.192162 2 O s
101 5.435458 4 O s 71 5.251577 3 C pz
70 -4.654269 3 C py 98 -3.347872 4 O px
65 -2.451024 3 C px 40 -2.307415 2 O px
Vector 94 Occ=0.000000D+00 E= 2.509267D+00
MO Center= -1.3D+00, -3.5D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.395057 4 O s 82 -3.736250 3 C dxx
118 3.663911 5 H s 64 -3.089417 3 C s
84 2.971775 3 C dxz 83 -2.633945 3 C dxy
39 1.931961 2 O s 14 -1.730946 1 C s
13 -1.696065 1 C pz 12 1.505214 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523890D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428292 3 C py 67 1.264923 3 C pz
128 -1.043165 6 H s 138 1.041079 7 H s
62 -0.911934 3 C py 70 -0.845255 3 C py
63 -0.807590 3 C pz 71 -0.748855 3 C pz
12 -0.739474 1 C py 13 -0.657782 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538248D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.160062 3 C px 97 -1.807381 4 O s
10 -1.669041 1 C s 39 1.584948 2 O s
67 -1.427414 3 C pz 66 1.263856 3 C py
101 -1.143320 4 O s 98 0.949636 4 O px
43 0.934049 2 O s 65 -0.915573 3 C px
Vector 97 Occ=0.000000D+00 E= 2.694802D+00
MO Center= -3.7D-01, -3.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.043298 2 O s 14 3.009145 1 C s
43 -2.578637 2 O s 58 -2.329227 2 O dzz
56 -2.302389 2 O dyy 53 -2.200174 2 O dxx
101 -1.627115 4 O s 35 -1.371000 2 O s
10 1.354715 1 C s 97 1.197601 4 O s
Vector 98 Occ=0.000000D+00 E= 2.758419D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.602996 1 C s 118 -3.932813 5 H s
128 -3.920115 6 H s 138 -3.919943 7 H s
14 -3.724717 1 C s 39 -2.934031 2 O s
27 2.547131 1 C dyy 29 2.538855 1 C dzz
24 2.306812 1 C dxx 145 1.460352 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821536D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.808823 4 O s 39 -3.071396 2 O s
111 -2.528293 4 O dxx 116 -2.427168 4 O dzz
114 -2.391102 4 O dyy 93 -1.764220 4 O s
65 1.730899 3 C px 101 -1.498018 4 O s
69 -1.440522 3 C px 67 -1.232874 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831650D+00
MO Center= 3.1D-01, 9.3D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.967428 3 C dxy 78 0.857815 3 C dxz
128 0.690160 6 H s 138 -0.689236 7 H s
79 -0.576847 3 C dyy 81 0.576763 3 C dzz
27 0.458206 1 C dyy 29 -0.458459 1 C dzz
85 0.350432 3 C dyy 87 -0.350287 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.878342D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.041802 6 H s 138 -2.042519 7 H s
25 -0.977207 1 C dxy 12 0.970004 1 C py
8 0.872879 1 C py 19 0.873604 1 C dxy
26 -0.865964 1 C dxz 13 0.859745 1 C pz
27 0.798354 1 C dyy 29 -0.798175 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.907971D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.561122 6 H s 138 2.560676 7 H s
6 -1.660199 1 C s 39 1.543705 2 O s
28 -1.456650 1 C dyz 27 -1.124978 1 C dyy
82 -1.048263 3 C dxx 29 -0.949399 1 C dzz
84 0.860204 3 C dxz 43 0.781349 2 O s
Vector 103 Occ=0.000000D+00 E= 2.945075D+00
MO Center= -5.1D-01, -8.4D-02, 9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.573625 4 O s 118 -3.471099 5 H s
6 2.535163 1 C s 128 -2.228459 6 H s
138 -2.228769 7 H s 39 -1.731904 2 O s
29 1.586867 1 C dzz 27 1.461548 1 C dyy
10 1.264703 1 C s 69 -1.224939 3 C px
Vector 104 Occ=0.000000D+00 E= 3.035385D+00
MO Center= -2.1D-01, -6.4D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.335691 1 C dyz 43 1.214236 2 O s
10 -1.181524 1 C s 6 1.066537 1 C s
128 -0.975078 6 H s 138 -0.974607 7 H s
7 -0.871863 1 C px 65 0.766192 3 C px
76 -0.762699 3 C dxx 27 0.721795 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068812D+00
MO Center= -3.9D-01, -1.6D-02, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.964989 1 C dxy 26 0.855388 1 C dxz
19 -0.676839 1 C dxy 79 0.673416 3 C dyy
81 -0.673000 3 C dzz 20 -0.599952 1 C dxz
8 -0.398520 1 C py 54 0.398698 2 O dxy
12 0.375748 1 C py 21 -0.357046 1 C dyy
Vector 106 Occ=0.000000D+00 E= 3.095332D+00
MO Center= -9.7D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.798051 4 O s 10 4.539279 1 C s
40 3.102581 2 O px 69 2.761684 3 C px
11 2.539096 1 C px 6 -2.235076 1 C s
71 -1.943049 3 C pz 29 -1.787096 1 C dzz
27 -1.746535 1 C dyy 70 1.722056 3 C py
Vector 107 Occ=0.000000D+00 E= 3.160949D+00
MO Center= -1.5D-01, 5.5D-03, -6.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.044925 3 C dxy 78 0.926069 3 C dxz
27 -0.706964 1 C dyy 29 0.706365 1 C dzz
128 -0.518083 6 H s 138 0.518850 7 H s
19 0.504571 1 C dxy 25 -0.495778 1 C dxy
20 0.446558 1 C dxz 26 -0.438497 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.219135D+00
MO Center= -1.1D+00, -2.1D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.989565 4 O s 39 -4.727268 2 O s
69 -2.993754 3 C px 64 -1.657516 3 C s
71 1.643105 3 C pz 14 1.592887 1 C s
43 -1.486898 2 O s 70 -1.456423 3 C py
98 -1.378107 4 O px 26 1.271907 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.277361D+00
MO Center= -9.2D-01, -2.5D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.094392 4 O s 39 8.002763 2 O s
69 4.358207 3 C px 118 3.126617 5 H s
71 -3.093730 3 C pz 70 2.741854 3 C py
43 2.727069 2 O s 9 -2.084147 1 C pz
65 1.980341 3 C px 28 1.873627 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.308730D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.356333 6 H s 138 -3.356968 7 H s
8 2.671610 1 C py 9 2.367760 1 C pz
12 1.970442 1 C py 13 1.746553 1 C pz
145 1.582486 7 H py 136 1.545435 6 H pz
27 1.391342 1 C dyy 29 -1.391258 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.397901D+00
MO Center= 2.3D-02, -2.4D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.777938 2 O s 97 -7.565530 4 O s
69 4.613978 3 C px 71 -3.480099 3 C pz
68 3.341087 3 C s 70 3.084234 3 C py
101 -3.099585 4 O s 65 3.007867 3 C px
42 -2.346560 2 O pz 41 2.079658 2 O py
Vector 112 Occ=0.000000D+00 E= 3.470867D+00
MO Center= -8.1D-01, -1.1D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.991848 4 O s 68 -1.782188 3 C s
39 -1.494415 2 O s 28 1.474916 1 C dyz
40 -1.460695 2 O px 14 1.427462 1 C s
128 -1.344067 6 H s 138 -1.343423 7 H s
13 -1.209107 1 C pz 53 1.185729 2 O dxx
Vector 113 Occ=0.000000D+00 E= 3.552353D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728834 7 H pz 132 0.705022 6 H py
122 -0.531210 5 H py 146 -0.525770 7 H pz
135 -0.507620 6 H py 123 -0.470953 5 H pz
125 0.389629 5 H py 126 0.345343 5 H pz
133 -0.241578 6 H pz 136 0.182236 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.647092D+00
MO Center= -3.3D-01, -1.0D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.254778 2 O s 97 -2.441895 4 O s
84 2.409007 3 C dxz 83 -2.135088 3 C dxy
68 -1.710279 3 C s 69 1.585171 3 C px
86 1.495026 3 C dyz 28 -1.309074 1 C dyz
71 -1.238368 3 C pz 78 -1.149071 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.685989D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.770362 6 H px 141 -0.770216 7 H px
134 -0.617296 6 H px 144 0.617191 7 H px
25 -0.581649 1 C dxy 19 0.527149 1 C dxy
26 -0.515619 1 C dxz 12 -0.488913 1 C py
20 0.467368 1 C dxz 13 -0.433236 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.810685D+00
MO Center= -1.2D+00, -1.2D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.562678 2 O s 68 -3.699206 3 C s
84 2.013600 3 C dxz 43 2.000264 2 O s
69 1.829105 3 C px 83 -1.784498 3 C dxy
71 -1.273302 3 C pz 28 -1.209292 1 C dyz
82 -1.158320 3 C dxx 86 1.147355 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.835088D+00
MO Center= -1.9D+00, -5.3D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.769925 1 C py 125 -0.712897 5 H py
122 0.704984 5 H py 13 0.681818 1 C pz
126 -0.632117 5 H pz 123 0.625202 5 H pz
25 -0.536060 1 C dxy 19 0.515893 1 C dxy
129 0.500761 6 H s 139 -0.500820 7 H s
Vector 118 Occ=0.000000D+00 E= 3.840613D+00
MO Center= -1.8D+00, -1.9D-02, 2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.061722 1 C s 28 0.947831 1 C dyz
13 0.825601 1 C pz 97 0.811910 4 O s
143 0.783970 7 H pz 146 -0.779149 7 H pz
132 -0.769959 6 H py 135 0.750471 6 H py
12 -0.730963 1 C py 68 -0.582438 3 C s
Vector 119 Occ=0.000000D+00 E= 3.900382D+00
MO Center= -1.6D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.173861 3 C s 39 2.990678 2 O s
43 2.201847 2 O s 97 -1.525723 4 O s
10 -1.356450 1 C s 69 1.325720 3 C px
71 -1.192747 3 C pz 11 -1.095353 1 C px
70 1.057077 3 C py 84 0.912028 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.268161D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.006590 1 C s 14 2.005845 1 C s
27 1.681608 1 C dyy 29 1.666071 1 C dzz
118 -1.143470 5 H s 10 -1.099924 1 C s
128 -1.088013 6 H s 138 -1.088097 7 H s
39 -1.002229 2 O s 145 0.928217 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692687D+00
MO Center= 4.5D-01, -7.2D-02, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.006170 2 O py 38 0.891664 2 O pz
41 -0.815353 2 O py 33 -0.791821 2 O py
42 -0.722576 2 O pz 34 -0.701708 2 O pz
95 0.671711 4 O py 96 0.595271 4 O pz
91 -0.533407 4 O py 130 -0.500571 6 H s
Vector 122 Occ=0.000000D+00 E= 4.767319D+00
MO Center= 1.2D+00, 4.8D-01, -5.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.009226 4 O px 72 0.857795 3 C s
96 0.822185 4 O pz 90 -0.796722 4 O px
95 -0.728327 4 O py 40 -0.687993 2 O px
92 -0.640098 4 O pz 98 -0.612579 4 O px
68 0.609176 3 C s 73 -0.589353 3 C px
Vector 123 Occ=0.000000D+00 E= 4.774479D+00
MO Center= 9.4D-01, 3.2D-01, -3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.969008 4 O py 96 0.858458 4 O pz
91 -0.769762 4 O py 92 -0.681945 4 O pz
37 -0.624122 2 O py 38 -0.553157 2 O pz
33 0.492912 2 O py 99 -0.463692 4 O py
34 0.436856 2 O pz 100 -0.410791 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.785463D+00
MO Center= -1.6D+00, -5.8D-02, 6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.126236 1 C py 9 0.998384 1 C pz
128 0.946409 6 H s 138 -0.946466 7 H s
142 0.852994 7 H py 133 0.820439 6 H pz
21 0.678774 1 C dyy 23 -0.678822 1 C dzz
19 -0.472573 1 C dxy 129 -0.440149 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830119D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.249816 5 H s 22 -1.180501 1 C dyz
39 1.183420 2 O s 9 1.167358 1 C pz
68 1.173080 3 C s 8 -1.034903 1 C py
82 -0.810253 3 C dxx 64 -0.790024 3 C s
123 0.737776 5 H pz 28 -0.670628 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.858196D+00
MO Center= -1.7D-01, -2.6D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.926630 2 O s 10 1.784281 1 C s
68 1.596098 3 C s 72 1.068847 3 C s
39 -1.027916 2 O s 36 -1.021332 2 O px
32 0.806528 2 O px 97 0.800494 4 O s
38 -0.756737 2 O pz 69 -0.747327 3 C px
Vector 127 Occ=0.000000D+00 E= 5.725076D+00
MO Center= 5.5D-01, -8.9D-03, 1.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.966933 3 C px 67 -1.444874 3 C pz
36 1.352971 2 O px 68 1.352281 3 C s
66 1.280536 3 C py 64 -1.256317 3 C s
97 1.243463 4 O s 38 -1.017278 2 O pz
43 -1.015908 2 O s 94 0.908933 4 O px
Vector 128 Occ=0.000000D+00 E= 6.346627D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.116176 3 C s 97 -6.184133 4 O s
82 5.434231 3 C dxx 84 -5.096156 3 C dxz
39 -4.571593 2 O s 83 4.516542 3 C dxy
68 -3.929357 3 C s 87 3.729461 3 C dzz
85 3.335730 3 C dyy 86 -3.253055 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409271D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.925250 4 O dxy 107 0.819797 4 O dxz
108 -0.712203 4 O dyy 110 0.712265 4 O dzz
112 -0.459313 4 O dxy 113 -0.406931 4 O dxz
114 0.352329 4 O dyy 116 -0.352387 4 O dzz
48 -0.293624 2 O dxy 49 -0.260185 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.421059D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518088 4 O dyz 10 0.822547 1 C s
115 -0.773340 4 O dyz 107 -0.693286 4 O dxz
106 0.614122 4 O dxy 39 -0.578860 2 O s
105 -0.408257 4 O dxx 43 -0.401346 2 O s
11 0.363734 1 C px 113 0.331367 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.575176D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.814286 2 O dyy 52 -0.814376 2 O dzz
106 -0.593069 4 O dxy 48 -0.587001 2 O dxy
107 -0.525333 4 O dxz 49 -0.519560 2 O dxz
56 -0.507895 2 O dyy 58 0.507818 2 O dzz
128 0.448411 6 H s 138 -0.448129 7 H s
Vector 132 Occ=0.000000D+00 E= 6.592078D+00
MO Center= 2.0D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.660225 2 O s 64 -2.040009 3 C s
82 -1.799807 3 C dxx 51 1.684713 2 O dyz
84 1.448275 3 C dxz 97 1.357604 4 O s
83 -1.283748 3 C dxy 57 -1.188614 2 O dyz
68 1.168928 3 C s 87 -1.103797 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.669454D+00
MO Center= 5.0D-01, -3.1D-02, 3.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.185860 2 O dxy 49 1.051126 2 O dxz
54 -0.819841 2 O dxy 55 -0.726679 2 O dxz
106 -0.522794 4 O dxy 108 -0.476431 4 O dyy
110 0.476335 4 O dzz 107 -0.463390 4 O dxz
112 0.358231 4 O dxy 114 0.320110 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.829962D+00
MO Center= 1.2D+00, 4.0D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.742195 2 O s 105 0.891854 4 O dxx
43 0.862508 2 O s 109 0.847473 4 O dyz
97 -0.841684 4 O s 40 -0.762918 2 O px
111 -0.753468 4 O dxx 98 0.744479 4 O px
115 -0.653710 4 O dyz 86 -0.635278 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.959501D+00
MO Center= 8.6D-01, 2.0D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.106683 3 C dxy 84 0.980568 3 C dxz
106 -0.883787 4 O dxy 112 0.874823 4 O dxy
107 -0.782980 4 O dxz 113 0.774889 4 O dxz
85 0.721915 3 C dyy 87 -0.721610 3 C dzz
54 0.677308 2 O dxy 48 -0.665476 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.017783D+00
MO Center= 5.0D-01, -2.4D-02, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.271460 4 O s 39 4.033544 2 O s
69 3.010785 3 C px 43 2.338476 2 O s
71 -2.173656 3 C pz 101 -2.171199 4 O s
40 1.930572 2 O px 70 1.926444 3 C py
65 1.807567 3 C px 55 -1.602963 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.098352D+00
MO Center= 8.5D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.443706 3 C s 97 2.336314 4 O s
64 1.238314 3 C s 79 -1.099652 3 C dyy
81 -1.049880 3 C dzz 82 -1.051496 3 C dxx
43 -1.018767 2 O s 85 -0.982653 3 C dyy
87 -0.928668 3 C dzz 76 -0.906780 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.135236D+00
MO Center= 1.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.018423 2 O s 68 1.207973 3 C s
47 -1.094963 2 O dxx 53 1.037733 2 O dxx
6 -1.008605 1 C s 86 0.923106 3 C dyz
87 -0.887789 3 C dzz 85 -0.775975 3 C dyy
58 -0.736088 2 O dzz 56 -0.683301 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.519178D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.640900 1 C s 6 6.296672 1 C s
18 -3.166865 1 C dxx 21 -3.170823 1 C dyy
23 -3.170522 1 C dzz 27 -2.637335 1 C dyy
29 -2.642830 1 C dzz 24 -2.621857 1 C dxx
2 -1.797865 1 C s 68 -1.230356 3 C s
Vector 140 Occ=0.000000D+00 E= 8.677126D+00
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.865261 3 C s 64 4.276269 3 C s
82 -3.908710 3 C dxx 87 -3.588486 3 C dzz
85 -3.513980 3 C dyy 76 -3.092961 3 C dxx
81 -3.029761 3 C dzz 79 -3.013163 3 C dyy
43 -2.511568 2 O s 60 -1.696451 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742542D+01
MO Center= 1.1D+00, 3.3D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.407468 4 O s 97 5.157331 4 O s
35 4.661751 2 O s 108 -2.731099 4 O dyy
110 -2.729550 4 O dzz 105 -2.714179 4 O dxx
39 2.199729 2 O s 114 -2.177250 4 O dyy
116 -2.167503 4 O dzz 111 -2.141729 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754847D+01
MO Center= 4.8D-01, -5.5D-02, 6.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.255585 2 O s 97 -6.419928 4 O s
35 5.998350 2 O s 93 -3.988319 4 O s
50 -2.738301 2 O dyy 52 -2.739606 2 O dzz
47 -2.720982 2 O dxx 69 2.591874 3 C px
53 -2.480372 2 O dxx 56 -2.444291 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.469147D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.951596 1 C s 6 5.556650 1 C s
2 -4.488899 1 C s 24 -2.887394 1 C dxx
27 -2.791182 1 C dyy 29 -2.795953 1 C dzz
18 -2.742709 1 C dxx 21 -2.725872 1 C dyy
23 -2.725400 1 C dzz 1 2.531304 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514699D+01
MO Center= 7.6D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.436330 3 C s 64 5.005008 3 C s
60 -4.542203 3 C s 85 -3.390044 3 C dyy
87 -3.333913 3 C dzz 82 -3.172835 3 C dxx
43 -3.154087 2 O s 79 -2.775618 3 C dyy
81 -2.759534 3 C dzz 76 -2.690517 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.693945D+01
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.552142 4 O s 93 4.592034 4 O s
89 -3.750919 4 O s 35 2.999472 2 O s
88 2.339761 4 O s 31 -2.212912 2 O s
114 -2.106598 4 O dyy 116 -2.097089 4 O dzz
111 -2.071898 4 O dxx 105 -2.031763 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.763563D+01
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.574344 2 O s 97 -6.312390 4 O s
35 4.331872 2 O s 31 -3.799889 2 O s
69 2.774002 3 C px 53 -2.436203 2 O dxx
56 -2.384726 2 O dyy 58 -2.381144 2 O dzz
30 2.350546 2 O s 93 -2.328536 4 O s
center of mass
--------------
x = 0.27113073 y = 0.06971449 z = -0.07865346
moments of inertia (a.u.)
------------------
105.522659049796 -94.170347083585 106.244919601723
-94.170347083585 377.775211033483 46.385403414534
106.244919601723 46.385403414534 366.550472670918
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.102374 -1.906190 -1.906190 2.710005
1 0 1 0 -0.121791 -0.696396 -0.696396 1.271000
1 0 0 1 0.137366 0.785759 0.785759 -1.434151
2 2 0 0 -7.733439 -94.247456 -94.247456 180.761473
2 1 1 0 1.085382 -24.745887 -24.745887 50.577156
2 1 0 1 -1.224349 27.918708 27.918708 -57.061765
2 0 2 0 -14.172106 -20.627744 -20.627744 27.083383
2 0 1 1 -0.027255 11.885584 11.885584 -23.798423
2 0 0 2 -14.165658 -23.503862 -23.503862 32.842065
Line search:
step= 1.00 grad=-1.3D-05 hess= 4.1D-06 energy= -228.205768 mode=downhill
new step= 1.61 predicted energy= -228.205769
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 8
--------
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 -1.63080174 -0.28811417 0.32501189
2 O 8.0000 -0.06272739 -0.40427112 0.45618876
3 C 6.0000 0.76588178 0.17247894 -0.19457307
4 O 8.0000 1.59764113 0.68014302 -0.76740347
5 H 1.0000 -1.95036738 -0.97346582 1.09799853
6 H 1.0000 -1.85069529 -0.61825695 -0.68258828
7 H 1.0000 -1.85079917 0.75175868 0.53206208
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.2883082561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7172904459 1.2721630909 -1.4354592527
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 118.4
Time prior to 1st pass: 118.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057676821 -3.39D+02 2.00D-05 1.22D-05 119.1
d= 0,ls=0.0,diis 2 -228.2057691301 -1.45D-06 8.39D-06 3.04D-06 119.7
d= 0,ls=0.0,diis 3 -228.2057688626 2.68D-07 5.65D-06 6.07D-06 120.3
Total DFT energy = -228.205768862558
One electron energy = -522.235106889858
Coulomb energy = 211.536813380914
Exchange-Corr. energy = -28.795783609744
Nuclear repulsion energy = 111.288308256130
Numeric. integr. density = 29.999999162708
Total iterative time = 2.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952000D+01
MO Center= -6.3D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463218 2 O s
39 0.038264 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949156D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552643 4 O s 89 0.463402 4 O s
97 0.042322 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064861D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565015 3 C s 60 0.453158 3 C s
68 0.094863 3 C s 64 0.030818 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050593D+01
MO Center= -1.6D+00, -2.9D-01, 3.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453485 1 C s
10 0.060323 1 C s 6 0.031714 1 C s
Vector 5 Occ=2.000000D+00 E=-1.454968D+00
MO Center= 4.8D-01, -2.8D-03, 3.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.412712 2 O s 64 0.305443 3 C s
93 0.254716 4 O s 39 0.181006 2 O s
68 0.154865 3 C s 31 -0.138321 2 O s
60 -0.118308 3 C s 97 0.095666 4 O s
30 -0.090209 2 O s 89 -0.088330 4 O s
Vector 6 Occ=2.000000D+00 E=-1.417113D+00
MO Center= 9.3D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.419692 4 O s 35 -0.309866 2 O s
97 0.257064 4 O s 39 -0.203055 2 O s
89 -0.143042 4 O s 61 0.117210 3 C px
65 0.111146 3 C px 31 0.102883 2 O s
88 -0.092906 4 O s 94 -0.085735 4 O px
Vector 7 Occ=2.000000D+00 E=-1.026968D+00
MO Center= -9.2D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385439 1 C s 36 -0.223612 2 O px
64 -0.216067 3 C s 32 -0.151985 2 O px
2 -0.136847 1 C s 10 0.137463 1 C s
40 -0.118731 2 O px 97 0.091920 4 O s
1 -0.091119 1 C s 39 0.089168 2 O s
Vector 8 Occ=2.000000D+00 E=-8.524649D-01
MO Center= -7.0D-01, -2.1D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312811 3 C s 39 -0.284227 2 O s
6 0.266789 1 C s 35 -0.265554 2 O s
97 -0.182805 4 O s 38 -0.142877 2 O pz
93 -0.135100 4 O s 36 0.134076 2 O px
37 0.126624 2 O py 10 0.114816 1 C s
Vector 9 Occ=2.000000D+00 E=-8.019995D-01
MO Center= 4.0D-01, 1.7D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209147 2 O py 38 0.185364 2 O pz
66 0.180645 3 C py 41 0.164517 2 O py
67 0.160102 3 C pz 95 0.148419 4 O py
42 0.145809 2 O pz 33 0.140815 2 O py
96 0.131540 4 O pz 62 0.128561 3 C py
Vector 10 Occ=2.000000D+00 E=-8.005131D-01
MO Center= 1.9D-01, -5.0D-02, 5.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.186185 2 O px 65 0.162086 3 C px
40 0.140946 2 O px 38 0.139051 2 O pz
94 0.139625 4 O px 6 0.132894 1 C s
67 0.124673 3 C pz 37 -0.123246 2 O py
32 0.122235 2 O px 61 0.112384 3 C px
Vector 11 Occ=2.000000D+00 E=-7.952507D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.346840 4 O s 93 0.320254 4 O s
94 0.235668 4 O px 64 -0.224608 3 C s
96 -0.176131 4 O pz 90 0.173346 4 O px
95 0.156092 4 O py 65 -0.141562 3 C px
92 -0.128689 4 O pz 98 0.123881 4 O px
Vector 12 Occ=2.000000D+00 E=-7.054941D-01
MO Center= -5.5D-01, 8.6D-02, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184368 1 C py 95 -0.177872 4 O py
9 0.163397 1 C pz 96 -0.157631 4 O pz
128 -0.156821 6 H s 138 0.156850 7 H s
4 0.131893 1 C py 99 -0.128253 4 O py
91 -0.120827 4 O py 5 0.116892 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.962535D-01
MO Center= -3.6D-01, -8.1D-02, 9.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.186712 5 H s 94 -0.166654 4 O px
9 0.161170 1 C pz 96 -0.148971 4 O pz
8 -0.142844 1 C py 117 0.135466 5 H s
95 0.132018 4 O py 98 -0.118560 4 O px
5 0.116086 1 C pz 90 -0.113238 4 O px
Vector 14 Occ=2.000000D+00 E=-6.545570D-01
MO Center= -4.8D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170829 2 O pz 118 0.165139 5 H s
9 0.160287 1 C pz 94 0.156576 4 O px
37 0.151361 2 O py 8 -0.142037 1 C py
39 -0.129028 2 O s 42 -0.129386 2 O pz
36 -0.124008 2 O px 98 0.120201 4 O px
Vector 15 Occ=2.000000D+00 E=-6.346262D-01
MO Center= -1.3D-01, 8.9D-03, -9.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.226312 2 O py 38 0.200548 2 O pz
95 -0.187749 4 O py 41 0.184699 2 O py
96 -0.166372 4 O pz 42 0.163675 2 O pz
33 0.153443 2 O py 99 -0.139549 4 O py
34 0.135974 2 O pz 128 0.135170 6 H s
Vector 16 Occ=0.000000D+00 E=-2.964295D-01
MO Center= 4.5D-02, 3.0D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.319305 1 C px 69 0.314942 3 C px
7 0.273164 1 C px 39 -0.274090 2 O s
65 0.220627 3 C px 10 0.211609 1 C s
67 0.208592 3 C pz 71 0.208218 3 C pz
6 0.201171 1 C s 66 -0.184831 3 C py
Vector 17 Occ=0.000000D+00 E=-2.494876D-01
MO Center= -2.0D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.454398 2 O s 72 -0.396318 3 C s
68 -0.382542 3 C s 11 -0.296708 1 C px
97 0.260136 4 O s 35 0.225594 2 O s
15 -0.196603 1 C px 98 -0.172846 4 O px
120 -0.168463 5 H s 69 0.166545 3 C px
Vector 18 Occ=0.000000D+00 E=-2.465431D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458268 3 C py 71 0.406274 3 C pz
66 0.325152 3 C py 67 0.288220 3 C pz
99 -0.248999 4 O py 100 -0.220674 4 O pz
41 -0.218798 2 O py 95 -0.204789 4 O py
62 0.201980 3 C py 42 -0.194065 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.647502D-01
MO Center= -1.1D+00, -4.4D-02, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325667 1 C s 10 0.882993 1 C s
72 -0.844607 3 C s 130 -0.615631 6 H s
140 -0.615689 7 H s 11 0.361894 1 C px
43 -0.311322 2 O s 15 0.304296 1 C px
69 -0.298983 3 C px 39 -0.281114 2 O s
Vector 20 Occ=0.000000D+00 E=-1.423587D-01
MO Center= -5.8D-01, -3.6D-01, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.235846 3 C s 14 1.117612 1 C s
120 -0.723707 5 H s 10 0.708235 1 C s
68 0.696864 3 C s 130 -0.564987 6 H s
140 -0.565156 7 H s 15 -0.438115 1 C px
119 -0.437720 5 H s 129 -0.391309 6 H s
Vector 21 Occ=0.000000D+00 E=-1.215986D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.461420 6 H s 140 -1.460981 7 H s
74 -0.309205 3 C py 129 0.284385 6 H s
139 -0.284193 7 H s 16 0.274571 1 C py
75 -0.274346 3 C pz 17 0.243504 1 C pz
12 0.175346 1 C py 13 0.155537 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.188918D-01
MO Center= -9.1D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.415700 5 H s 130 -0.788123 6 H s
140 -0.788681 7 H s 68 0.450770 3 C s
75 0.436307 3 C pz 43 -0.418321 2 O s
74 -0.386943 3 C py 72 0.334246 3 C s
14 0.275556 1 C s 129 -0.213591 6 H s
Vector 23 Occ=0.000000D+00 E=-9.719955D-02
MO Center= -1.3D+00, -2.1D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.102277 5 H s 17 -1.697758 1 C pz
130 -1.590581 6 H s 140 -1.591414 7 H s
16 1.505686 1 C py 119 1.306849 5 H s
10 0.982173 1 C s 129 -0.791687 6 H s
139 -0.792115 7 H s 14 0.655651 1 C s
Vector 24 Occ=0.000000D+00 E=-8.189052D-02
MO Center= -9.3D-01, -1.9D-01, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.970433 6 H s 140 -2.969710 7 H s
16 1.670750 1 C py 17 1.481890 1 C pz
129 1.308190 6 H s 139 -1.307766 7 H s
74 0.572551 3 C py 75 0.507894 3 C pz
12 0.497194 1 C py 13 0.441016 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.694435D-02
MO Center= -7.7D-01, -4.3D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.658840 1 C py 17 1.467927 1 C pz
130 0.981541 6 H s 140 -0.983374 7 H s
129 0.913185 6 H s 139 -0.914005 7 H s
74 -0.869660 3 C py 75 -0.768062 3 C pz
12 0.285582 1 C py 13 0.252956 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.646246D-02
MO Center= -3.0D-01, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.990050 4 O s 15 -1.048067 1 C px
75 1.039851 3 C pz 17 -1.029581 1 C pz
74 -0.919171 3 C py 16 0.907394 1 C py
120 0.775100 5 H s 39 -0.765187 2 O s
73 -0.683843 3 C px 130 -0.588008 6 H s
Vector 27 Occ=0.000000D+00 E=-5.862483D-02
MO Center= -5.2D-01, -2.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.226383 2 O s 17 1.838681 1 C pz
68 -1.806823 3 C s 120 -1.691517 5 H s
16 -1.630665 1 C py 14 -1.557609 1 C s
15 -1.557555 1 C px 73 -1.380977 3 C px
72 1.136700 3 C s 46 -0.783453 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.390220D-02
MO Center= 4.0D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.112361 2 O s 73 1.991657 3 C px
101 -1.396256 4 O s 14 -1.189219 1 C s
130 1.047740 6 H s 140 1.048142 7 H s
72 -0.996346 3 C s 71 -0.551241 3 C pz
75 -0.546063 3 C pz 70 0.488505 3 C py
Vector 29 Occ=0.000000D+00 E=-2.373724D-02
MO Center= -1.4D+00, 9.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.275556 1 C s 72 -4.371214 3 C s
130 -2.703674 6 H s 140 -2.703536 7 H s
73 2.304047 3 C px 10 -1.780594 1 C s
15 1.544420 1 C px 68 -1.280746 3 C s
120 -0.964382 5 H s 44 0.800721 2 O px
Vector 30 Occ=0.000000D+00 E=-3.131269D-03
MO Center= -1.0D+00, -9.3D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.456038 3 C s 120 -4.433575 5 H s
15 -2.616194 1 C px 73 -1.954541 3 C px
17 1.507469 1 C pz 10 -1.363208 1 C s
16 -1.335547 1 C py 68 -1.071549 3 C s
119 1.021325 5 H s 101 -0.951611 4 O s
Vector 31 Occ=0.000000D+00 E= 5.734742D-03
MO Center= -2.1D+00, 4.5D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.118135 6 H s 140 -5.118645 7 H s
16 1.915838 1 C py 17 1.697766 1 C pz
129 -1.404155 6 H s 139 1.403868 7 H s
12 -0.961887 1 C py 13 -0.852631 1 C pz
128 -0.388068 6 H s 138 0.388112 7 H s
Vector 32 Occ=0.000000D+00 E= 1.306692D-02
MO Center= -1.7D+00, -7.6D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.408555 5 H s 72 3.732899 3 C s
14 -3.099887 1 C s 130 -2.851082 6 H s
140 -2.851186 7 H s 17 -1.720637 1 C pz
16 1.525700 1 C py 10 -1.407191 1 C s
15 -1.264561 1 C px 73 -1.124970 3 C px
Vector 33 Occ=0.000000D+00 E= 1.672276D-02
MO Center= -5.4D-01, -1.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.433310 1 C s 68 5.422577 3 C s
72 4.611923 3 C s 43 -3.936031 2 O s
10 2.475318 1 C s 130 -2.250226 6 H s
140 -2.249432 7 H s 15 -2.039073 1 C px
119 -1.910843 5 H s 120 -1.905888 5 H s
Vector 34 Occ=0.000000D+00 E= 5.029743D-02
MO Center= 3.1D-01, 8.7D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.929145 6 H s 140 -2.928088 7 H s
16 1.914773 1 C py 17 1.698271 1 C pz
45 -1.321048 2 O py 46 -1.170815 2 O pz
103 0.892672 4 O py 104 0.791987 4 O pz
12 0.303843 1 C py 13 0.269404 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.209501D-02
MO Center= 1.5D-01, 3.2D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.881558 1 C s 43 4.825816 2 O s
72 -3.866635 3 C s 101 -2.887071 4 O s
129 -2.629442 6 H s 139 -2.630210 7 H s
46 -2.214173 2 O pz 69 2.061973 3 C px
10 1.963422 1 C s 45 1.962152 2 O py
Vector 36 Occ=0.000000D+00 E= 8.888100D-02
MO Center= -5.8D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.639426 1 C s 72 -6.903049 3 C s
10 5.324979 1 C s 68 -4.297196 3 C s
43 -4.150809 2 O s 101 3.799890 4 O s
119 -3.299541 5 H s 15 2.969406 1 C px
129 -2.932420 6 H s 139 -2.932155 7 H s
Vector 37 Occ=0.000000D+00 E= 1.054644D-01
MO Center= 1.2D+00, -7.0D-01, 7.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.675515 3 C s 44 5.358911 2 O px
10 4.527494 1 C s 72 -4.306577 3 C s
14 2.759668 1 C s 43 2.141196 2 O s
75 -1.885591 3 C pz 74 1.671872 3 C py
11 1.213289 1 C px 15 1.217038 1 C px
Vector 38 Occ=0.000000D+00 E= 1.084106D-01
MO Center= -1.4D-01, -4.0D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.203436 1 C s 10 4.504791 1 C s
72 -4.408833 3 C s 43 -4.202172 2 O s
44 3.795484 2 O px 15 2.494602 1 C px
73 1.894781 3 C px 120 -1.554415 5 H s
11 1.243884 1 C px 6 -1.134881 1 C s
Vector 39 Occ=0.000000D+00 E= 1.093893D-01
MO Center= 8.0D-01, 7.4D-02, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.616220 6 H s 140 -2.615186 7 H s
74 1.985871 3 C py 75 1.761729 3 C pz
45 -1.690175 2 O py 46 -1.501394 2 O pz
103 -1.503804 4 O py 104 -1.335944 4 O pz
16 1.324347 1 C py 17 1.175429 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.348388D-01
MO Center= 9.7D-01, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.726319 4 O s 68 -5.861476 3 C s
72 -4.698997 3 C s 14 -3.177457 1 C s
43 2.495726 2 O s 10 -2.032467 1 C s
102 -1.640072 4 O px 75 1.430873 3 C pz
74 -1.268132 3 C py 69 -1.069338 3 C px
Vector 41 Occ=0.000000D+00 E= 1.429931D-01
MO Center= 1.4D+00, 1.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.047033 2 O s 72 -9.704778 3 C s
68 -7.138763 3 C s 73 6.691418 3 C px
14 4.226236 1 C s 15 2.648604 1 C px
102 -2.636430 4 O px 75 -1.710517 3 C pz
69 1.668727 3 C px 74 1.515917 3 C py
Vector 42 Occ=0.000000D+00 E= 2.042052D-01
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600752 6 H s 139 -1.600475 7 H s
128 -1.012922 6 H s 138 1.012778 7 H s
16 0.987941 1 C py 17 0.876093 1 C pz
12 -0.687665 1 C py 74 -0.624319 3 C py
13 -0.609807 1 C pz 75 -0.553122 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.255930D-01
MO Center= -1.7D+00, 8.3D-02, -9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.504395 3 C s 14 -2.903570 1 C s
17 2.620857 1 C pz 119 -2.589150 5 H s
120 -2.344858 5 H s 16 -2.325017 1 C py
72 2.257010 3 C s 39 -2.099449 2 O s
43 -1.870586 2 O s 129 1.668080 6 H s
Vector 44 Occ=0.000000D+00 E= 2.617497D-01
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.771693 6 H s 140 -1.769830 7 H s
16 1.667094 1 C py 17 1.479690 1 C pz
129 0.963750 6 H s 139 -0.962412 7 H s
45 -0.627997 2 O py 46 -0.558279 2 O pz
70 0.547605 3 C py 83 -0.516604 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.786490D-01
MO Center= -8.5D-01, 5.0D-02, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.931808 1 C s 43 -5.332380 2 O s
68 3.402100 3 C s 14 3.008439 1 C s
6 -2.915342 1 C s 72 2.919871 3 C s
11 2.607745 1 C px 129 -1.824418 6 H s
139 -1.825260 7 H s 27 -1.593883 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.240592D-01
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.061973 1 C s 68 -8.295804 3 C s
10 5.508457 1 C s 72 -3.372552 3 C s
69 3.256586 3 C px 129 -3.143791 6 H s
139 -3.142810 7 H s 44 2.912339 2 O px
120 -2.885409 5 H s 64 2.671328 3 C s
Vector 47 Occ=0.000000D+00 E= 3.352284D-01
MO Center= -2.1D+00, -1.5D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.049538 1 C s 6 -5.322146 1 C s
129 -3.144022 6 H s 139 -3.143170 7 H s
24 -3.070247 1 C dxx 29 -2.697582 1 C dzz
27 -2.673620 1 C dyy 72 -2.370249 3 C s
119 -2.053520 5 H s 15 1.573158 1 C px
Vector 48 Occ=0.000000D+00 E= 3.445574D-01
MO Center= -5.6D-01, 7.1D-02, -8.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.645413 6 H s 140 -2.640280 7 H s
12 -1.986442 1 C py 129 -1.918644 6 H s
139 1.920940 7 H s 13 -1.764907 1 C pz
16 1.301820 1 C py 17 1.156053 1 C pz
70 1.132412 3 C py 71 1.002124 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.492533D-01
MO Center= -1.9D+00, -6.1D-01, 6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.562812 1 C s 119 -4.908101 5 H s
43 -4.270977 2 O s 10 4.049755 1 C s
68 2.660175 3 C s 13 2.569583 1 C pz
130 -2.570431 6 H s 140 -2.576937 7 H s
120 2.364110 5 H s 12 -2.283179 1 C py
Vector 50 Occ=0.000000D+00 E= 3.663916D-01
MO Center= -6.4D-01, 1.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.267193 1 C py 129 2.164602 6 H s
139 -2.165223 7 H s 13 2.012054 1 C pz
130 -1.789568 6 H s 140 1.787410 7 H s
70 1.417972 3 C py 71 1.257010 3 C pz
128 0.825909 6 H s 138 -0.825122 7 H s
Vector 51 Occ=0.000000D+00 E= 3.935939D-01
MO Center= -2.5D-01, -2.9D-02, 3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.398315 3 C s 14 7.090943 1 C s
43 -6.432460 2 O s 64 -5.156946 3 C s
101 -4.842252 4 O s 82 -2.944855 3 C dxx
87 -2.542103 3 C dzz 85 -2.485022 3 C dyy
120 -1.865620 5 H s 72 1.822554 3 C s
Vector 52 Occ=0.000000D+00 E= 4.255805D-01
MO Center= 5.9D-01, 3.9D-01, -4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.260207 4 O s 68 -9.233435 3 C s
69 -6.414279 3 C px 97 5.562490 4 O s
43 -5.496028 2 O s 71 5.071057 3 C pz
14 4.853940 1 C s 70 -4.493960 3 C py
39 -3.499575 2 O s 102 -3.277139 4 O px
Vector 53 Occ=0.000000D+00 E= 4.426041D-01
MO Center= 5.4D-01, -4.1D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.131151 3 C s 43 -9.845176 2 O s
72 7.690234 3 C s 14 -6.352468 1 C s
64 -5.337988 3 C s 44 -5.103481 2 O px
71 2.795572 3 C pz 85 -2.742935 3 C dyy
87 -2.713211 3 C dzz 73 -2.490488 3 C px
Vector 54 Occ=0.000000D+00 E= 4.592503D-01
MO Center= -2.7D-01, -2.4D-02, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.034392 1 C py 45 -0.934298 2 O py
13 0.916571 1 C pz 46 -0.828506 2 O pz
83 0.646936 3 C dxy 129 0.618946 6 H s
139 -0.619573 7 H s 84 0.573784 3 C dxz
70 0.521458 3 C py 71 0.460728 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.027997D-01
MO Center= -7.2D-02, -2.7D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.797328 1 C s 43 -6.541671 2 O s
44 4.617560 2 O px 6 -4.286798 1 C s
11 3.511106 1 C px 27 -2.288454 1 C dyy
29 -2.267556 1 C dzz 24 -2.072945 1 C dxx
69 -1.331834 3 C px 39 -1.246464 2 O s
Vector 56 Occ=0.000000D+00 E= 5.394248D-01
MO Center= -2.8D-01, -1.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.341520 2 O s 69 5.192952 3 C px
39 4.826621 2 O s 101 -3.794843 4 O s
14 -3.419928 1 C s 68 -3.188975 3 C s
71 -2.997502 3 C pz 70 2.656888 3 C py
10 -1.294769 1 C s 97 -1.256213 4 O s
Vector 57 Occ=0.000000D+00 E= 5.920106D-01
MO Center= 6.3D-01, 2.2D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.558833 2 O s 68 -5.235677 3 C s
69 5.199209 3 C px 101 -4.545102 4 O s
71 -3.813060 3 C pz 97 -3.763408 4 O s
70 3.379357 3 C py 39 3.023053 2 O s
10 2.599869 1 C s 14 -2.236486 1 C s
Vector 58 Occ=0.000000D+00 E= 6.088624D-01
MO Center= -1.9D+00, -2.5D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740157 7 H pz 135 0.716476 6 H py
125 -0.517182 5 H py 126 -0.458451 5 H pz
136 -0.240611 6 H pz 145 -0.153050 7 H py
27 0.058113 1 C dyy 29 -0.057851 1 C dzz
83 -0.057675 3 C dxy 70 0.053294 3 C py
Vector 59 Occ=0.000000D+00 E= 6.581376D-01
MO Center= 1.2D-01, 4.2D-02, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.156599 3 C dxy 84 1.023073 3 C dxz
85 0.841122 3 C dyy 87 -0.839575 3 C dzz
128 -0.828439 6 H s 138 0.828502 7 H s
99 -0.672389 4 O py 25 0.650571 1 C dxy
100 -0.597190 4 O pz 26 0.576543 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.702791D-01
MO Center= 2.1D-01, -5.6D-02, 6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.058214 4 O s 64 -4.240815 3 C s
43 -3.908842 2 O s 82 -3.826398 3 C dxx
14 -3.489062 1 C s 101 2.900107 4 O s
69 -2.779561 3 C px 39 2.593092 2 O s
84 2.359399 3 C dxz 72 2.237603 3 C s
Vector 61 Occ=0.000000D+00 E= 7.495000D-01
MO Center= -7.6D-01, -1.4D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.405225 1 C py 13 1.245584 1 C pz
128 0.996269 6 H s 138 -0.996305 7 H s
45 -0.752746 2 O py 41 0.695581 2 O py
46 -0.667236 2 O pz 42 0.616747 2 O pz
99 -0.563307 4 O py 100 -0.499501 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.829221D-01
MO Center= -2.7D-01, -2.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.466003 2 O s 68 -7.280438 3 C s
97 -2.584445 4 O s 10 -2.551907 1 C s
14 -2.443476 1 C s 72 -2.327196 3 C s
101 1.853704 4 O s 69 1.728561 3 C px
64 1.194349 3 C s 13 -1.177116 1 C pz
Vector 63 Occ=0.000000D+00 E= 7.919636D-01
MO Center= -5.1D-02, -2.2D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.940638 2 O s 97 4.694076 4 O s
68 -3.028515 3 C s 72 2.351272 3 C s
101 -2.223681 4 O s 35 -1.886012 2 O s
64 -1.783935 3 C s 10 -1.688269 1 C s
98 -1.678035 4 O px 84 1.347113 3 C dxz
Vector 64 Occ=0.000000D+00 E= 8.233378D-01
MO Center= 7.6D-01, 4.2D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.504743 4 O py 100 1.333113 4 O pz
103 -1.065479 4 O py 12 1.006036 1 C py
104 -0.944180 4 O pz 13 0.889335 1 C pz
25 0.683668 1 C dxy 41 -0.630211 2 O py
74 0.627931 3 C py 26 0.607692 1 C dxz
Vector 65 Occ=0.000000D+00 E= 8.241733D-01
MO Center= -7.4D-01, -1.0D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.150442 1 C s 72 -2.567647 3 C s
44 2.206290 2 O px 101 -2.199032 4 O s
118 1.946880 5 H s 40 -1.863538 2 O px
73 1.826568 3 C px 64 1.594876 3 C s
98 1.368107 4 O px 10 1.350707 1 C s
Vector 66 Occ=0.000000D+00 E= 8.538271D-01
MO Center= 9.9D-01, 3.9D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.043415 2 O s 101 -3.055011 4 O s
98 2.894663 4 O px 64 2.363504 3 C s
73 2.169098 3 C px 69 1.705450 3 C px
97 -1.582526 4 O s 87 1.447229 3 C dzz
10 -1.427582 1 C s 39 -1.394963 2 O s
Vector 67 Occ=0.000000D+00 E= 8.601796D-01
MO Center= 5.8D-01, 4.0D-01, -4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.066248 4 O s 72 -2.754985 3 C s
39 2.358552 2 O s 10 -2.278662 1 C s
40 -2.112190 2 O px 68 -1.694561 3 C s
100 1.393980 4 O pz 99 -1.235540 4 O py
69 -1.183821 3 C px 11 -1.068440 1 C px
Vector 68 Occ=0.000000D+00 E= 8.731185D-01
MO Center= -7.2D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.814341 6 H s 138 -1.813992 7 H s
12 1.625605 1 C py 130 -1.573653 6 H s
140 1.573778 7 H s 13 1.440681 1 C pz
16 -1.184261 1 C py 17 -1.050354 1 C pz
27 0.907909 1 C dyy 29 -0.908440 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.886306D-01
MO Center= -1.2D-01, -8.7D-02, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.852486 3 C s 10 -4.024157 1 C s
14 -2.611944 1 C s 40 -2.303552 2 O px
39 -1.922211 2 O s 46 1.563716 2 O pz
43 -1.505332 2 O s 72 1.500109 3 C s
101 -1.433562 4 O s 11 -1.402396 1 C px
Vector 70 Occ=0.000000D+00 E= 9.097227D-01
MO Center= -5.1D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.149227 4 O s 68 6.573884 3 C s
43 -3.873405 2 O s 118 2.479138 5 H s
72 2.263541 3 C s 13 -2.142830 1 C pz
28 1.938648 1 C dyz 42 1.909856 2 O pz
12 1.900058 1 C py 41 -1.693224 2 O py
Vector 71 Occ=0.000000D+00 E= 9.529936D-01
MO Center= -2.5D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.556209 1 C dxy 41 -1.388916 2 O py
26 1.379696 1 C dxz 42 -1.231907 2 O pz
45 0.826352 2 O py 130 -0.799741 6 H s
140 0.800081 7 H s 46 0.732186 2 O pz
134 0.682998 6 H px 144 -0.682673 7 H px
Vector 72 Occ=0.000000D+00 E= 9.774550D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.766155 1 C s 14 6.495431 1 C s
11 4.623109 1 C px 97 -3.206176 4 O s
43 -3.172418 2 O s 40 2.269243 2 O px
44 2.037798 2 O px 119 -2.028860 5 H s
6 -1.910687 1 C s 69 1.770658 3 C px
Vector 73 Occ=0.000000D+00 E= 1.084476D+00
MO Center= -4.2D-01, -1.4D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.384851 3 C s 97 6.337618 4 O s
69 -4.564570 3 C px 39 -4.327561 2 O s
43 -4.246522 2 O s 64 -3.932629 3 C s
40 2.907124 2 O px 87 -2.632578 3 C dzz
85 -2.436327 3 C dyy 71 2.127398 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090645D+00
MO Center= -1.5D+00, -4.4D-01, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.694896 1 C dyy 29 -1.693551 1 C dzz
125 1.307570 5 H py 126 1.159952 5 H pz
12 -1.143294 1 C py 129 -1.097717 6 H s
139 1.101056 7 H s 13 -1.008895 1 C pz
25 0.849370 1 C dxy 146 0.812688 7 H pz
Vector 75 Occ=0.000000D+00 E= 1.129833D+00
MO Center= -1.5D+00, -1.4D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.253388 4 O s 28 -3.746104 1 C dyz
43 -3.731575 2 O s 69 -3.518584 3 C px
71 2.596355 3 C pz 101 2.535431 4 O s
39 -2.489866 2 O s 70 -2.301164 3 C py
64 -1.402732 3 C s 146 1.276219 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.185900D+00
MO Center= 5.6D-01, 3.2D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.768870 3 C s 39 13.635552 2 O s
97 -10.526253 4 O s 101 -9.858479 4 O s
69 9.478089 3 C px 71 -7.101115 3 C pz
70 6.293659 3 C py 64 -5.539861 3 C s
87 -4.075324 3 C dzz 82 -4.032216 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189856D+00
MO Center= -1.8D+00, -3.1D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.428064 6 H s 138 -3.429587 7 H s
12 3.027079 1 C py 13 2.680928 1 C pz
129 2.288320 6 H s 139 -2.289073 7 H s
145 2.130921 7 H py 136 2.071536 6 H pz
8 1.658414 1 C py 130 -1.520761 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198664D+00
MO Center= -1.6D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.870090 1 C s 118 3.652105 5 H s
13 -2.414221 1 C pz 119 2.413630 5 H s
12 2.140494 1 C py 28 2.101072 1 C dyz
39 1.850666 2 O s 126 -1.833741 5 H pz
125 1.625860 5 H py 129 -1.595052 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240906D+00
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.348363 1 C s 68 9.033311 3 C s
6 -7.665326 1 C s 43 -7.393852 2 O s
27 -6.241003 1 C dyy 29 -6.207235 1 C dzz
24 -5.199652 1 C dxx 97 4.449031 4 O s
64 -3.325126 3 C s 82 -2.674581 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.262892D+00
MO Center= 7.7D-02, -6.9D-02, 7.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.201659 3 C s 43 -10.768945 2 O s
97 10.585639 4 O s 64 -8.440053 3 C s
69 -6.873709 3 C px 10 -6.719219 1 C s
82 -6.021290 3 C dxx 87 -5.870321 3 C dzz
85 -5.823271 3 C dyy 39 -5.770193 2 O s
Vector 81 Occ=0.000000D+00 E= 1.295636D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.825358 4 O dxy 113 0.731298 4 O dxz
25 -0.720010 1 C dxy 26 -0.638229 1 C dxz
114 -0.625595 4 O dyy 116 0.625263 4 O dzz
12 -0.610524 1 C py 128 -0.574066 6 H s
138 0.573334 7 H s 13 -0.540982 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.337512D+00
MO Center= 1.1D+00, 4.8D-01, -5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.724523 1 C s 68 -2.524408 3 C s
10 2.165832 1 C s 39 -2.159197 2 O s
115 -1.282511 4 O dyz 6 1.263418 1 C s
64 1.215820 3 C s 40 1.192995 2 O px
11 1.107159 1 C px 24 0.952950 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.357648D+00
MO Center= -1.6D+00, -2.7D-01, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.671424 1 C s 10 -5.090647 1 C s
27 4.704266 1 C dyy 29 4.674207 1 C dzz
14 3.970983 1 C s 128 -3.615214 6 H s
138 -3.615828 7 H s 11 -3.566602 1 C px
118 -3.378904 5 H s 145 2.403092 7 H py
Vector 84 Occ=0.000000D+00 E= 1.530881D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.247819 1 C dxy 26 1.105396 1 C dxz
12 0.803230 1 C py 41 -0.795099 2 O py
54 0.716520 2 O dxy 13 0.712426 1 C pz
56 -0.711274 2 O dyy 58 0.711289 2 O dzz
42 -0.704558 2 O pz 128 0.679352 6 H s
Vector 85 Occ=0.000000D+00 E= 1.548201D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.905467 3 C s 10 1.816039 1 C s
6 -1.673153 1 C s 24 -1.552944 1 C dxx
57 -1.554635 2 O dyz 64 -1.559792 3 C s
97 1.420868 4 O s 40 -1.380651 2 O px
82 -1.321172 3 C dxx 43 -1.314492 2 O s
Vector 86 Occ=0.000000D+00 E= 1.665884D+00
MO Center= 3.7D-01, -4.0D-02, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.214796 2 O dxy 55 1.076709 2 O dxz
25 0.966059 1 C dxy 26 0.856240 1 C dxz
128 -0.505898 6 H s 138 0.505587 7 H s
112 -0.496615 4 O dxy 114 -0.464827 4 O dyy
116 0.464764 4 O dzz 113 -0.440069 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.752210D+00
MO Center= -3.9D-02, -1.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.996297 2 O s 43 1.759750 2 O s
11 -1.473170 1 C px 40 -1.440265 2 O px
68 -1.355003 3 C s 24 -1.337239 1 C dxx
14 -1.274322 1 C s 6 -1.256956 1 C s
58 -0.836620 2 O dzz 35 -0.810667 2 O s
Vector 88 Occ=0.000000D+00 E= 2.053029D+00
MO Center= 4.5D-01, 5.3D-02, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.337110 4 O s 39 9.082295 2 O s
84 8.370357 3 C dxz 64 -7.849751 3 C s
82 -7.836931 3 C dxx 83 -7.418271 3 C dxy
86 4.832261 3 C dyz 87 -4.162541 3 C dzz
85 -3.577529 3 C dyy 98 -3.392521 4 O px
Vector 89 Occ=0.000000D+00 E= 2.111966D+00
MO Center= 6.9D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.287131 2 O s 86 4.423062 3 C dyz
64 -4.333842 3 C s 40 3.593669 2 O px
84 3.551406 3 C dxz 87 -3.411974 3 C dzz
83 -3.149831 3 C dxy 85 -2.878313 3 C dyy
97 2.817061 4 O s 98 -2.653946 4 O px
Vector 90 Occ=0.000000D+00 E= 2.121267D+00
MO Center= 8.6D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.728098 3 C dxy 84 2.420889 3 C dxz
85 1.732361 3 C dyy 87 -1.735537 3 C dzz
99 -1.538232 4 O py 41 1.450577 2 O py
100 -1.363470 4 O pz 42 1.284959 2 O pz
112 1.230522 4 O dxy 113 1.090545 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.199134D+00
MO Center= 3.0D-01, -1.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.312178 2 O s 68 -5.790013 3 C s
43 3.188652 2 O s 69 2.541562 3 C px
40 1.905728 2 O px 71 -1.911012 3 C pz
42 -1.883128 2 O pz 70 1.693727 3 C py
41 1.669079 2 O py 55 -1.569315 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.321628D+00
MO Center= -1.4D+00, -5.2D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.538245 6 H s 138 -2.537454 7 H s
12 1.388799 1 C py 13 1.232112 1 C pz
127 -1.034973 6 H s 137 1.034684 7 H s
136 0.865706 6 H pz 145 0.866523 7 H py
8 0.674374 1 C py 16 -0.613395 1 C py
Vector 93 Occ=0.000000D+00 E= 2.384144D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.084463 4 O s 39 -8.813677 2 O s
69 -7.114174 3 C px 43 -6.191155 2 O s
101 5.440832 4 O s 71 5.252765 3 C pz
70 -4.655290 3 C py 98 -3.352240 4 O px
65 -2.457248 3 C px 40 -2.308872 2 O px
Vector 94 Occ=0.000000D+00 E= 2.509330D+00
MO Center= -1.3D+00, -3.5D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.391529 4 O s 82 -3.746152 3 C dxx
118 3.672464 5 H s 64 -3.095665 3 C s
84 2.982252 3 C dxz 83 -2.643244 3 C dxy
39 1.956764 2 O s 14 -1.735658 1 C s
13 -1.697591 1 C pz 12 1.506687 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523813D+00
MO Center= 4.7D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.429032 3 C py 67 1.265643 3 C pz
128 -1.040791 6 H s 138 1.038462 7 H s
62 -0.912179 3 C py 70 -0.846043 3 C py
63 -0.807812 3 C pz 71 -0.749516 3 C pz
12 -0.737896 1 C py 13 -0.656646 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538296D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.164936 3 C px 97 -1.784123 4 O s
10 -1.691875 1 C s 39 1.597243 2 O s
67 -1.427934 3 C pz 66 1.264333 3 C py
101 -1.141780 4 O s 43 0.957614 2 O s
98 0.943715 4 O px 65 -0.919239 3 C px
Vector 97 Occ=0.000000D+00 E= 2.694433D+00
MO Center= -3.7D-01, -3.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.016597 2 O s 14 2.976894 1 C s
43 -2.569753 2 O s 58 -2.325590 2 O dzz
56 -2.298728 2 O dyy 53 -2.199966 2 O dxx
101 -1.623173 4 O s 10 1.364530 1 C s
35 -1.366093 2 O s 97 1.189878 4 O s
Vector 98 Occ=0.000000D+00 E= 2.757503D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.610343 1 C s 118 -3.947613 5 H s
128 -3.922384 6 H s 138 -3.922218 7 H s
14 -3.764397 1 C s 39 -2.985086 2 O s
27 2.550723 1 C dyy 29 2.542910 1 C dzz
24 2.308654 1 C dxx 145 1.458226 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821361D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.818110 4 O s 39 -3.087628 2 O s
111 -2.528337 4 O dxx 116 -2.428218 4 O dzz
114 -2.392248 4 O dyy 93 -1.768896 4 O s
65 1.732194 3 C px 101 -1.487509 4 O s
69 -1.452489 3 C px 67 -1.232300 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831396D+00
MO Center= 3.1D-01, 9.3D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.966976 3 C dxy 78 0.857449 3 C dxz
128 0.693504 6 H s 138 -0.692595 7 H s
79 -0.576636 3 C dyy 81 0.576549 3 C dzz
27 0.459277 1 C dyy 29 -0.459515 1 C dzz
85 0.351002 3 C dyy 87 -0.350864 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.878959D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.044084 6 H s 138 -2.044805 7 H s
25 -0.981063 1 C dxy 12 0.973066 1 C py
8 0.871840 1 C py 19 0.873102 1 C dxy
26 -0.869383 1 C dxz 13 0.862462 1 C pz
27 0.795817 1 C dyy 29 -0.795636 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.908194D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.575654 6 H s 138 2.575193 7 H s
6 -1.677768 1 C s 39 1.543628 2 O s
28 -1.445991 1 C dyz 27 -1.135083 1 C dyy
82 -1.039563 3 C dxx 29 -0.960803 1 C dzz
84 0.857481 3 C dxz 43 0.779691 2 O s
Vector 103 Occ=0.000000D+00 E= 2.945098D+00
MO Center= -5.1D-01, -8.5D-02, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.573984 4 O s 118 -3.462720 5 H s
6 2.504198 1 C s 128 -2.193600 6 H s
138 -2.193910 7 H s 39 -1.730511 2 O s
29 1.567045 1 C dzz 27 1.440165 1 C dyy
10 1.278490 1 C s 69 -1.218028 3 C px
Vector 104 Occ=0.000000D+00 E= 3.036018D+00
MO Center= -2.1D-01, -6.3D-02, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.335147 1 C dyz 43 1.215253 2 O s
10 -1.145148 1 C s 6 1.058304 1 C s
128 -0.975195 6 H s 138 -0.974729 7 H s
7 -0.864239 1 C px 65 0.770631 3 C px
76 -0.761684 3 C dxx 27 0.712810 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068933D+00
MO Center= -3.9D-01, -1.6D-02, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.967786 1 C dxy 26 0.857893 1 C dxz
19 -0.676725 1 C dxy 79 0.673817 3 C dyy
81 -0.673417 3 C dzz 20 -0.599875 1 C dxz
54 0.399761 2 O dxy 8 -0.395038 1 C py
12 0.374867 1 C py 21 -0.357104 1 C dyy
Vector 106 Occ=0.000000D+00 E= 3.096088D+00
MO Center= -9.7D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.828071 4 O s 10 4.559060 1 C s
40 3.112520 2 O px 69 2.776793 3 C px
11 2.553145 1 C px 6 -2.249699 1 C s
71 -1.952228 3 C pz 29 -1.796667 1 C dzz
27 -1.756867 1 C dyy 70 1.730177 3 C py
Vector 107 Occ=0.000000D+00 E= 3.161440D+00
MO Center= -1.5D-01, 5.1D-03, -5.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.044802 3 C dxy 78 0.925948 3 C dxz
27 -0.707770 1 C dyy 29 0.707125 1 C dzz
128 -0.519203 6 H s 138 0.520024 7 H s
19 0.506029 1 C dxy 25 -0.498339 1 C dxy
20 0.447823 1 C dxz 26 -0.440726 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.219580D+00
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.051929 4 O s 39 -4.786830 2 O s
69 -3.021718 3 C px 64 -1.669168 3 C s
71 1.661356 3 C pz 14 1.597339 1 C s
43 -1.504777 2 O s 70 -1.472582 3 C py
98 -1.391278 4 O px 26 1.273165 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.277507D+00
MO Center= -9.2D-01, -2.5D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.070888 4 O s 39 7.992861 2 O s
69 4.348537 3 C px 118 3.128751 5 H s
71 -3.087839 3 C pz 70 2.736609 3 C py
43 2.722052 2 O s 9 -2.093510 1 C pz
65 1.983115 3 C px 28 1.866801 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.308819D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.357316 6 H s 138 -3.357940 7 H s
8 2.673175 1 C py 9 2.369169 1 C pz
12 1.971237 1 C py 13 1.747280 1 C pz
145 1.583229 7 H py 136 1.546328 6 H pz
27 1.388158 1 C dyy 29 -1.388074 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.398558D+00
MO Center= 1.9D-02, -2.4D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.775906 2 O s 97 -7.552603 4 O s
69 4.606548 3 C px 71 -3.479893 3 C pz
68 3.366998 3 C s 101 -3.106825 4 O s
70 3.084022 3 C py 65 3.008382 3 C px
42 -2.350914 2 O pz 41 2.083511 2 O py
Vector 112 Occ=0.000000D+00 E= 3.472485D+00
MO Center= -8.2D-01, -1.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.961103 4 O s 68 -1.731697 3 C s
28 1.445446 1 C dyz 40 -1.451903 2 O px
14 1.433622 1 C s 39 -1.439528 2 O s
128 -1.336934 6 H s 138 -1.336303 7 H s
13 -1.192067 1 C pz 53 1.192783 2 O dxx
Vector 113 Occ=0.000000D+00 E= 3.552339D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728795 7 H pz 132 0.704973 6 H py
122 -0.531244 5 H py 146 -0.525855 7 H pz
135 -0.507686 6 H py 123 -0.470983 5 H pz
125 0.389818 5 H py 126 0.345511 5 H pz
133 -0.241661 6 H pz 136 0.182408 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.647543D+00
MO Center= -3.4D-01, -1.1D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.248228 2 O s 97 -2.439977 4 O s
84 2.406881 3 C dxz 83 -2.133208 3 C dxy
68 -1.692182 3 C s 69 1.582220 3 C px
86 1.493804 3 C dyz 28 -1.306163 1 C dyz
71 -1.235863 3 C pz 78 -1.146747 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.686055D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.770426 6 H px 141 -0.770283 7 H px
134 -0.617031 6 H px 144 0.616929 7 H px
25 -0.582103 1 C dxy 19 0.526453 1 C dxy
26 -0.516019 1 C dxz 12 -0.487560 1 C py
20 0.466749 1 C dxz 13 -0.432030 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.811231D+00
MO Center= -1.2D+00, -1.2D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.583038 2 O s 68 -3.714768 3 C s
84 2.026035 3 C dxz 43 2.010465 2 O s
69 1.838751 3 C px 83 -1.795520 3 C dxy
71 -1.279916 3 C pz 28 -1.207003 1 C dyz
82 -1.165566 3 C dxx 86 1.153682 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.835781D+00
MO Center= -1.9D+00, -5.3D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.769702 1 C py 125 -0.712906 5 H py
122 0.705112 5 H py 13 0.681596 1 C pz
126 -0.632123 5 H pz 123 0.625318 5 H pz
25 -0.537686 1 C dxy 19 0.516591 1 C dxy
129 0.499359 6 H s 139 -0.499432 7 H s
Vector 118 Occ=0.000000D+00 E= 3.841311D+00
MO Center= -1.8D+00, -1.9D-02, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.059792 1 C s 28 0.953796 1 C dyz
13 0.826685 1 C pz 97 0.822376 4 O s
143 0.785656 7 H pz 146 -0.781189 7 H pz
132 -0.771543 6 H py 135 0.752328 6 H py
12 -0.731907 1 C py 119 -0.575616 5 H s
Vector 119 Occ=0.000000D+00 E= 3.900791D+00
MO Center= -1.6D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.167719 3 C s 39 2.982325 2 O s
43 2.198953 2 O s 97 -1.523576 4 O s
10 -1.354807 1 C s 69 1.320297 3 C px
71 -1.188652 3 C pz 11 -1.098864 1 C px
70 1.053448 3 C py 84 0.910758 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.267185D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.997343 1 C s 14 2.006838 1 C s
27 1.673921 1 C dyy 29 1.658269 1 C dzz
118 -1.135987 5 H s 10 -1.090228 1 C s
128 -1.081175 6 H s 138 -1.081259 7 H s
39 -1.013225 2 O s 145 0.924414 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692501D+00
MO Center= 4.5D-01, -7.1D-02, 8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.005656 2 O py 38 0.891217 2 O pz
41 -0.815359 2 O py 33 -0.791422 2 O py
42 -0.722600 2 O pz 34 -0.701361 2 O pz
95 0.672510 4 O py 96 0.595971 4 O pz
91 -0.534040 4 O py 130 -0.500169 6 H s
Vector 122 Occ=0.000000D+00 E= 4.767739D+00
MO Center= 1.2D+00, 4.9D-01, -5.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.012431 4 O px 72 0.866236 3 C s
96 0.824704 4 O pz 90 -0.799172 4 O px
95 -0.730523 4 O py 40 -0.681886 2 O px
92 -0.641944 4 O pz 68 0.618953 3 C s
98 -0.613703 4 O px 73 -0.592958 3 C px
Vector 123 Occ=0.000000D+00 E= 4.774671D+00
MO Center= 9.4D-01, 3.2D-01, -3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.969251 4 O py 96 0.858630 4 O pz
91 -0.769812 4 O py 92 -0.681958 4 O pz
37 -0.625709 2 O py 38 -0.554557 2 O pz
33 0.494169 2 O py 99 -0.462881 4 O py
34 0.437963 2 O pz 100 -0.410085 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.786057D+00
MO Center= -1.6D+00, -5.9D-02, 6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.127016 1 C py 9 0.999092 1 C pz
128 0.946579 6 H s 138 -0.946629 7 H s
142 0.853650 7 H py 133 0.821139 6 H pz
21 0.678993 1 C dyy 23 -0.679041 1 C dzz
19 -0.475388 1 C dxy 129 -0.440936 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830434D+00
MO Center= -1.5D+00, -4.5D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.257828 5 H s 39 1.208810 2 O s
22 -1.185960 1 C dyz 9 1.173129 1 C pz
68 1.143865 3 C s 8 -1.040039 1 C py
82 -0.808518 3 C dxx 64 -0.785460 3 C s
123 0.740218 5 H pz 28 -0.671813 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.859341D+00
MO Center= -1.5D-01, -2.6D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.936750 2 O s 10 1.793753 1 C s
68 1.618673 3 C s 72 1.073288 3 C s
36 -1.024608 2 O px 39 -1.000141 2 O s
32 0.810049 2 O px 97 0.807839 4 O s
38 -0.763065 2 O pz 69 -0.745624 3 C px
Vector 127 Occ=0.000000D+00 E= 5.726197D+00
MO Center= 5.5D-01, -9.4D-03, 1.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.967603 3 C px 67 -1.445080 3 C pz
36 1.354647 2 O px 68 1.354752 3 C s
66 1.280710 3 C py 64 -1.263001 3 C s
97 1.247506 4 O s 38 -1.017909 2 O pz
43 -1.014905 2 O s 94 0.907978 4 O px
Vector 128 Occ=0.000000D+00 E= 6.346144D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.125255 3 C s 97 -6.197426 4 O s
82 5.440978 3 C dxx 84 -5.098871 3 C dxz
39 -4.574548 2 O s 83 4.518906 3 C dxy
68 -3.935726 3 C s 87 3.733999 3 C dzz
85 3.340123 3 C dyy 86 -3.254000 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409055D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.925436 4 O dxy 107 0.819965 4 O dxz
108 -0.712299 4 O dyy 110 0.712352 4 O dzz
112 -0.459474 4 O dxy 113 -0.407074 4 O dxz
114 0.352433 4 O dyy 116 -0.352487 4 O dzz
48 -0.293019 2 O dxy 49 -0.259654 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420831D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518097 4 O dyz 10 0.821286 1 C s
115 -0.773471 4 O dyz 107 -0.693276 4 O dxz
106 0.614131 4 O dxy 39 -0.580242 2 O s
105 -0.408309 4 O dxx 43 -0.401395 2 O s
11 0.363925 1 C px 113 0.331381 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.575357D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.814647 2 O dyy 52 -0.814730 2 O dzz
106 -0.593252 4 O dxy 48 -0.585630 2 O dxy
107 -0.525525 4 O dxz 49 -0.518412 2 O dxz
56 -0.508353 2 O dyy 58 0.508254 2 O dzz
128 0.447589 6 H s 138 -0.447307 7 H s
Vector 132 Occ=0.000000D+00 E= 6.592102D+00
MO Center= 2.0D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.660344 2 O s 64 -2.038134 3 C s
82 -1.798201 3 C dxx 51 1.684957 2 O dyz
84 1.445365 3 C dxz 97 1.355688 4 O s
83 -1.281132 3 C dxy 57 -1.188656 2 O dyz
68 1.169876 3 C s 87 -1.102845 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.669653D+00
MO Center= 5.0D-01, -3.1D-02, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.186530 2 O dxy 49 1.051739 2 O dxz
54 -0.820693 2 O dxy 55 -0.727425 2 O dxz
106 -0.522628 4 O dxy 108 -0.476367 4 O dyy
110 0.476264 4 O dzz 107 -0.463242 4 O dxz
112 0.358345 4 O dxy 114 0.320246 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.830115D+00
MO Center= 1.2D+00, 4.0D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.747275 2 O s 105 0.892452 4 O dxx
43 0.863266 2 O s 109 0.847987 4 O dyz
97 -0.840954 4 O s 40 -0.763484 2 O px
111 -0.754000 4 O dxx 98 0.745017 4 O px
115 -0.654642 4 O dyz 86 -0.635302 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.959452D+00
MO Center= 8.6D-01, 2.0D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.107713 3 C dxy 84 0.981441 3 C dxz
106 -0.883631 4 O dxy 112 0.875092 4 O dxy
107 -0.782808 4 O dxz 113 0.775077 4 O dxz
85 0.722445 3 C dyy 87 -0.722150 3 C dzz
54 0.677862 2 O dxy 48 -0.665963 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.017905D+00
MO Center= 4.9D-01, -2.5D-02, 2.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.267209 4 O s 39 4.034236 2 O s
69 3.008854 3 C px 43 2.333397 2 O s
71 -2.172064 3 C pz 101 -2.172248 4 O s
40 1.932948 2 O px 70 1.925019 3 C py
65 1.808605 3 C px 55 -1.604928 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.099388D+00
MO Center= 8.5D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.439453 3 C s 97 2.333577 4 O s
64 1.250183 3 C s 79 -1.099343 3 C dyy
81 -1.049411 3 C dzz 82 -1.044476 3 C dxx
43 -1.021072 2 O s 85 -0.976496 3 C dyy
87 -0.921465 3 C dzz 76 -0.906298 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.136019D+00
MO Center= 1.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.020377 2 O s 68 1.216921 3 C s
47 -1.095481 2 O dxx 53 1.038738 2 O dxx
6 -1.015812 1 C s 86 0.921434 3 C dyz
87 -0.890451 3 C dzz 85 -0.778849 3 C dyy
58 -0.737195 2 O dzz 56 -0.684508 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.519765D+00
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.652662 1 C s 6 6.292672 1 C s
18 -3.167557 1 C dxx 21 -3.171298 1 C dyy
23 -3.170996 1 C dzz 27 -2.640852 1 C dyy
29 -2.646343 1 C dzz 24 -2.624534 1 C dxx
2 -1.798117 1 C s 68 -1.215144 3 C s
Vector 140 Occ=0.000000D+00 E= 8.677641D+00
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.872303 3 C s 64 4.272239 3 C s
82 -3.912189 3 C dxx 87 -3.590983 3 C dzz
85 -3.516314 3 C dyy 76 -3.093581 3 C dxx
81 -3.030025 3 C dzz 79 -3.013360 3 C dyy
43 -2.511950 2 O s 60 -1.696535 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742535D+01
MO Center= 1.1D+00, 3.3D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.405960 4 O s 97 5.157083 4 O s
35 4.664168 2 O s 108 -2.730403 4 O dyy
110 -2.728845 4 O dzz 105 -2.713412 4 O dxx
39 2.201932 2 O s 114 -2.176639 4 O dyy
116 -2.166871 4 O dzz 111 -2.141046 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754888D+01
MO Center= 4.8D-01, -5.4D-02, 6.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.257411 2 O s 97 -6.428858 4 O s
35 5.995956 2 O s 93 -3.990155 4 O s
50 -2.737652 2 O dyy 52 -2.738960 2 O dzz
47 -2.720202 2 O dxx 69 2.596417 3 C px
53 -2.480625 2 O dxx 56 -2.444100 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.469398D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.961893 1 C s 6 5.553044 1 C s
2 -4.488758 1 C s 24 -2.888201 1 C dxx
27 -2.793836 1 C dyy 29 -2.798652 1 C dzz
18 -2.742444 1 C dxx 21 -2.726005 1 C dyy
23 -2.725538 1 C dzz 1 2.531133 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514735D+01
MO Center= 7.6D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.438048 3 C s 64 5.006023 3 C s
60 -4.541841 3 C s 85 -3.389460 3 C dyy
87 -3.333240 3 C dzz 82 -3.171434 3 C dxx
43 -3.154123 2 O s 79 -2.775396 3 C dyy
81 -2.759307 3 C dzz 76 -2.690262 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.694236D+01
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.558033 4 O s 93 4.593168 4 O s
89 -3.751935 4 O s 35 2.998397 2 O s
88 2.340310 4 O s 31 -2.211652 2 O s
114 -2.107468 4 O dyy 116 -2.097925 4 O dzz
111 -2.072563 4 O dxx 105 -2.032373 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.763912D+01
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.578455 2 O s 97 -6.318765 4 O s
35 4.332648 2 O s 31 -3.800945 2 O s
69 2.778865 3 C px 53 -2.437923 2 O dxx
56 -2.385742 2 O dyy 58 -2.382141 2 O dzz
30 2.351105 2 O s 93 -2.326405 4 O s
center of mass
--------------
x = 0.27140854 y = 0.06975638 z = -0.07870053
moments of inertia (a.u.)
------------------
105.465979848453 -94.137051272575 106.207736954100
-94.137051272575 377.463346371222 46.362317880229
106.207736954100 46.362317880229 366.243670407951
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.098603 -1.907947 -1.907947 2.717290
1 0 1 0 -0.121877 -0.697020 -0.697020 1.272163
1 0 0 1 0.137471 0.786465 0.786465 -1.435459
2 2 0 0 -7.745219 -94.188637 -94.188637 180.632054
2 1 1 0 1.084222 -24.739358 -24.739358 50.562939
2 1 0 1 -1.223023 27.911444 27.911444 -57.045910
2 0 2 0 -14.172545 -20.620264 -20.620264 27.067983
2 0 1 1 -0.027394 11.879756 11.879756 -23.786906
2 0 0 2 -14.166072 -23.495105 -23.495105 32.824138
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081768 -0.544457 0.614183 -0.000038 -0.000066 0.000074
2 O -0.118538 -0.763962 0.862072 0.000366 0.000162 -0.000184
3 C 1.447307 0.325938 -0.367690 0.000226 0.000060 -0.000065
4 O 3.019104 1.285284 -1.450182 -0.000379 -0.000200 0.000224
5 H -3.685660 -1.839584 2.074916 -0.000106 0.000006 -0.000007
6 H -3.497307 -1.168336 -1.289905 -0.000034 0.000046 0.000003
7 H -3.497503 1.420618 1.005452 -0.000034 -0.000009 -0.000045
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.67 |
----------------------------------------
| WALL | 0.01 | 0.78 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -228.20576886 -1.0D-05 0.00048 0.00014 0.00222 0.00771 123.6
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 1.57783 0.00021
2 Stretch 1 5 1.08136 0.00002
3 Stretch 1 6 1.08287 -0.00001
4 Stretch 1 7 1.08287 -0.00001
5 Stretch 2 3 1.20113 -0.00026
6 Stretch 3 4 1.13035 -0.00048
7 Bend 1 2 3 127.24298 0.00008
8 Bend 2 1 5 100.81318 0.00010
9 Bend 2 1 6 104.87575 0.00002
10 Bend 2 1 7 104.87457 0.00002
11 Bend 4 2 1 129.06589 -0.00008
12 Bend 5 1 6 114.32449 -0.00002
13 Bend 5 1 7 114.32454 -0.00002
14 Bend 6 1 7 115.43153 -0.00005
15 Torsion 2 1 3 4 179.99798 -0.00000
16 Torsion 3 2 1 5 179.98723 -0.00000
17 Torsion 3 2 1 6 60.99926 -0.00002
18 Torsion 3 2 1 7 -61.02517 0.00002
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 125.0
Time prior to 1st pass: 125.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057691652 -3.39D+02 1.25D-05 4.92D-06 125.6
d= 0,ls=0.0,diis 2 -228.2057696132 -4.48D-07 6.53D-06 1.70D-06 126.3
Total DFT energy = -228.205769613195
One electron energy = -522.235562591463
Coulomb energy = 211.537520845296
Exchange-Corr. energy = -28.795892086354
Nuclear repulsion energy = 111.288164219325
Numeric. integr. density = 29.999999146779
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.951994D+01
MO Center= -6.3D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463218 2 O s
39 0.038252 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949192D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463403 4 O s
97 0.042301 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064877D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565016 3 C s 60 0.453158 3 C s
68 0.094850 3 C s 64 0.030802 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050583D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453484 1 C s
10 0.060325 1 C s 6 0.031717 1 C s
Vector 5 Occ=2.000000D+00 E=-1.454961D+00
MO Center= 4.8D-01, -1.8D-03, 2.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.412327 2 O s 64 0.305469 3 C s
93 0.255319 4 O s 39 0.180743 2 O s
68 0.154943 3 C s 31 -0.138186 2 O s
60 -0.118324 3 C s 97 0.096041 4 O s
30 -0.090122 2 O s 89 -0.088526 4 O s
Vector 6 Occ=2.000000D+00 E=-1.417150D+00
MO Center= 9.3D-01, 2.8D-01, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.419416 4 O s 35 -0.310415 2 O s
97 0.256980 4 O s 39 -0.203232 2 O s
89 -0.142933 4 O s 61 0.117238 3 C px
65 0.111223 3 C px 31 0.103065 2 O s
88 -0.092833 4 O s 94 -0.085712 4 O px
Vector 7 Occ=2.000000D+00 E=-1.027049D+00
MO Center= -9.2D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385246 1 C s 36 -0.223753 2 O px
64 -0.216197 3 C s 32 -0.152073 2 O px
2 -0.136793 1 C s 10 0.137385 1 C s
40 -0.118769 2 O px 97 0.091918 4 O s
1 -0.091086 1 C s 39 0.089107 2 O s
Vector 8 Occ=2.000000D+00 E=-8.524333D-01
MO Center= -7.0D-01, -2.0D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312929 3 C s 39 -0.284118 2 O s
6 0.266824 1 C s 35 -0.265470 2 O s
97 -0.183075 4 O s 38 -0.142822 2 O pz
93 -0.135415 4 O s 36 0.133768 2 O px
37 0.126573 2 O py 10 0.114827 1 C s
Vector 9 Occ=2.000000D+00 E=-8.020095D-01
MO Center= 4.0D-01, 1.7D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209083 2 O py 38 0.185306 2 O pz
66 0.180640 3 C py 41 0.164478 2 O py
67 0.160099 3 C pz 95 0.148488 4 O py
42 0.145771 2 O pz 33 0.140770 2 O py
96 0.131606 4 O pz 62 0.128547 3 C py
Vector 10 Occ=2.000000D+00 E=-8.005030D-01
MO Center= 1.9D-01, -5.0D-02, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.186144 2 O px 65 0.162034 3 C px
40 0.140926 2 O px 38 0.138950 2 O pz
94 0.139472 4 O px 6 0.133066 1 C s
67 0.124713 3 C pz 37 -0.123156 2 O py
32 0.122202 2 O px 61 0.112336 3 C px
Vector 11 Occ=2.000000D+00 E=-7.953961D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.346576 4 O s 93 0.320116 4 O s
94 0.235852 4 O px 64 -0.224254 3 C s
96 -0.175927 4 O pz 90 0.173466 4 O px
95 0.155922 4 O py 65 -0.141636 3 C px
92 -0.128535 4 O pz 98 0.124018 4 O px
Vector 12 Occ=2.000000D+00 E=-7.055417D-01
MO Center= -5.5D-01, 8.6D-02, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184225 1 C py 95 -0.178071 4 O py
9 0.163270 1 C pz 96 -0.157814 4 O pz
128 -0.156686 6 H s 138 0.156715 7 H s
4 0.131787 1 C py 99 -0.128393 4 O py
91 -0.120964 4 O py 5 0.116797 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.962784D-01
MO Center= -3.6D-01, -8.0D-02, 9.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.186413 5 H s 94 -0.166758 4 O px
9 0.160857 1 C pz 96 -0.149301 4 O pz
8 -0.142565 1 C py 117 0.135272 5 H s
95 0.132312 4 O py 98 -0.118661 4 O px
5 0.115855 1 C pz 90 -0.113307 4 O px
Vector 14 Occ=2.000000D+00 E=-6.545266D-01
MO Center= -4.8D-01, -1.7D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170754 2 O pz 118 0.165542 5 H s
9 0.160578 1 C pz 94 0.156138 4 O px
37 0.151294 2 O py 8 -0.142294 1 C py
39 -0.129116 2 O s 42 -0.129326 2 O pz
36 -0.123739 2 O px 98 0.119930 4 O px
Vector 15 Occ=2.000000D+00 E=-6.346120D-01
MO Center= -1.4D-01, 8.4D-03, -9.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.226276 2 O py 38 0.200512 2 O pz
95 -0.187559 4 O py 41 0.184682 2 O py
96 -0.166208 4 O pz 42 0.163659 2 O pz
33 0.153416 2 O py 99 -0.139413 4 O py
34 0.135948 2 O pz 128 0.135333 6 H s
Vector 16 Occ=0.000000D+00 E=-2.964089D-01
MO Center= 5.1D-02, 3.2D-02, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.317899 1 C px 69 0.315721 3 C px
7 0.272296 1 C px 39 -0.272581 2 O s
65 0.221238 3 C px 10 0.210946 1 C s
67 0.209083 3 C pz 71 0.208948 3 C pz
6 0.200946 1 C s 66 -0.185274 3 C py
Vector 17 Occ=0.000000D+00 E=-2.496019D-01
MO Center= -2.2D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.455412 2 O s 72 -0.396250 3 C s
68 -0.382622 3 C s 11 -0.297756 1 C px
97 0.260473 4 O s 35 0.226258 2 O s
15 -0.196616 1 C px 98 -0.172203 4 O px
120 -0.167854 5 H s 69 0.164897 3 C px
Vector 18 Occ=0.000000D+00 E=-2.467350D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458210 3 C py 71 0.405944 3 C pz
66 0.325237 3 C py 67 0.288160 3 C pz
99 -0.248919 4 O py 100 -0.220575 4 O pz
41 -0.218893 2 O py 95 -0.204771 4 O py
62 0.202042 3 C py 42 -0.193835 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.646754D-01
MO Center= -1.1D+00, -4.4D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.329204 1 C s 10 0.885024 1 C s
72 -0.843108 3 C s 130 -0.617518 6 H s
140 -0.617598 7 H s 11 0.361762 1 C px
43 -0.312140 2 O s 15 0.304033 1 C px
69 -0.298369 3 C px 39 -0.281778 2 O s
Vector 20 Occ=0.000000D+00 E=-1.423470D-01
MO Center= -5.7D-01, -3.6D-01, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.236993 3 C s 14 1.114141 1 C s
120 -0.724142 5 H s 10 0.706377 1 C s
68 0.696938 3 C s 130 -0.563054 6 H s
140 -0.563143 7 H s 15 -0.439630 1 C px
119 -0.438269 5 H s 129 -0.390603 6 H s
Vector 21 Occ=0.000000D+00 E=-1.215971D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.461164 6 H s 140 -1.460708 7 H s
74 -0.309477 3 C py 129 0.284181 6 H s
139 -0.283994 7 H s 16 0.274632 1 C py
75 -0.274598 3 C pz 17 0.243569 1 C pz
12 0.175256 1 C py 13 0.155463 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.188886D-01
MO Center= -9.0D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.414544 5 H s 130 -0.787454 6 H s
140 -0.788046 7 H s 68 0.450999 3 C s
75 0.436580 3 C pz 43 -0.417707 2 O s
74 -0.387192 3 C py 72 0.335208 3 C s
14 0.274737 1 C s 129 -0.213296 6 H s
Vector 23 Occ=0.000000D+00 E=-9.719473D-02
MO Center= -1.3D+00, -2.1D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.102951 5 H s 17 -1.697600 1 C pz
130 -1.590535 6 H s 140 -1.591390 7 H s
16 1.505540 1 C py 119 1.306362 5 H s
10 0.983628 1 C s 129 -0.791728 6 H s
139 -0.792158 7 H s 14 0.655056 1 C s
Vector 24 Occ=0.000000D+00 E=-8.186480D-02
MO Center= -9.3D-01, -1.9D-01, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.971114 6 H s 140 -2.970388 7 H s
16 1.670001 1 C py 17 1.481222 1 C pz
129 1.307471 6 H s 139 -1.307044 7 H s
74 0.573265 3 C py 75 0.508522 3 C pz
12 0.496983 1 C py 13 0.440827 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.693625D-02
MO Center= -7.7D-01, -4.3D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.660980 1 C py 17 1.470615 1 C pz
130 0.985918 6 H s 140 -0.987218 7 H s
129 0.914972 6 H s 139 -0.915519 7 H s
74 -0.868713 3 C py 75 -0.768065 3 C pz
12 0.286084 1 C py 13 0.253484 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.650139D-02
MO Center= -2.9D-01, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.991360 4 O s 15 -1.052122 1 C px
75 1.038029 3 C pz 17 -1.022628 1 C pz
74 -0.918273 3 C py 16 0.902617 1 C py
120 0.769959 5 H s 39 -0.764623 2 O s
73 -0.690994 3 C px 130 -0.586064 6 H s
Vector 27 Occ=0.000000D+00 E=-5.865430D-02
MO Center= -5.2D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.226530 2 O s 17 1.840830 1 C pz
68 -1.803686 3 C s 120 -1.689981 5 H s
16 -1.632468 1 C py 14 -1.556940 1 C s
15 -1.550788 1 C px 73 -1.375574 3 C px
72 1.133434 3 C s 46 -0.783479 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.385950D-02
MO Center= 4.0D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.112591 2 O s 73 1.994976 3 C px
101 -1.392662 4 O s 14 -1.182684 1 C s
130 1.046244 6 H s 140 1.046680 7 H s
72 -1.006451 3 C s 71 -0.550712 3 C pz
75 -0.545018 3 C pz 70 0.488037 3 C py
Vector 29 Occ=0.000000D+00 E=-2.372531D-02
MO Center= -1.4D+00, 9.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.280202 1 C s 72 -4.369764 3 C s
130 -2.705535 6 H s 140 -2.705427 7 H s
73 2.302429 3 C px 10 -1.779880 1 C s
15 1.544710 1 C px 68 -1.277383 3 C s
120 -0.964377 5 H s 44 0.800493 2 O px
Vector 30 Occ=0.000000D+00 E=-3.131737D-03
MO Center= -1.0D+00, -9.3D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.459788 3 C s 120 -4.430758 5 H s
15 -2.619025 1 C px 73 -1.956258 3 C px
17 1.506555 1 C pz 10 -1.361207 1 C s
16 -1.334810 1 C py 68 -1.072065 3 C s
119 1.018324 5 H s 101 -0.949764 4 O s
Vector 31 Occ=0.000000D+00 E= 5.748854D-03
MO Center= -2.1D+00, 4.5D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.117219 6 H s 140 -5.117514 7 H s
16 1.915261 1 C py 17 1.697358 1 C pz
129 -1.404695 6 H s 139 1.404403 7 H s
12 -0.962174 1 C py 13 -0.852928 1 C pz
128 -0.388095 6 H s 138 0.388127 7 H s
Vector 32 Occ=0.000000D+00 E= 1.306449D-02
MO Center= -1.7D+00, -7.6D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.412765 5 H s 72 3.727500 3 C s
14 -3.101701 1 C s 130 -2.851031 6 H s
140 -2.851291 7 H s 17 -1.721814 1 C pz
16 1.526786 1 C py 10 -1.405611 1 C s
15 -1.264936 1 C px 73 -1.123247 3 C px
Vector 33 Occ=0.000000D+00 E= 1.677444D-02
MO Center= -5.4D-01, -1.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.424933 1 C s 68 5.423302 3 C s
72 4.607736 3 C s 43 -3.936705 2 O s
10 2.478532 1 C s 130 -2.247144 6 H s
140 -2.246581 7 H s 15 -2.037167 1 C px
119 -1.912069 5 H s 120 -1.902995 5 H s
Vector 34 Occ=0.000000D+00 E= 5.029877D-02
MO Center= 3.1D-01, 8.7D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.928497 6 H s 140 -2.927452 7 H s
16 1.915181 1 C py 17 1.698534 1 C pz
45 -1.320573 2 O py 46 -1.170526 2 O pz
103 0.893344 4 O py 104 0.792436 4 O pz
12 0.303921 1 C py 13 0.269460 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.206469D-02
MO Center= 1.5D-01, 3.2D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.864519 1 C s 43 4.824225 2 O s
72 -3.854129 3 C s 101 -2.888679 4 O s
129 -2.627444 6 H s 139 -2.628171 7 H s
46 -2.212428 2 O pz 69 2.062667 3 C px
10 1.958146 1 C s 45 1.960698 2 O py
Vector 36 Occ=0.000000D+00 E= 8.891674D-02
MO Center= -5.9D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.670186 1 C s 72 -6.927364 3 C s
10 5.345065 1 C s 68 -4.303681 3 C s
43 -4.154082 2 O s 101 3.798083 4 O s
119 -3.303202 5 H s 15 2.980306 1 C px
129 -2.933002 6 H s 139 -2.932759 7 H s
Vector 37 Occ=0.000000D+00 E= 1.054390D-01
MO Center= 1.2D+00, -7.0D-01, 7.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.661354 3 C s 44 5.338251 2 O px
10 4.497356 1 C s 72 -4.272599 3 C s
14 2.689787 1 C s 43 2.169107 2 O s
75 -1.884277 3 C pz 74 1.671312 3 C py
11 1.207513 1 C px 15 1.198584 1 C px
Vector 38 Occ=0.000000D+00 E= 1.084453D-01
MO Center= -1.5D-01, -4.0D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.197135 1 C s 10 4.525415 1 C s
72 -4.418926 3 C s 43 -4.191117 2 O s
44 3.825239 2 O px 15 2.498064 1 C px
73 1.888431 3 C px 120 -1.551915 5 H s
11 1.251205 1 C px 6 -1.140188 1 C s
Vector 39 Occ=0.000000D+00 E= 1.094047D-01
MO Center= 8.0D-01, 7.3D-02, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.619099 6 H s 140 -2.618380 7 H s
74 1.985859 3 C py 75 1.762040 3 C pz
45 -1.691653 2 O py 46 -1.502013 2 O pz
103 -1.503811 4 O py 104 -1.335515 4 O pz
16 1.326437 1 C py 17 1.176784 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.347614D-01
MO Center= 9.6D-01, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.721448 4 O s 68 -5.874614 3 C s
72 -4.723573 3 C s 14 -3.161176 1 C s
43 2.518155 2 O s 10 -2.034659 1 C s
102 -1.647157 4 O px 75 1.426982 3 C pz
74 -1.264739 3 C py 69 -1.065442 3 C px
Vector 41 Occ=0.000000D+00 E= 1.429928D-01
MO Center= 1.4D+00, 1.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.040469 2 O s 72 -9.704010 3 C s
68 -7.127069 3 C s 73 6.696981 3 C px
14 4.244556 1 C s 15 2.652420 1 C px
102 -2.633314 4 O px 75 -1.714020 3 C pz
69 1.670231 3 C px 74 1.519012 3 C py
Vector 42 Occ=0.000000D+00 E= 2.042356D-01
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600112 6 H s 139 -1.599823 7 H s
128 -1.012797 6 H s 138 1.012646 7 H s
16 0.987481 1 C py 17 0.875648 1 C pz
12 -0.687653 1 C py 74 -0.623333 3 C py
13 -0.609789 1 C pz 75 -0.552275 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.255830D-01
MO Center= -1.7D+00, 8.4D-02, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.496651 3 C s 14 -2.903538 1 C s
17 2.619998 1 C pz 119 -2.587780 5 H s
120 -2.342789 5 H s 16 -2.324245 1 C py
72 2.250654 3 C s 39 -2.098762 2 O s
43 -1.864139 2 O s 129 1.668302 6 H s
Vector 44 Occ=0.000000D+00 E= 2.617422D-01
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.772028 6 H s 140 -1.770175 7 H s
16 1.668216 1 C py 17 1.480731 1 C pz
129 0.964636 6 H s 139 -0.963328 7 H s
45 -0.627542 2 O py 46 -0.557946 2 O pz
70 0.548294 3 C py 83 -0.516362 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.786102D-01
MO Center= -8.4D-01, 5.0D-02, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.927818 1 C s 43 -5.336600 2 O s
68 3.412195 3 C s 14 2.992373 1 C s
6 -2.913552 1 C s 72 2.920119 3 C s
11 2.608653 1 C px 129 -1.818717 6 H s
139 -1.819578 7 H s 27 -1.593081 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.240900D-01
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.068393 1 C s 68 -8.308390 3 C s
10 5.525534 1 C s 72 -3.378299 3 C s
69 3.258826 3 C px 129 -3.148362 6 H s
139 -3.147403 7 H s 44 2.914856 2 O px
120 -2.886622 5 H s 64 2.675096 3 C s
Vector 47 Occ=0.000000D+00 E= 3.352329D-01
MO Center= -2.1D+00, -1.5D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.046390 1 C s 6 -5.321848 1 C s
129 -3.142873 6 H s 139 -3.142050 7 H s
24 -3.070296 1 C dxx 29 -2.697483 1 C dzz
27 -2.673478 1 C dyy 72 -2.369916 3 C s
119 -2.052385 5 H s 15 1.573278 1 C px
Vector 48 Occ=0.000000D+00 E= 3.445594D-01
MO Center= -5.6D-01, 7.1D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.643813 6 H s 140 -2.638613 7 H s
12 -1.985144 1 C py 129 -1.917580 6 H s
139 1.919890 7 H s 13 -1.763763 1 C pz
16 1.301109 1 C py 17 1.155414 1 C pz
70 1.132879 3 C py 71 1.002604 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.492830D-01
MO Center= -1.9D+00, -6.1D-01, 6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.561514 1 C s 119 -4.908882 5 H s
43 -4.270429 2 O s 10 4.063395 1 C s
68 2.645310 3 C s 13 2.569959 1 C pz
130 -2.569277 6 H s 140 -2.575783 7 H s
120 2.364045 5 H s 12 -2.283508 1 C py
Vector 50 Occ=0.000000D+00 E= 3.663792D-01
MO Center= -6.4D-01, 1.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.268693 1 C py 129 2.165726 6 H s
139 -2.166149 7 H s 13 2.013383 1 C pz
130 -1.790790 6 H s 140 1.788741 7 H s
70 1.416839 3 C py 71 1.256129 3 C pz
128 0.826280 6 H s 138 -0.825537 7 H s
Vector 51 Occ=0.000000D+00 E= 3.936112D-01
MO Center= -2.4D-01, -2.6D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.426346 3 C s 14 7.084983 1 C s
43 -6.426033 2 O s 64 -5.163723 3 C s
101 -4.868349 4 O s 82 -2.947907 3 C dxx
87 -2.545654 3 C dzz 85 -2.488715 3 C dyy
120 -1.863253 5 H s 72 1.831285 3 C s
Vector 52 Occ=0.000000D+00 E= 4.255357D-01
MO Center= 5.9D-01, 3.8D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.234790 4 O s 68 -9.113428 3 C s
69 -6.421734 3 C px 43 -5.547264 2 O s
97 5.561637 4 O s 71 5.073785 3 C pz
14 4.853047 1 C s 70 -4.496594 3 C py
39 -3.502959 2 O s 102 -3.270757 4 O px
Vector 53 Occ=0.000000D+00 E= 4.426352D-01
MO Center= 5.4D-01, -4.1D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.160754 3 C s 43 -9.825283 2 O s
72 7.703806 3 C s 14 -6.369164 1 C s
64 -5.344367 3 C s 44 -5.098379 2 O px
71 2.776675 3 C pz 85 -2.746415 3 C dyy
87 -2.716578 3 C dzz 73 -2.494219 3 C px
Vector 54 Occ=0.000000D+00 E= 4.593143D-01
MO Center= -2.7D-01, -2.4D-02, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.035502 1 C py 45 -0.934931 2 O py
13 0.917471 1 C pz 46 -0.828620 2 O pz
83 0.646197 3 C dxy 129 0.619652 6 H s
139 -0.620122 7 H s 84 0.573070 3 C dxz
70 0.521316 3 C py 71 0.461357 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.027919D-01
MO Center= -7.1D-02, -2.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.796444 1 C s 43 -6.529729 2 O s
44 4.620665 2 O px 6 -4.285165 1 C s
11 3.513399 1 C px 27 -2.287705 1 C dyy
29 -2.266715 1 C dzz 24 -2.071771 1 C dxx
69 -1.316775 3 C px 39 -1.236907 2 O s
Vector 56 Occ=0.000000D+00 E= 5.395248D-01
MO Center= -2.8D-01, -1.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.345383 2 O s 69 5.184231 3 C px
39 4.822710 2 O s 101 -3.787834 4 O s
14 -3.424623 1 C s 68 -3.177580 3 C s
71 -2.987611 3 C pz 70 2.648126 3 C py
10 -1.336353 1 C s 97 -1.241222 4 O s
Vector 57 Occ=0.000000D+00 E= 5.915115D-01
MO Center= 6.3D-01, 2.2D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.553720 2 O s 68 -5.236312 3 C s
69 5.205160 3 C px 101 -4.546509 4 O s
71 -3.814207 3 C pz 97 -3.763067 4 O s
70 3.380372 3 C py 39 3.025801 2 O s
10 2.620978 1 C s 14 -2.247129 1 C s
Vector 58 Occ=0.000000D+00 E= 6.088602D-01
MO Center= -1.9D+00, -2.5D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740257 7 H pz 135 0.716571 6 H py
125 -0.517000 5 H py 126 -0.458290 5 H pz
136 -0.240670 6 H pz 145 -0.153093 7 H py
27 0.057933 1 C dyy 29 -0.057676 1 C dzz
83 -0.057923 3 C dxy 70 0.053003 3 C py
Vector 59 Occ=0.000000D+00 E= 6.580070D-01
MO Center= 1.2D-01, 4.2D-02, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.156363 3 C dxy 84 1.024189 3 C dxz
85 0.840307 3 C dyy 87 -0.839620 3 C dzz
128 -0.829820 6 H s 138 0.829316 7 H s
99 -0.671988 4 O py 25 0.650161 1 C dxy
100 -0.595952 4 O pz 26 0.576837 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.702532D-01
MO Center= 2.1D-01, -5.6D-02, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.055410 4 O s 64 -4.239283 3 C s
43 -3.923143 2 O s 82 -3.826737 3 C dxx
14 -3.486841 1 C s 101 2.903554 4 O s
69 -2.788346 3 C px 39 2.583906 2 O s
84 2.355586 3 C dxz 72 2.240791 3 C s
Vector 61 Occ=0.000000D+00 E= 7.495289D-01
MO Center= -7.6D-01, -1.4D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.405245 1 C py 13 1.245579 1 C pz
128 0.994886 6 H s 138 -0.994899 7 H s
45 -0.752857 2 O py 41 0.696260 2 O py
46 -0.667327 2 O pz 42 0.617311 2 O pz
99 -0.565499 4 O py 100 -0.501428 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.829290D-01
MO Center= -2.6D-01, -2.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.477639 2 O s 68 -7.250835 3 C s
97 -2.621787 4 O s 10 -2.543464 1 C s
14 -2.456561 1 C s 72 -2.341779 3 C s
101 1.868828 4 O s 69 1.723178 3 C px
64 1.206564 3 C s 13 -1.174810 1 C pz
Vector 63 Occ=0.000000D+00 E= 7.920250D-01
MO Center= -5.7D-02, -2.1D-02, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.938071 2 O s 97 4.673215 4 O s
68 -3.087405 3 C s 72 2.330273 3 C s
101 -2.214430 4 O s 35 -1.878819 2 O s
64 -1.772360 3 C s 10 -1.710515 1 C s
98 -1.679555 4 O px 84 1.354779 3 C dxz
Vector 64 Occ=0.000000D+00 E= 8.233476D-01
MO Center= 7.6D-01, 4.2D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.504360 4 O py 100 1.331834 4 O pz
103 -1.065208 4 O py 12 1.010025 1 C py
104 -0.943854 4 O pz 13 0.890309 1 C pz
25 0.681825 1 C dxy 41 -0.630196 2 O py
74 0.629401 3 C py 26 0.607914 1 C dxz
Vector 65 Occ=0.000000D+00 E= 8.240547D-01
MO Center= -7.4D-01, -1.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.143893 1 C s 72 -2.580594 3 C s
44 2.207558 2 O px 101 -2.184940 4 O s
118 1.945494 5 H s 40 -1.871397 2 O px
73 1.829415 3 C px 64 1.595017 3 C s
98 1.367428 4 O px 10 1.340265 1 C s
Vector 66 Occ=0.000000D+00 E= 8.537186D-01
MO Center= 9.9D-01, 3.9D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.086077 4 O s 43 3.048313 2 O s
98 2.894258 4 O px 64 2.359998 3 C s
73 2.167784 3 C px 69 1.714935 3 C px
97 -1.565631 4 O s 87 1.443858 3 C dzz
10 -1.408282 1 C s 39 -1.410127 2 O s
Vector 67 Occ=0.000000D+00 E= 8.600814D-01
MO Center= 5.9D-01, 4.0D-01, -4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.044808 4 O s 72 -2.757156 3 C s
39 2.353603 2 O s 10 -2.294266 1 C s
40 -2.110331 2 O px 68 -1.710541 3 C s
100 1.392095 4 O pz 99 -1.233925 4 O py
69 -1.171440 3 C px 11 -1.064444 1 C px
Vector 68 Occ=0.000000D+00 E= 8.731175D-01
MO Center= -7.2D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.813742 6 H s 138 -1.813245 7 H s
12 1.624398 1 C py 130 -1.574362 6 H s
140 1.574466 7 H s 13 1.439920 1 C pz
16 -1.184507 1 C py 17 -1.050644 1 C pz
27 0.907466 1 C dyy 29 -0.907909 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.886129D-01
MO Center= -1.2D-01, -8.7D-02, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.830362 3 C s 10 -4.024084 1 C s
14 -2.608884 1 C s 40 -2.297434 2 O px
39 -1.914875 2 O s 46 1.560709 2 O pz
43 -1.486350 2 O s 72 1.490582 3 C s
101 -1.434505 4 O s 11 -1.404788 1 C px
Vector 70 Occ=0.000000D+00 E= 9.098599D-01
MO Center= -5.1D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.160120 4 O s 68 6.610578 3 C s
43 -3.870865 2 O s 118 2.479098 5 H s
72 2.266673 3 C s 13 -2.140714 1 C pz
28 1.941705 1 C dyz 42 1.908773 2 O pz
12 1.898238 1 C py 41 -1.692223 2 O py
Vector 71 Occ=0.000000D+00 E= 9.529882D-01
MO Center= -2.5D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.558000 1 C dxy 41 -1.389040 2 O py
26 1.381309 1 C dxz 42 -1.231880 2 O pz
45 0.826333 2 O py 130 -0.799909 6 H s
140 0.800290 7 H s 46 0.732322 2 O pz
134 0.683716 6 H px 144 -0.683383 7 H px
Vector 72 Occ=0.000000D+00 E= 9.776000D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.774606 1 C s 14 6.494412 1 C s
11 4.624795 1 C px 97 -3.210850 4 O s
43 -3.182370 2 O s 40 2.273213 2 O px
44 2.036254 2 O px 119 -2.031419 5 H s
6 -1.910359 1 C s 69 1.770396 3 C px
Vector 73 Occ=0.000000D+00 E= 1.084455D+00
MO Center= -4.2D-01, -1.4D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.383191 3 C s 97 6.357332 4 O s
69 -4.576834 3 C px 39 -4.329949 2 O s
43 -4.249818 2 O s 64 -3.936610 3 C s
40 2.904585 2 O px 87 -2.633633 3 C dzz
85 -2.437489 3 C dyy 71 2.133744 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090815D+00
MO Center= -1.5D+00, -4.4D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.696229 1 C dyy 29 -1.694865 1 C dzz
125 1.307698 5 H py 126 1.160082 5 H pz
12 -1.142944 1 C py 129 -1.098515 6 H s
139 1.101898 7 H s 13 -1.008479 1 C pz
25 0.847078 1 C dxy 146 0.813086 7 H pz
Vector 75 Occ=0.000000D+00 E= 1.129857D+00
MO Center= -1.5D+00, -1.5D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.224371 4 O s 28 -3.745170 1 C dyz
43 -3.727787 2 O s 69 -3.503943 3 C px
71 2.584738 3 C pz 101 2.523705 4 O s
39 -2.472850 2 O s 70 -2.290932 3 C py
64 -1.397234 3 C s 146 1.277154 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.185758D+00
MO Center= 5.6D-01, 3.2D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.750460 3 C s 39 13.633639 2 O s
97 -10.528264 4 O s 101 -9.853874 4 O s
69 9.483789 3 C px 71 -7.098203 3 C pz
70 6.291218 3 C py 64 -5.532387 3 C s
87 -4.071044 3 C dzz 82 -4.026599 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189863D+00
MO Center= -1.8D+00, -3.1D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.427822 6 H s 138 -3.429351 7 H s
12 3.027362 1 C py 13 2.681092 1 C pz
129 2.288209 6 H s 139 -2.289075 7 H s
145 2.130648 7 H py 136 2.071165 6 H pz
8 1.658480 1 C py 130 -1.520262 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198703D+00
MO Center= -1.6D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.861538 1 C s 118 3.652091 5 H s
13 -2.414352 1 C pz 119 2.415050 5 H s
12 2.140459 1 C py 28 2.106042 1 C dyz
39 1.858553 2 O s 126 -1.833748 5 H pz
125 1.625861 5 H py 129 -1.594482 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240908D+00
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.333444 1 C s 68 9.112114 3 C s
6 -7.657831 1 C s 43 -7.413271 2 O s
27 -6.234777 1 C dyy 29 -6.200959 1 C dzz
24 -5.195806 1 C dxx 97 4.455940 4 O s
64 -3.352024 3 C s 82 -2.694853 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.262830D+00
MO Center= 7.2D-02, -7.0D-02, 7.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.180888 3 C s 43 -10.750995 2 O s
97 10.566178 4 O s 64 -8.428717 3 C s
69 -6.867185 3 C px 10 -6.764831 1 C s
82 -6.013552 3 C dxx 87 -5.862505 3 C dzz
85 -5.815871 3 C dyy 39 -5.764476 2 O s
Vector 81 Occ=0.000000D+00 E= 1.295575D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.824773 4 O dxy 113 0.730764 4 O dxz
25 -0.719642 1 C dxy 26 -0.637794 1 C dxz
114 -0.626184 4 O dyy 116 0.625840 4 O dzz
12 -0.609909 1 C py 128 -0.572454 6 H s
138 0.571719 7 H s 13 -0.540431 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.337396D+00
MO Center= 1.1D+00, 4.8D-01, -5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.712707 1 C s 68 -2.520506 3 C s
10 2.181590 1 C s 39 -2.155207 2 O s
115 -1.284208 4 O dyz 6 1.239617 1 C s
64 1.214035 3 C s 40 1.198687 2 O px
11 1.118820 1 C px 24 0.948250 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.357764D+00
MO Center= -1.6D+00, -2.7D-01, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.681366 1 C s 10 -5.099024 1 C s
27 4.711492 1 C dyy 29 4.681271 1 C dzz
14 3.982257 1 C s 128 -3.619083 6 H s
138 -3.619682 7 H s 11 -3.564232 1 C px
118 -3.383378 5 H s 145 2.404967 7 H py
Vector 84 Occ=0.000000D+00 E= 1.530781D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.247093 1 C dxy 26 1.104841 1 C dxz
12 0.804554 1 C py 41 -0.795774 2 O py
13 0.713580 1 C pz 54 0.715067 2 O dxy
56 -0.711829 2 O dyy 58 0.711812 2 O dzz
42 -0.705148 2 O pz 128 0.680627 6 H s
Vector 85 Occ=0.000000D+00 E= 1.548109D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.912786 3 C s 10 1.810895 1 C s
6 -1.666947 1 C s 64 -1.559466 3 C s
24 -1.548714 1 C dxx 57 -1.554945 2 O dyz
97 1.422351 4 O s 40 -1.380044 2 O px
43 -1.319621 2 O s 82 -1.318722 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.665812D+00
MO Center= 3.7D-01, -4.1D-02, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.216123 2 O dxy 55 1.077865 2 O dxz
25 0.969156 1 C dxy 26 0.858952 1 C dxz
128 -0.505880 6 H s 138 0.505616 7 H s
112 -0.496197 4 O dxy 114 -0.464493 4 O dyy
116 0.464501 4 O dzz 113 -0.439737 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.752441D+00
MO Center= -3.9D-02, -1.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.011647 2 O s 43 1.759435 2 O s
11 -1.473236 1 C px 40 -1.442876 2 O px
68 -1.349719 3 C s 24 -1.338401 1 C dxx
14 -1.273345 1 C s 6 -1.259943 1 C s
58 -0.837120 2 O dzz 35 -0.811846 2 O s
Vector 88 Occ=0.000000D+00 E= 2.053020D+00
MO Center= 4.5D-01, 5.3D-02, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.328997 4 O s 39 9.046401 2 O s
84 8.356376 3 C dxz 64 -7.829931 3 C s
82 -7.836792 3 C dxx 83 -7.406222 3 C dxy
86 4.813233 3 C dyz 87 -4.148674 3 C dzz
85 -3.566211 3 C dyy 98 -3.388801 4 O px
Vector 89 Occ=0.000000D+00 E= 2.111775D+00
MO Center= 6.9D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.338195 2 O s 86 4.433459 3 C dyz
64 -4.357463 3 C s 40 3.604524 2 O px
84 3.580670 3 C dxz 87 -3.420100 3 C dzz
83 -3.175262 3 C dxy 85 -2.884864 3 C dyy
97 2.840852 4 O s 98 -2.662256 4 O px
Vector 90 Occ=0.000000D+00 E= 2.121161D+00
MO Center= 8.6D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.728562 3 C dxy 84 2.421180 3 C dxz
85 1.731273 3 C dyy 87 -1.733868 3 C dzz
99 -1.537674 4 O py 41 1.450325 2 O py
100 -1.362870 4 O pz 42 1.284616 2 O pz
112 1.231479 4 O dxy 113 1.091384 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198806D+00
MO Center= 3.0D-01, -1.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.308367 2 O s 68 -5.791140 3 C s
43 3.182311 2 O s 69 2.533843 3 C px
40 1.903430 2 O px 71 -1.905260 3 C pz
42 -1.884825 2 O pz 70 1.688583 3 C py
41 1.670525 2 O py 55 -1.567493 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.321824D+00
MO Center= -1.4D+00, -5.2D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.538280 6 H s 138 -2.537526 7 H s
12 1.389459 1 C py 13 1.232654 1 C pz
127 -1.034880 6 H s 137 1.034602 7 H s
136 0.865618 6 H pz 145 0.866431 7 H py
8 0.674555 1 C py 16 -0.613477 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383915D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.080175 4 O s 39 -8.815523 2 O s
69 -7.117663 3 C px 43 -6.191839 2 O s
101 5.438355 4 O s 71 5.250039 3 C pz
70 -4.652955 3 C py 98 -3.352663 4 O px
65 -2.456287 3 C px 40 -2.307969 2 O px
Vector 94 Occ=0.000000D+00 E= 2.509474D+00
MO Center= -1.3D+00, -3.5D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.395455 4 O s 82 -3.747109 3 C dxx
118 3.670609 5 H s 64 -3.096539 3 C s
84 2.979135 3 C dxz 83 -2.640474 3 C dxy
39 1.942119 2 O s 14 -1.738009 1 C s
13 -1.696275 1 C pz 12 1.505278 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523719D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428597 3 C py 67 1.265218 3 C pz
128 -1.041892 6 H s 138 1.040012 7 H s
62 -0.911975 3 C py 70 -0.845840 3 C py
63 -0.807658 3 C pz 71 -0.749401 3 C pz
12 -0.739190 1 C py 13 -0.657329 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538179D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.167638 3 C px 97 -1.791408 4 O s
10 -1.686748 1 C s 39 1.602001 2 O s
67 -1.429177 3 C pz 66 1.265469 3 C py
101 -1.146212 4 O s 43 0.954124 2 O s
98 0.945977 4 O px 65 -0.915502 3 C px
Vector 97 Occ=0.000000D+00 E= 2.694498D+00
MO Center= -3.7D-01, -3.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.008190 2 O s 14 2.972632 1 C s
43 -2.569471 2 O s 58 -2.324232 2 O dzz
56 -2.297373 2 O dyy 53 -2.198977 2 O dxx
101 -1.622417 4 O s 10 1.363255 1 C s
35 -1.364854 2 O s 97 1.195276 4 O s
Vector 98 Occ=0.000000D+00 E= 2.757688D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.610354 1 C s 118 -3.946505 5 H s
128 -3.922233 6 H s 138 -3.922056 7 H s
14 -3.766160 1 C s 39 -2.982220 2 O s
27 2.551054 1 C dyy 29 2.543112 1 C dzz
24 2.307859 1 C dxx 145 1.458060 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821358D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.821521 4 O s 39 -3.092823 2 O s
111 -2.528598 4 O dxx 116 -2.427150 4 O dzz
114 -2.391325 4 O dyy 93 -1.767597 4 O s
65 1.731691 3 C px 101 -1.486955 4 O s
69 -1.454649 3 C px 67 -1.230741 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831395D+00
MO Center= 3.1D-01, 9.3D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.967012 3 C dxy 78 0.857406 3 C dxz
128 0.690827 6 H s 138 -0.689854 7 H s
79 -0.576991 3 C dyy 81 0.576911 3 C dzz
27 0.458374 1 C dyy 29 -0.458669 1 C dzz
85 0.351280 3 C dyy 87 -0.351122 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.879014D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.043977 6 H s 138 -2.044701 7 H s
25 -0.981153 1 C dxy 12 0.972999 1 C py
8 0.871754 1 C py 19 0.873310 1 C dxy
26 -0.869458 1 C dxz 13 0.862387 1 C pz
27 0.795989 1 C dyy 29 -0.795812 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.908289D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.578959 6 H s 138 2.578520 7 H s
6 -1.682992 1 C s 39 1.546798 2 O s
28 -1.445703 1 C dyz 27 -1.138089 1 C dyy
82 -1.038023 3 C dxx 29 -0.963819 1 C dzz
84 0.855917 3 C dxz 43 0.780024 2 O s
Vector 103 Occ=0.000000D+00 E= 2.945050D+00
MO Center= -5.1D-01, -8.6D-02, 9.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.563271 4 O s 118 -3.463086 5 H s
6 2.501632 1 C s 128 -2.190581 6 H s
138 -2.190903 7 H s 39 -1.727240 2 O s
29 1.565368 1 C dzz 27 1.438317 1 C dyy
10 1.282290 1 C s 69 -1.215366 3 C px
Vector 104 Occ=0.000000D+00 E= 3.036090D+00
MO Center= -2.0D-01, -6.3D-02, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.334157 1 C dyz 43 1.219674 2 O s
10 -1.135242 1 C s 6 1.050894 1 C s
128 -0.969036 6 H s 138 -0.968552 7 H s
7 -0.860265 1 C px 65 0.770906 3 C px
76 -0.762263 3 C dxx 27 0.707442 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068767D+00
MO Center= -3.9D-01, -1.5D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.967165 1 C dxy 26 0.857277 1 C dxz
19 -0.675775 1 C dxy 79 0.674291 3 C dyy
81 -0.673838 3 C dzz 20 -0.598954 1 C dxz
54 0.399879 2 O dxy 8 -0.394765 1 C py
12 0.375135 1 C py 21 -0.356659 1 C dyy
Vector 106 Occ=0.000000D+00 E= 3.096066D+00
MO Center= -9.7D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.832827 4 O s 10 4.560539 1 C s
40 3.115168 2 O px 69 2.780378 3 C px
11 2.554447 1 C px 6 -2.250090 1 C s
71 -1.952254 3 C pz 29 -1.797091 1 C dzz
27 -1.757358 1 C dyy 70 1.730235 3 C py
Vector 107 Occ=0.000000D+00 E= 3.161411D+00
MO Center= -1.5D-01, 4.7D-03, -5.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.044314 3 C dxy 78 0.925545 3 C dxz
27 -0.708352 1 C dyy 29 0.707785 1 C dzz
128 -0.518882 6 H s 138 0.519616 7 H s
19 0.506710 1 C dxy 25 -0.499237 1 C dxy
20 0.448486 1 C dxz 26 -0.441609 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.219667D+00
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.035591 4 O s 39 -4.780407 2 O s
69 -3.014257 3 C px 64 -1.662671 3 C s
71 1.654337 3 C pz 14 1.596194 1 C s
43 -1.500184 2 O s 70 -1.466400 3 C py
98 -1.388984 4 O px 26 1.274576 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.277719D+00
MO Center= -9.2D-01, -2.5D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.081697 4 O s 39 8.012107 2 O s
69 4.358957 3 C px 118 3.127519 5 H s
71 -3.091759 3 C pz 43 2.727512 2 O s
70 2.740142 3 C py 9 -2.090366 1 C pz
65 1.986779 3 C px 28 1.868733 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.308974D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.357210 6 H s 138 -3.357855 7 H s
8 2.673051 1 C py 9 2.369018 1 C pz
12 1.971878 1 C py 13 1.747806 1 C pz
145 1.582820 7 H py 136 1.545846 6 H pz
27 1.388106 1 C dyy 29 -1.388023 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.398535D+00
MO Center= 1.8D-02, -2.4D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.759140 2 O s 97 -7.537625 4 O s
69 4.599104 3 C px 71 -3.472421 3 C pz
68 3.373600 3 C s 101 -3.102641 4 O s
70 3.077471 3 C py 65 3.007877 3 C px
42 -2.349416 2 O pz 41 2.082202 2 O py
Vector 112 Occ=0.000000D+00 E= 3.472658D+00
MO Center= -8.2D-01, -1.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.945029 4 O s 68 -1.731661 3 C s
28 1.448098 1 C dyz 40 -1.447466 2 O px
14 1.432392 1 C s 39 -1.417107 2 O s
128 -1.338690 6 H s 138 -1.338051 7 H s
13 -1.193305 1 C pz 53 1.192482 2 O dxx
Vector 113 Occ=0.000000D+00 E= 3.552385D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728790 7 H pz 132 0.704937 6 H py
122 -0.531194 5 H py 146 -0.525771 7 H pz
135 -0.507534 6 H py 123 -0.470937 5 H pz
125 0.389746 5 H py 126 0.345448 5 H pz
133 -0.241891 6 H pz 136 0.182946 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.647272D+00
MO Center= -3.3D-01, -1.0D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.262815 2 O s 97 -2.445533 4 O s
84 2.410217 3 C dxz 83 -2.136158 3 C dxy
68 -1.698500 3 C s 69 1.589401 3 C px
86 1.494372 3 C dyz 28 -1.307859 1 C dyz
71 -1.239503 3 C pz 78 -1.146987 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.686126D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.770533 6 H px 141 -0.770383 7 H px
134 -0.617020 6 H px 144 0.616909 7 H px
25 -0.582092 1 C dxy 19 0.526503 1 C dxy
26 -0.516013 1 C dxz 12 -0.487298 1 C py
20 0.466800 1 C dxz 13 -0.431816 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.811436D+00
MO Center= -1.2D+00, -1.2D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.571597 2 O s 68 -3.705568 3 C s
84 2.019613 3 C dxz 43 2.002784 2 O s
69 1.833581 3 C px 83 -1.789832 3 C dxy
71 -1.274648 3 C pz 28 -1.209143 1 C dyz
82 -1.165035 3 C dxx 86 1.148460 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.835850D+00
MO Center= -1.9D+00, -5.3D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.770009 1 C py 125 -0.712991 5 H py
122 0.705184 5 H py 13 0.681872 1 C pz
126 -0.632197 5 H pz 123 0.625377 5 H pz
25 -0.537153 1 C dxy 19 0.516242 1 C dxy
129 0.499710 6 H s 139 -0.499773 7 H s
Vector 118 Occ=0.000000D+00 E= 3.841305D+00
MO Center= -1.8D+00, -1.9D-02, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.064054 1 C s 28 0.951377 1 C dyz
13 0.826653 1 C pz 97 0.822222 4 O s
143 0.785189 7 H pz 146 -0.780643 7 H pz
132 -0.771089 6 H py 135 0.751863 6 H py
12 -0.731880 1 C py 119 -0.575066 5 H s
Vector 119 Occ=0.000000D+00 E= 3.901162D+00
MO Center= -1.6D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.173788 3 C s 39 2.987191 2 O s
43 2.197873 2 O s 97 -1.519988 4 O s
10 -1.350053 1 C s 69 1.321785 3 C px
71 -1.189383 3 C pz 11 -1.094935 1 C px
70 1.054099 3 C py 84 0.912801 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.267324D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.998861 1 C s 14 2.007662 1 C s
27 1.674881 1 C dyy 29 1.659131 1 C dzz
118 -1.136083 5 H s 10 -1.092031 1 C s
128 -1.081804 6 H s 138 -1.081889 7 H s
39 -1.016569 2 O s 145 0.924536 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692462D+00
MO Center= 4.5D-01, -7.0D-02, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.004919 2 O py 38 0.890546 2 O pz
41 -0.815267 2 O py 33 -0.790824 2 O py
42 -0.722479 2 O pz 34 -0.700816 2 O pz
95 0.673542 4 O py 96 0.596905 4 O pz
91 -0.534841 4 O py 130 -0.500019 6 H s
Vector 122 Occ=0.000000D+00 E= 4.767627D+00
MO Center= 1.2D+00, 4.9D-01, -5.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.013520 4 O px 72 0.872265 3 C s
96 0.826558 4 O pz 90 -0.800090 4 O px
95 -0.732232 4 O py 40 -0.679538 2 O px
92 -0.643380 4 O pz 68 0.631907 3 C s
98 -0.615558 4 O px 73 -0.595790 3 C px
Vector 123 Occ=0.000000D+00 E= 4.774312D+00
MO Center= 9.4D-01, 3.2D-01, -3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.969283 4 O py 96 0.858744 4 O pz
91 -0.769887 4 O py 92 -0.682089 4 O pz
37 -0.627384 2 O py 38 -0.556057 2 O pz
33 0.495593 2 O py 99 -0.463028 4 O py
34 0.439242 2 O pz 100 -0.410180 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.786133D+00
MO Center= -1.6D+00, -5.9D-02, 6.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.128544 1 C py 9 1.000421 1 C pz
128 0.948381 6 H s 138 -0.948442 7 H s
142 0.854335 7 H py 133 0.821746 6 H pz
21 0.679343 1 C dyy 23 -0.679391 1 C dzz
19 -0.476083 1 C dxy 129 -0.441390 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830713D+00
MO Center= -1.5D+00, -4.5D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.255699 5 H s 39 1.194225 2 O s
22 -1.183710 1 C dyz 9 1.170785 1 C pz
68 1.157891 3 C s 8 -1.037925 1 C py
82 -0.810420 3 C dxx 64 -0.788902 3 C s
123 0.739500 5 H pz 28 -0.671361 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.859807D+00
MO Center= -1.7D-01, -2.6D-01, 3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.934862 2 O s 10 1.792372 1 C s
68 1.608700 3 C s 72 1.065901 3 C s
36 -1.024251 2 O px 39 -1.009747 2 O s
32 0.809743 2 O px 97 0.810903 4 O s
38 -0.762651 2 O pz 69 -0.750576 3 C px
Vector 127 Occ=0.000000D+00 E= 5.725413D+00
MO Center= 5.5D-01, -9.2D-03, 1.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.967816 3 C px 67 -1.443872 3 C pz
36 1.354558 2 O px 68 1.353641 3 C s
66 1.279661 3 C py 64 -1.259644 3 C s
97 1.245276 4 O s 38 -1.016928 2 O pz
43 -1.015339 2 O s 94 0.908552 4 O px
Vector 128 Occ=0.000000D+00 E= 6.346108D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.119693 3 C s 97 -6.191178 4 O s
82 5.440165 3 C dxx 84 -5.095877 3 C dxz
39 -4.570410 2 O s 83 4.516357 3 C dxy
68 -3.931535 3 C s 87 3.728478 3 C dzz
85 3.335320 3 C dyy 86 -3.248688 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.408864D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.924818 4 O dxy 107 0.819412 4 O dxz
108 -0.712891 4 O dyy 110 0.712965 4 O dzz
112 -0.459179 4 O dxy 113 -0.406812 4 O dxz
114 0.352741 4 O dyy 116 -0.352803 4 O dzz
48 -0.292448 2 O dxy 49 -0.259135 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420611D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518962 4 O dyz 10 0.820970 1 C s
115 -0.773883 4 O dyz 107 -0.693169 4 O dxz
106 0.613999 4 O dxy 39 -0.578990 2 O s
105 -0.407681 4 O dxx 43 -0.401387 2 O s
11 0.363828 1 C px 113 0.331332 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.575341D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.814944 2 O dyy 52 -0.815043 2 O dzz
106 -0.593671 4 O dxy 48 -0.584039 2 O dxy
107 -0.525825 4 O dxz 49 -0.516839 2 O dxz
56 -0.508475 2 O dyy 58 0.508428 2 O dzz
128 0.447431 6 H s 138 -0.447146 7 H s
Vector 132 Occ=0.000000D+00 E= 6.592176D+00
MO Center= 2.0D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.665798 2 O s 64 -2.045435 3 C s
82 -1.804687 3 C dxx 51 1.684988 2 O dyz
84 1.451577 3 C dxz 97 1.362246 4 O s
83 -1.286724 3 C dxy 57 -1.189032 2 O dyz
68 1.173089 3 C s 87 -1.106367 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.669715D+00
MO Center= 5.0D-01, -3.2D-02, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.187295 2 O dxy 49 1.052377 2 O dxz
54 -0.821116 2 O dxy 55 -0.727826 2 O dxz
106 -0.522795 4 O dxy 108 -0.476092 4 O dyy
110 0.476005 4 O dzz 107 -0.463392 4 O dxz
112 0.358656 4 O dxy 114 0.320219 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.829982D+00
MO Center= 1.2D+00, 4.0D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.739829 2 O s 105 0.892915 4 O dxx
43 0.862371 2 O s 97 -0.844472 4 O s
109 0.847578 4 O dyz 40 -0.765641 2 O px
111 -0.754853 4 O dxx 98 0.746526 4 O px
115 -0.654463 4 O dyz 86 -0.638225 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.959249D+00
MO Center= 8.6D-01, 2.0D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.107502 3 C dxy 84 0.981348 3 C dxz
106 -0.883951 4 O dxy 112 0.875307 4 O dxy
107 -0.783173 4 O dxz 113 0.775388 4 O dxz
85 0.721702 3 C dyy 87 -0.721386 3 C dzz
54 0.678175 2 O dxy 48 -0.666449 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.018272D+00
MO Center= 5.0D-01, -2.2D-02, 2.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.274769 4 O s 39 4.027554 2 O s
69 3.011211 3 C px 43 2.336990 2 O s
71 -2.171585 3 C pz 101 -2.169992 4 O s
40 1.930866 2 O px 70 1.924628 3 C py
65 1.807696 3 C px 55 -1.603500 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.098592D+00
MO Center= 8.4D-01, 2.0D-01, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.441284 3 C s 97 2.325009 4 O s
64 1.240835 3 C s 79 -1.099204 3 C dyy
81 -1.049459 3 C dzz 82 -1.049293 3 C dxx
43 -1.014421 2 O s 85 -0.980528 3 C dyy
87 -0.926274 3 C dzz 76 -0.906011 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.136263D+00
MO Center= 1.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.028069 2 O s 68 1.214037 3 C s
47 -1.095988 2 O dxx 53 1.040373 2 O dxx
6 -1.017344 1 C s 86 0.921646 3 C dyz
87 -0.889219 3 C dzz 85 -0.777573 3 C dyy
58 -0.737149 2 O dzz 56 -0.684562 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.519892D+00
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.652862 1 C s 6 6.292700 1 C s
18 -3.167592 1 C dxx 21 -3.171301 1 C dyy
23 -3.171000 1 C dzz 27 -2.640847 1 C dyy
29 -2.646328 1 C dzz 24 -2.624541 1 C dxx
2 -1.798119 1 C s 68 -1.213930 3 C s
Vector 140 Occ=0.000000D+00 E= 8.677098D+00
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.871178 3 C s 64 4.274460 3 C s
82 -3.911834 3 C dxx 87 -3.589854 3 C dzz
85 -3.515371 3 C dyy 76 -3.093754 3 C dxx
81 -3.030147 3 C dzz 79 -3.013545 3 C dyy
43 -2.511706 2 O s 60 -1.696691 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742520D+01
MO Center= 1.1D+00, 3.3D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.413818 4 O s 97 5.169044 4 O s
35 4.652031 2 O s 108 -2.734178 4 O dyy
110 -2.732632 4 O dzz 105 -2.717202 4 O dxx
39 2.187434 2 O s 114 -2.180279 4 O dyy
116 -2.170521 4 O dzz 111 -2.144487 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754865D+01
MO Center= 4.8D-01, -5.6D-02, 6.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.259333 2 O s 97 -6.415675 4 O s
35 6.005587 2 O s 93 -3.977656 4 O s
50 -2.741466 2 O dyy 52 -2.742766 2 O dzz
47 -2.723923 2 O dxx 69 2.594497 3 C px
53 -2.483598 2 O dxx 56 -2.446777 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.469462D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.961766 1 C s 6 5.553222 1 C s
2 -4.488699 1 C s 24 -2.887789 1 C dxx
27 -2.793761 1 C dyy 29 -2.798577 1 C dzz
18 -2.742362 1 C dxx 21 -2.726005 1 C dyy
23 -2.725535 1 C dzz 1 2.531079 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514703D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.437264 3 C s 64 5.005226 3 C s
60 -4.541706 3 C s 85 -3.389661 3 C dyy
87 -3.333516 3 C dzz 82 -3.171338 3 C dxx
43 -3.154630 2 O s 79 -2.775389 3 C dyy
81 -2.759324 3 C dzz 76 -2.690099 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.694123D+01
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.564462 4 O s 93 4.595866 4 O s
89 -3.754669 4 O s 35 2.992773 2 O s
88 2.342033 4 O s 31 -2.206872 2 O s
114 -2.109360 4 O dyy 116 -2.099837 4 O dzz
111 -2.074373 4 O dxx 105 -2.033845 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.763909D+01
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.577233 2 O s 97 -6.308543 4 O s
35 4.336859 2 O s 31 -3.803752 2 O s
69 2.776825 3 C px 53 -2.439466 2 O dxx
56 -2.386951 2 O dyy 58 -2.383381 2 O dzz
30 2.352847 2 O s 93 -2.320930 4 O s
center of mass
--------------
x = 0.27122591 y = 0.06978139 z = -0.07872913
moments of inertia (a.u.)
------------------
105.413166637772 -94.138778998669 106.208701324172
-94.138778998669 377.489303492971 46.334812747316
106.208701324172 46.334812747316 366.277617619302
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.098769 -1.905547 -1.905547 2.712326
1 0 1 0 -0.122405 -0.697605 -0.697605 1.272805
1 0 0 1 0.138049 0.787120 0.787120 -1.436190
2 2 0 0 -7.755103 -94.204603 -94.204603 180.654103
2 1 1 0 1.082095 -24.740322 -24.740322 50.562739
2 1 0 1 -1.220660 27.912270 27.912270 -57.045200
2 0 2 0 -14.172610 -20.614965 -20.614965 27.057320
2 0 1 1 -0.027059 11.872972 11.872972 -23.773002
2 0 0 2 -14.166198 -23.487824 -23.487824 32.809449
Line search:
step= 1.00 grad=-6.8D-07 hess=-7.3D-08 energy= -228.205770 mode=accept
new step= 1.00 predicted energy= -228.205770
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 9
--------
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 -1.63079323 -0.28801719 0.32490283
2 O 8.0000 -0.06330509 -0.40414679 0.45604179
3 C 6.0000 0.76559992 0.17256985 -0.19468965
4 O 8.0000 1.59803875 0.67993300 -0.76715059
5 H 1.0000 -1.94966871 -0.97348720 1.09802879
6 H 1.0000 -1.85082010 -0.61837745 -0.68261095
7 H 1.0000 -1.85091961 0.75179836 0.53217423
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.2881642193
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7123256382 1.2728048797 -1.4361903124
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 128.3
Time prior to 1st pass: 128.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057694662 -3.39D+02 1.33D-05 3.40D-06 129.0
d= 0,ls=0.0,diis 2 -228.2057677380 1.73D-06 9.61D-06 2.27D-05 129.6
d= 0,ls=0.0,diis 3 -228.2057697724 -2.03D-06 4.59D-07 2.94D-08 130.2
d= 0,ls=0.0,diis 4 -228.2057697753 -2.90D-09 7.85D-08 8.08D-10 130.9
Total DFT energy = -228.205769775284
One electron energy = -522.235094526910
Coulomb energy = 211.537058941164
Exchange-Corr. energy = -28.795898408863
Nuclear repulsion energy = 111.288164219325
Numeric. integr. density = 29.999999147051
Total iterative time = 2.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952018D+01
MO Center= -6.3D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463218 2 O s
39 0.038249 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949164D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463403 4 O s
97 0.042304 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064876D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565016 3 C s 60 0.453159 3 C s
68 0.094850 3 C s 64 0.030802 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050593D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453484 1 C s
10 0.060322 1 C s 6 0.031716 1 C s
Vector 5 Occ=2.000000D+00 E=-1.454996D+00
MO Center= 4.8D-01, -3.7D-03, 4.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.413184 2 O s 64 0.305267 3 C s
93 0.254181 4 O s 39 0.181297 2 O s
68 0.154734 3 C s 31 -0.138468 2 O s
60 -0.118226 3 C s 97 0.095346 4 O s
30 -0.090303 2 O s 89 -0.088141 4 O s
Vector 6 Occ=2.000000D+00 E=-1.417105D+00
MO Center= 9.3D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.420054 4 O s 35 -0.309345 2 O s
97 0.257215 4 O s 39 -0.202759 2 O s
89 -0.143160 4 O s 61 0.117213 3 C px
65 0.111190 3 C px 31 0.102703 2 O s
88 -0.092983 4 O s 94 -0.085843 4 O px
Vector 7 Occ=2.000000D+00 E=-1.027128D+00
MO Center= -9.2D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385212 1 C s 36 -0.223806 2 O px
64 -0.216198 3 C s 32 -0.152110 2 O px
2 -0.136780 1 C s 10 0.137359 1 C s
40 -0.118792 2 O px 97 0.091918 4 O s
1 -0.091076 1 C s 39 0.089120 2 O s
Vector 8 Occ=2.000000D+00 E=-8.525007D-01
MO Center= -7.0D-01, -2.1D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312671 3 C s 39 -0.284105 2 O s
6 0.266948 1 C s 35 -0.265497 2 O s
97 -0.182720 4 O s 38 -0.142917 2 O pz
93 -0.135086 4 O s 36 0.133806 2 O px
37 0.126658 2 O py 10 0.114863 1 C s
Vector 9 Occ=2.000000D+00 E=-8.020348D-01
MO Center= 4.0D-01, 1.7D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209244 2 O py 38 0.185448 2 O pz
66 0.180582 3 C py 41 0.164589 2 O py
67 0.160047 3 C pz 95 0.148284 4 O py
42 0.145870 2 O pz 33 0.140880 2 O py
96 0.131426 4 O pz 62 0.128506 3 C py
Vector 10 Occ=2.000000D+00 E=-8.005268D-01
MO Center= 1.9D-01, -5.1D-02, 5.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.186196 2 O px 65 0.162140 3 C px
40 0.140947 2 O px 38 0.139150 2 O pz
94 0.139022 4 O px 6 0.133043 1 C s
67 0.124569 3 C pz 37 -0.123334 2 O py
32 0.122238 2 O px 61 0.112423 3 C px
Vector 11 Occ=2.000000D+00 E=-7.952868D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.346821 4 O s 93 0.320281 4 O s
94 0.236071 4 O px 64 -0.224663 3 C s
96 -0.175801 4 O pz 90 0.173620 4 O px
95 0.155811 4 O py 65 -0.141378 3 C px
92 -0.128454 4 O pz 98 0.124160 4 O px
Vector 12 Occ=2.000000D+00 E=-7.055388D-01
MO Center= -5.5D-01, 8.6D-02, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184263 1 C py 95 -0.178038 4 O py
9 0.163303 1 C pz 96 -0.157784 4 O pz
128 -0.156724 6 H s 138 0.156754 7 H s
4 0.131817 1 C py 99 -0.128379 4 O py
91 -0.120939 4 O py 5 0.116824 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.962709D-01
MO Center= -3.6D-01, -8.0D-02, 9.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.186504 5 H s 94 -0.166666 4 O px
9 0.160973 1 C pz 96 -0.149266 4 O pz
8 -0.142668 1 C py 117 0.135327 5 H s
95 0.132281 4 O py 98 -0.118598 4 O px
5 0.115940 1 C pz 90 -0.113243 4 O px
Vector 14 Occ=2.000000D+00 E=-6.545592D-01
MO Center= -4.8D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170758 2 O pz 118 0.165405 5 H s
9 0.160470 1 C pz 94 0.156305 4 O px
37 0.151297 2 O py 8 -0.142198 1 C py
39 -0.129069 2 O s 42 -0.129331 2 O pz
36 -0.123778 2 O px 98 0.120053 4 O px
Vector 15 Occ=2.000000D+00 E=-6.346350D-01
MO Center= -1.3D-01, 8.8D-03, -9.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.226260 2 O py 38 0.200499 2 O pz
95 -0.187681 4 O py 41 0.184661 2 O py
96 -0.166316 4 O pz 42 0.163640 2 O pz
33 0.153407 2 O py 99 -0.139509 4 O py
34 0.135940 2 O pz 128 0.135263 6 H s
Vector 16 Occ=0.000000D+00 E=-2.964129D-01
MO Center= 5.0D-02, 3.1D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.318110 1 C px 69 0.315565 3 C px
7 0.272436 1 C px 39 -0.272775 2 O s
65 0.221116 3 C px 10 0.211068 1 C s
67 0.209012 3 C pz 71 0.208840 3 C pz
6 0.201005 1 C s 66 -0.185211 3 C py
Vector 17 Occ=0.000000D+00 E=-2.496172D-01
MO Center= -2.2D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.455357 2 O s 72 -0.396102 3 C s
68 -0.382579 3 C s 11 -0.297677 1 C px
97 0.260356 4 O s 35 0.226223 2 O s
15 -0.196573 1 C px 98 -0.172306 4 O px
120 -0.167888 5 H s 69 0.165155 3 C px
Vector 18 Occ=0.000000D+00 E=-2.467218D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458206 3 C py 71 0.405941 3 C pz
66 0.325222 3 C py 67 0.288147 3 C pz
99 -0.248948 4 O py 100 -0.220601 4 O pz
41 -0.218861 2 O py 95 -0.204795 4 O py
62 0.202032 3 C py 42 -0.193808 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.646975D-01
MO Center= -1.1D+00, -4.4D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.328658 1 C s 10 0.884903 1 C s
72 -0.843227 3 C s 130 -0.617283 6 H s
140 -0.617365 7 H s 11 0.361742 1 C px
43 -0.312083 2 O s 15 0.303894 1 C px
69 -0.298414 3 C px 39 -0.281631 2 O s
Vector 20 Occ=0.000000D+00 E=-1.423621D-01
MO Center= -5.7D-01, -3.6D-01, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.236858 3 C s 14 1.114057 1 C s
120 -0.724147 5 H s 10 0.706564 1 C s
68 0.696874 3 C s 130 -0.563071 6 H s
140 -0.563160 7 H s 15 -0.439470 1 C px
119 -0.438260 5 H s 129 -0.390616 6 H s
Vector 21 Occ=0.000000D+00 E=-1.216057D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.461009 6 H s 140 -1.460556 7 H s
74 -0.309362 3 C py 129 0.284253 6 H s
139 -0.284066 7 H s 16 0.274514 1 C py
75 -0.274496 3 C pz 17 0.243463 1 C pz
12 0.175304 1 C py 13 0.155504 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.189015D-01
MO Center= -9.1D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.414982 5 H s 130 -0.787873 6 H s
140 -0.788465 7 H s 68 0.451377 3 C s
75 0.436387 3 C pz 43 -0.418066 2 O s
74 -0.387021 3 C py 72 0.335248 3 C s
14 0.275198 1 C s 129 -0.213607 6 H s
Vector 23 Occ=0.000000D+00 E=-9.720814D-02
MO Center= -1.3D+00, -2.1D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.102284 5 H s 17 -1.697562 1 C pz
130 -1.590083 6 H s 140 -1.590933 7 H s
16 1.505505 1 C py 119 1.306560 5 H s
10 0.983383 1 C s 129 -0.791661 6 H s
139 -0.792089 7 H s 14 0.654515 1 C s
Vector 24 Occ=0.000000D+00 E=-8.188006D-02
MO Center= -9.3D-01, -1.9D-01, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.971039 6 H s 140 -2.970315 7 H s
16 1.670664 1 C py 17 1.481810 1 C pz
129 1.307978 6 H s 139 -1.307551 7 H s
74 0.572731 3 C py 75 0.508047 3 C pz
12 0.497139 1 C py 13 0.440965 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.694161D-02
MO Center= -7.7D-01, -4.3D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.659996 1 C py 17 1.469768 1 C pz
130 0.984238 6 H s 140 -0.985522 7 H s
129 0.914229 6 H s 139 -0.914766 7 H s
74 -0.869143 3 C py 75 -0.768472 3 C pz
12 0.285850 1 C py 13 0.253280 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.649900D-02
MO Center= -3.0D-01, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.990434 4 O s 15 -1.052478 1 C px
75 1.037819 3 C pz 17 -1.022114 1 C pz
74 -0.918105 3 C py 16 0.902203 1 C py
120 0.769592 5 H s 39 -0.764540 2 O s
73 -0.689800 3 C px 130 -0.585204 6 H s
Vector 27 Occ=0.000000D+00 E=-5.866091D-02
MO Center= -5.2D-01, -2.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.228873 2 O s 17 1.840900 1 C pz
68 -1.804145 3 C s 120 -1.689651 5 H s
16 -1.632533 1 C py 14 -1.557397 1 C s
15 -1.550813 1 C px 73 -1.373237 3 C px
72 1.131885 3 C s 46 -0.783920 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.386561D-02
MO Center= 4.1D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.109754 2 O s 73 1.996261 3 C px
101 -1.394705 4 O s 14 -1.182936 1 C s
130 1.046507 6 H s 140 1.046940 7 H s
72 -1.005059 3 C s 71 -0.550628 3 C pz
75 -0.545047 3 C pz 70 0.487963 3 C py
Vector 29 Occ=0.000000D+00 E=-2.373167D-02
MO Center= -1.4D+00, 9.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.279273 1 C s 72 -4.369562 3 C s
130 -2.705244 6 H s 140 -2.705139 7 H s
73 2.302999 3 C px 10 -1.779802 1 C s
15 1.544504 1 C px 68 -1.277051 3 C s
120 -0.964331 5 H s 44 0.800303 2 O px
Vector 30 Occ=0.000000D+00 E=-3.145955D-03
MO Center= -1.0D+00, -9.3D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.458988 3 C s 120 -4.431618 5 H s
15 -2.618674 1 C px 73 -1.956312 3 C px
17 1.506793 1 C pz 10 -1.360773 1 C s
16 -1.335020 1 C py 68 -1.072045 3 C s
119 1.018390 5 H s 101 -0.949617 4 O s
Vector 31 Occ=0.000000D+00 E= 5.735583D-03
MO Center= -2.1D+00, 4.5D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.117448 6 H s 140 -5.117747 7 H s
16 1.915428 1 C py 17 1.697504 1 C pz
129 -1.404456 6 H s 139 1.404166 7 H s
12 -0.962046 1 C py 13 -0.852813 1 C pz
128 -0.388078 6 H s 138 0.388110 7 H s
Vector 32 Occ=0.000000D+00 E= 1.305068D-02
MO Center= -1.7D+00, -7.6D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.412213 5 H s 72 3.728278 3 C s
14 -3.101110 1 C s 130 -2.851227 6 H s
140 -2.851479 7 H s 17 -1.721728 1 C pz
16 1.526707 1 C py 10 -1.405419 1 C s
15 -1.265167 1 C px 73 -1.123728 3 C px
Vector 33 Occ=0.000000D+00 E= 1.676789D-02
MO Center= -5.4D-01, -1.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.425184 1 C s 68 5.422768 3 C s
72 4.608145 3 C s 43 -3.936472 2 O s
10 2.478582 1 C s 130 -2.247313 6 H s
140 -2.246749 7 H s 15 -2.037339 1 C px
119 -1.912256 5 H s 120 -1.903175 5 H s
Vector 34 Occ=0.000000D+00 E= 5.029879D-02
MO Center= 3.1D-01, 8.7D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.929322 6 H s 140 -2.928275 7 H s
16 1.915563 1 C py 17 1.698874 1 C pz
45 -1.321185 2 O py 46 -1.171067 2 O pz
103 0.892798 4 O py 104 0.791952 4 O pz
12 0.304137 1 C py 13 0.269652 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.205923D-02
MO Center= 1.5D-01, 3.2D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.890334 1 C s 43 4.820306 2 O s
72 -3.866022 3 C s 101 -2.883231 4 O s
129 -2.631238 6 H s 139 -2.631966 7 H s
46 -2.212340 2 O pz 69 2.061120 3 C px
10 1.965377 1 C s 45 1.960620 2 O py
Vector 36 Occ=0.000000D+00 E= 8.891194D-02
MO Center= -5.8D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.659230 1 C s 72 -6.921672 3 C s
10 5.342450 1 C s 68 -4.300288 3 C s
43 -4.162703 2 O s 101 3.801605 4 O s
119 -3.301121 5 H s 15 2.978701 1 C px
129 -2.929490 6 H s 139 -2.929247 7 H s
Vector 37 Occ=0.000000D+00 E= 1.054274D-01
MO Center= 1.2D+00, -7.0D-01, 7.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.667062 3 C s 44 5.348886 2 O px
10 4.509402 1 C s 72 -4.288858 3 C s
14 2.709843 1 C s 43 2.159967 2 O s
75 -1.883974 3 C pz 74 1.671031 3 C py
11 1.210789 1 C px 15 1.206690 1 C px
Vector 38 Occ=0.000000D+00 E= 1.084350D-01
MO Center= -1.4D-01, -4.0D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.184465 1 C s 10 4.513091 1 C s
72 -4.399914 3 C s 43 -4.201399 2 O s
44 3.810175 2 O px 15 2.492763 1 C px
73 1.885147 3 C px 120 -1.552083 5 H s
11 1.248149 1 C px 6 -1.137300 1 C s
Vector 39 Occ=0.000000D+00 E= 1.094042D-01
MO Center= 8.0D-01, 7.4D-02, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.618307 6 H s 140 -2.617610 7 H s
74 1.985835 3 C py 75 1.762005 3 C pz
45 -1.691137 2 O py 46 -1.501522 2 O pz
103 -1.504139 4 O py 104 -1.335776 4 O pz
16 1.325987 1 C py 17 1.176370 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.347791D-01
MO Center= 9.6D-01, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.720541 4 O s 68 -5.882788 3 C s
72 -4.736551 3 C s 14 -3.153512 1 C s
43 2.528214 2 O s 10 -2.033687 1 C s
102 -1.650875 4 O px 75 1.424892 3 C pz
74 -1.262885 3 C py 69 -1.063840 3 C px
Vector 41 Occ=0.000000D+00 E= 1.429969D-01
MO Center= 1.4D+00, 1.6D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.033441 2 O s 72 -9.698526 3 C s
68 -7.118767 3 C s 73 6.697984 3 C px
14 4.250560 1 C s 15 2.652882 1 C px
102 -2.632285 4 O px 75 -1.715212 3 C pz
69 1.670728 3 C px 74 1.520069 3 C py
Vector 42 Occ=0.000000D+00 E= 2.042149D-01
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600136 6 H s 139 -1.599849 7 H s
128 -1.012769 6 H s 138 1.012618 7 H s
16 0.987411 1 C py 17 0.875586 1 C pz
12 -0.687661 1 C py 74 -0.623508 3 C py
13 -0.609796 1 C pz 75 -0.552430 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.255676D-01
MO Center= -1.7D+00, 8.4D-02, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.496610 3 C s 14 -2.903069 1 C s
17 2.620046 1 C pz 119 -2.587920 5 H s
120 -2.342884 5 H s 16 -2.324287 1 C py
72 2.250874 3 C s 39 -2.098715 2 O s
43 -1.864237 2 O s 129 1.668263 6 H s
Vector 44 Occ=0.000000D+00 E= 2.617233D-01
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.772132 6 H s 140 -1.770278 7 H s
16 1.668263 1 C py 17 1.480772 1 C pz
129 0.964566 6 H s 139 -0.963258 7 H s
45 -0.627548 2 O py 46 -0.557951 2 O pz
70 0.548227 3 C py 83 -0.516329 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.785921D-01
MO Center= -8.4D-01, 5.0D-02, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.928923 1 C s 43 -5.337479 2 O s
68 3.412176 3 C s 14 2.994359 1 C s
6 -2.913767 1 C s 72 2.920298 3 C s
11 2.609034 1 C px 129 -1.819117 6 H s
139 -1.819979 7 H s 27 -1.593182 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.240706D-01
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.068479 1 C s 68 -8.309630 3 C s
10 5.521661 1 C s 72 -3.378790 3 C s
69 3.258959 3 C px 129 -3.147659 6 H s
139 -3.146700 7 H s 44 2.915408 2 O px
120 -2.886920 5 H s 64 2.675356 3 C s
Vector 47 Occ=0.000000D+00 E= 3.352153D-01
MO Center= -2.1D+00, -1.5D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.047899 1 C s 6 -5.322234 1 C s
129 -3.143554 6 H s 139 -3.142733 7 H s
24 -3.070459 1 C dxx 29 -2.697666 1 C dzz
27 -2.673659 1 C dyy 72 -2.370765 3 C s
119 -2.052959 5 H s 15 1.573487 1 C px
Vector 48 Occ=0.000000D+00 E= 3.445437D-01
MO Center= -5.6D-01, 7.1D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.644779 6 H s 140 -2.639574 7 H s
12 -1.986413 1 C py 129 -1.918819 6 H s
139 1.921126 7 H s 13 -1.764893 1 C pz
16 1.301403 1 C py 17 1.155677 1 C pz
70 1.132097 3 C py 71 1.001909 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.492580D-01
MO Center= -1.9D+00, -6.1D-01, 6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.562345 1 C s 119 -4.908844 5 H s
43 -4.269289 2 O s 10 4.062907 1 C s
68 2.643984 3 C s 13 2.570004 1 C pz
130 -2.569457 6 H s 140 -2.575969 7 H s
120 2.364034 5 H s 12 -2.283551 1 C py
Vector 50 Occ=0.000000D+00 E= 3.663674D-01
MO Center= -6.4D-01, 1.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.267623 1 C py 129 2.164738 6 H s
139 -2.165159 7 H s 13 2.012434 1 C pz
130 -1.789444 6 H s 140 1.787392 7 H s
70 1.417450 3 C py 71 1.256669 3 C pz
128 0.825921 6 H s 138 -0.825178 7 H s
Vector 51 Occ=0.000000D+00 E= 3.936014D-01
MO Center= -2.5D-01, -2.7D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.422667 3 C s 14 7.087091 1 C s
43 -6.428395 2 O s 64 -5.162659 3 C s
101 -4.863337 4 O s 82 -2.947429 3 C dxx
87 -2.545105 3 C dzz 85 -2.488154 3 C dyy
120 -1.863710 5 H s 72 1.830155 3 C s
Vector 52 Occ=0.000000D+00 E= 4.255388D-01
MO Center= 5.9D-01, 3.8D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.236094 4 O s 68 -9.114562 3 C s
69 -6.421438 3 C px 43 -5.547252 2 O s
97 5.562258 4 O s 71 5.075077 3 C pz
14 4.847333 1 C s 70 -4.497738 3 C py
39 -3.503374 2 O s 102 -3.271208 4 O px
Vector 53 Occ=0.000000D+00 E= 4.426229D-01
MO Center= 5.4D-01, -4.1D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.163055 3 C s 43 -9.823404 2 O s
72 7.704649 3 C s 14 -6.370396 1 C s
64 -5.344866 3 C s 44 -5.097154 2 O px
71 2.774692 3 C pz 85 -2.746678 3 C dyy
87 -2.716818 3 C dzz 101 -2.510053 4 O s
Vector 54 Occ=0.000000D+00 E= 4.593037D-01
MO Center= -2.7D-01, -2.4D-02, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.035323 1 C py 45 -0.934982 2 O py
13 0.917313 1 C pz 46 -0.828669 2 O pz
83 0.646280 3 C dxy 129 0.619536 6 H s
139 -0.620007 7 H s 84 0.573143 3 C dxz
70 0.521402 3 C py 71 0.461427 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.027825D-01
MO Center= -7.1D-02, -2.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.795757 1 C s 43 -6.530598 2 O s
44 4.620719 2 O px 6 -4.284860 1 C s
11 3.513125 1 C px 27 -2.287496 1 C dyy
29 -2.266514 1 C dzz 24 -2.071689 1 C dxx
69 -1.317664 3 C px 39 -1.237039 2 O s
Vector 56 Occ=0.000000D+00 E= 5.395128D-01
MO Center= -2.8D-01, -1.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.345142 2 O s 69 5.185299 3 C px
39 4.822696 2 O s 101 -3.789623 4 O s
14 -3.425550 1 C s 68 -3.173909 3 C s
71 -2.988306 3 C pz 70 2.648742 3 C py
10 -1.335000 1 C s 97 -1.242738 4 O s
Vector 57 Occ=0.000000D+00 E= 5.915267D-01
MO Center= 6.3D-01, 2.2D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.553915 2 O s 68 -5.239237 3 C s
69 5.204407 3 C px 101 -4.544927 4 O s
71 -3.813744 3 C pz 97 -3.762273 4 O s
70 3.379962 3 C py 39 3.025532 2 O s
10 2.620582 1 C s 14 -2.246994 1 C s
Vector 58 Occ=0.000000D+00 E= 6.088385D-01
MO Center= -1.9D+00, -2.5D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740252 7 H pz 135 0.716565 6 H py
125 -0.517005 5 H py 126 -0.458295 5 H pz
136 -0.240673 6 H pz 145 -0.153096 7 H py
27 0.057956 1 C dyy 29 -0.057699 1 C dzz
83 -0.057956 3 C dxy 70 0.052993 3 C py
Vector 59 Occ=0.000000D+00 E= 6.579953D-01
MO Center= 1.2D-01, 4.2D-02, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.156277 3 C dxy 84 1.024110 3 C dxz
85 0.840269 3 C dyy 87 -0.839579 3 C dzz
128 -0.829919 6 H s 138 0.829415 7 H s
99 -0.671990 4 O py 25 0.650251 1 C dxy
100 -0.595956 4 O pz 26 0.576916 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.702361D-01
MO Center= 2.1D-01, -5.6D-02, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.055459 4 O s 64 -4.239592 3 C s
43 -3.923138 2 O s 82 -3.826755 3 C dxx
14 -3.487016 1 C s 101 2.903082 4 O s
69 -2.788375 3 C px 39 2.583850 2 O s
84 2.355536 3 C dxz 72 2.241129 3 C s
Vector 61 Occ=0.000000D+00 E= 7.495015D-01
MO Center= -7.6D-01, -1.4D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.405361 1 C py 13 1.245683 1 C pz
128 0.994905 6 H s 138 -0.994918 7 H s
45 -0.753137 2 O py 41 0.696362 2 O py
46 -0.667576 2 O pz 42 0.617402 2 O pz
99 -0.564738 4 O py 100 -0.500754 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.829045D-01
MO Center= -2.6D-01, -2.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.479166 2 O s 68 -7.249634 3 C s
97 -2.622046 4 O s 10 -2.542545 1 C s
14 -2.455753 1 C s 72 -2.342877 3 C s
101 1.867426 4 O s 69 1.722974 3 C px
64 1.207849 3 C s 13 -1.174796 1 C pz
Vector 63 Occ=0.000000D+00 E= 7.920098D-01
MO Center= -5.7D-02, -2.1D-02, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.939254 2 O s 97 4.669685 4 O s
68 -3.090713 3 C s 72 2.328737 3 C s
101 -2.213905 4 O s 35 -1.878915 2 O s
64 -1.771119 3 C s 10 -1.712283 1 C s
98 -1.678985 4 O px 84 1.354807 3 C dxz
Vector 64 Occ=0.000000D+00 E= 8.233864D-01
MO Center= 7.6D-01, 4.2D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.504509 4 O py 100 1.331813 4 O pz
103 -1.065106 4 O py 12 1.009828 1 C py
104 -0.943744 4 O pz 13 0.889787 1 C pz
25 0.682030 1 C dxy 41 -0.631086 2 O py
74 0.629285 3 C py 26 0.608359 1 C dxz
Vector 65 Occ=0.000000D+00 E= 8.240395D-01
MO Center= -7.4D-01, -1.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.143554 1 C s 72 -2.578813 3 C s
44 2.207966 2 O px 101 -2.182532 4 O s
118 1.945155 5 H s 40 -1.871532 2 O px
73 1.827029 3 C px 64 1.592854 3 C s
98 1.364893 4 O px 10 1.342139 1 C s
Vector 66 Occ=0.000000D+00 E= 8.537561D-01
MO Center= 9.9D-01, 3.9D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.092856 4 O s 43 3.047142 2 O s
98 2.895663 4 O px 64 2.361922 3 C s
73 2.167920 3 C px 69 1.717047 3 C px
97 -1.566196 4 O s 87 1.444706 3 C dzz
39 -1.414905 2 O s 10 -1.402095 1 C s
Vector 67 Occ=0.000000D+00 E= 8.601102D-01
MO Center= 5.9D-01, 4.0D-01, -4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.039913 4 O s 72 -2.757879 3 C s
39 2.346410 2 O s 10 -2.300742 1 C s
40 -2.113873 2 O px 68 -1.703415 3 C s
100 1.389854 4 O pz 99 -1.231938 4 O py
69 -1.169445 3 C px 11 -1.064825 1 C px
Vector 68 Occ=0.000000D+00 E= 8.730783D-01
MO Center= -7.2D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.813814 6 H s 138 -1.813317 7 H s
12 1.624600 1 C py 130 -1.574434 6 H s
140 1.574539 7 H s 13 1.440097 1 C pz
16 -1.184490 1 C py 17 -1.050628 1 C pz
27 0.907481 1 C dyy 29 -0.907922 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.886031D-01
MO Center= -1.2D-01, -8.6D-02, 9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.829719 3 C s 10 -4.022435 1 C s
14 -2.608288 1 C s 40 -2.295061 2 O px
39 -1.917110 2 O s 46 1.560771 2 O pz
72 1.492589 3 C s 43 -1.484976 2 O s
101 -1.438202 4 O s 11 -1.403762 1 C px
Vector 70 Occ=0.000000D+00 E= 9.098381D-01
MO Center= -5.1D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.159025 4 O s 68 6.614579 3 C s
43 -3.872077 2 O s 118 2.478696 5 H s
72 2.268022 3 C s 13 -2.140208 1 C pz
28 1.941807 1 C dyz 42 1.908473 2 O pz
12 1.897789 1 C py 41 -1.691956 2 O py
Vector 71 Occ=0.000000D+00 E= 9.529685D-01
MO Center= -2.5D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.557872 1 C dxy 41 -1.388606 2 O py
26 1.381195 1 C dxz 42 -1.231495 2 O pz
45 0.826164 2 O py 130 -0.799576 6 H s
140 0.799957 7 H s 46 0.732172 2 O pz
134 0.683648 6 H px 144 -0.683316 7 H px
Vector 72 Occ=0.000000D+00 E= 9.775668D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.774610 1 C s 14 6.494690 1 C s
11 4.625015 1 C px 97 -3.211666 4 O s
43 -3.182331 2 O s 40 2.272801 2 O px
44 2.036160 2 O px 119 -2.031346 5 H s
6 -1.910419 1 C s 69 1.770564 3 C px
Vector 73 Occ=0.000000D+00 E= 1.084436D+00
MO Center= -4.2D-01, -1.4D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.382112 3 C s 97 6.357124 4 O s
69 -4.576430 3 C px 39 -4.329296 2 O s
43 -4.249655 2 O s 64 -3.936332 3 C s
40 2.904618 2 O px 87 -2.633459 3 C dzz
85 -2.437313 3 C dyy 71 2.133388 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090787D+00
MO Center= -1.5D+00, -4.4D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.696263 1 C dyy 29 -1.694897 1 C dzz
125 1.307700 5 H py 126 1.160085 5 H pz
12 -1.142916 1 C py 129 -1.098524 6 H s
139 1.101914 7 H s 13 -1.008444 1 C pz
25 0.846972 1 C dxy 146 0.813098 7 H pz
Vector 75 Occ=0.000000D+00 E= 1.129828D+00
MO Center= -1.5D+00, -1.5D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.223766 4 O s 28 -3.745396 1 C dyz
43 -3.727191 2 O s 69 -3.502955 3 C px
71 2.584008 3 C pz 101 2.522708 4 O s
39 -2.471070 2 O s 70 -2.290285 3 C py
64 -1.397947 3 C s 146 1.277202 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.185762D+00
MO Center= 5.6D-01, 3.2D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.748728 3 C s 39 13.633121 2 O s
97 -10.531119 4 O s 101 -9.853982 4 O s
69 9.484736 3 C px 71 -7.098821 3 C pz
70 6.291768 3 C py 64 -5.530628 3 C s
87 -4.070000 3 C dzz 82 -4.025378 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189831D+00
MO Center= -1.8D+00, -3.1D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.427764 6 H s 138 -3.429310 7 H s
12 3.027411 1 C py 13 2.681106 1 C pz
129 2.288262 6 H s 139 -2.289138 7 H s
145 2.130652 7 H py 136 2.071165 6 H pz
8 1.658453 1 C py 130 -1.520288 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198674D+00
MO Center= -1.6D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.861690 1 C s 118 3.651670 5 H s
13 -2.414109 1 C pz 119 2.415069 5 H s
12 2.140238 1 C py 28 2.105510 1 C dyz
39 1.861563 2 O s 126 -1.833680 5 H pz
125 1.625800 5 H py 129 -1.594438 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240874D+00
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.338131 1 C s 68 9.096239 3 C s
6 -7.659680 1 C s 43 -7.406210 2 O s
27 -6.236337 1 C dyy 29 -6.202462 1 C dzz
24 -5.197163 1 C dxx 97 4.448983 4 O s
64 -3.346587 3 C s 82 -2.690961 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.262820D+00
MO Center= 7.3D-02, -7.0D-02, 7.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.188024 3 C s 43 -10.755512 2 O s
97 10.568999 4 O s 64 -8.431834 3 C s
69 -6.868207 3 C px 10 -6.751761 1 C s
82 -6.015965 3 C dxx 87 -5.864630 3 C dzz
85 -5.817922 3 C dyy 39 -5.764248 2 O s
Vector 81 Occ=0.000000D+00 E= 1.295642D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.824717 4 O dxy 113 0.730715 4 O dxz
25 -0.719826 1 C dxy 26 -0.637958 1 C dxz
114 -0.626173 4 O dyy 116 0.625830 4 O dzz
12 -0.609952 1 C py 128 -0.572381 6 H s
138 0.571647 7 H s 13 -0.540469 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.337463D+00
MO Center= 1.1D+00, 4.8D-01, -5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.716087 1 C s 68 -2.521501 3 C s
10 2.176771 1 C s 39 -2.155725 2 O s
115 -1.284004 4 O dyz 6 1.246552 1 C s
64 1.214090 3 C s 40 1.197621 2 O px
11 1.115505 1 C px 24 0.949637 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.357741D+00
MO Center= -1.6D+00, -2.7D-01, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.680181 1 C s 10 -5.100795 1 C s
27 4.710800 1 C dyy 29 4.680592 1 C dzz
14 3.979936 1 C s 128 -3.618325 6 H s
138 -3.618925 7 H s 11 -3.565242 1 C px
118 -3.382623 5 H s 145 2.404530 7 H py
Vector 84 Occ=0.000000D+00 E= 1.530735D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.247240 1 C dxy 26 1.104972 1 C dxz
12 0.804435 1 C py 41 -0.795827 2 O py
13 0.713475 1 C pz 54 0.715156 2 O dxy
56 -0.711790 2 O dyy 58 0.711774 2 O dzz
42 -0.705195 2 O pz 128 0.680433 6 H s
Vector 85 Occ=0.000000D+00 E= 1.548052D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.913071 3 C s 10 1.811588 1 C s
6 -1.667492 1 C s 64 -1.559628 3 C s
24 -1.549010 1 C dxx 57 -1.554931 2 O dyz
97 1.422598 4 O s 40 -1.380280 2 O px
43 -1.319936 2 O s 82 -1.319105 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.665787D+00
MO Center= 3.7D-01, -4.1D-02, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.216091 2 O dxy 55 1.077836 2 O dxz
25 0.968915 1 C dxy 26 0.858739 1 C dxz
128 -0.505972 6 H s 138 0.505708 7 H s
112 -0.496087 4 O dxy 114 -0.464439 4 O dyy
116 0.464447 4 O dzz 113 -0.439639 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.752396D+00
MO Center= -3.9D-02, -1.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.011811 2 O s 43 1.759572 2 O s
11 -1.473222 1 C px 40 -1.442309 2 O px
68 -1.349711 3 C s 24 -1.338309 1 C dxx
14 -1.273530 1 C s 6 -1.259808 1 C s
58 -0.837128 2 O dzz 35 -0.811766 2 O s
Vector 88 Occ=0.000000D+00 E= 2.053017D+00
MO Center= 4.5D-01, 5.3D-02, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.327213 4 O s 39 9.046621 2 O s
84 8.356000 3 C dxz 64 -7.829166 3 C s
82 -7.836536 3 C dxx 83 -7.405889 3 C dxy
86 4.812791 3 C dyz 87 -4.148219 3 C dzz
85 -3.565810 3 C dyy 98 -3.388018 4 O px
Vector 89 Occ=0.000000D+00 E= 2.111790D+00
MO Center= 6.9D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.341425 2 O s 86 4.433691 3 C dyz
64 -4.358662 3 C s 40 3.605632 2 O px
84 3.581519 3 C dxz 87 -3.420281 3 C dzz
83 -3.176016 3 C dxy 85 -2.885020 3 C dyy
97 2.841068 4 O s 98 -2.662354 4 O px
Vector 90 Occ=0.000000D+00 E= 2.121173D+00
MO Center= 8.6D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.728516 3 C dxy 84 2.421143 3 C dxz
85 1.731238 3 C dyy 87 -1.733837 3 C dzz
99 -1.537682 4 O py 41 1.450278 2 O py
100 -1.362876 4 O pz 42 1.284573 2 O pz
112 1.231559 4 O dxy 113 1.091455 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198766D+00
MO Center= 3.0D-01, -1.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.309075 2 O s 68 -5.791316 3 C s
43 3.183815 2 O s 69 2.535456 3 C px
40 1.903108 2 O px 71 -1.906498 3 C pz
42 -1.885093 2 O pz 70 1.689680 3 C py
41 1.670762 2 O py 55 -1.567563 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.321799D+00
MO Center= -1.4D+00, -5.2D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.538262 6 H s 138 -2.537508 7 H s
12 1.389463 1 C py 13 1.232657 1 C pz
127 -1.034886 6 H s 137 1.034608 7 H s
136 0.865622 6 H pz 145 0.866436 7 H py
8 0.674539 1 C py 16 -0.613471 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383961D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.080904 4 O s 39 -8.812622 2 O s
69 -7.116821 3 C px 43 -6.191161 2 O s
101 5.437823 4 O s 71 5.249417 3 C pz
70 -4.652404 3 C py 98 -3.352917 4 O px
65 -2.456150 3 C px 40 -2.307172 2 O px
Vector 94 Occ=0.000000D+00 E= 2.509452D+00
MO Center= -1.3D+00, -3.5D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.397373 4 O s 82 -3.747363 3 C dxx
118 3.670808 5 H s 64 -3.097093 3 C s
84 2.979409 3 C dxz 83 -2.640717 3 C dxy
39 1.941242 2 O s 14 -1.738185 1 C s
13 -1.696236 1 C pz 12 1.505242 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523721D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428616 3 C py 67 1.265235 3 C pz
128 -1.041785 6 H s 138 1.039907 7 H s
62 -0.911986 3 C py 70 -0.845843 3 C py
63 -0.807667 3 C pz 71 -0.749403 3 C pz
12 -0.739147 1 C py 13 -0.657289 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538183D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.167915 3 C px 97 -1.791373 4 O s
10 -1.686923 1 C s 39 1.602507 2 O s
67 -1.429141 3 C pz 66 1.265438 3 C py
101 -1.146203 4 O s 43 0.954699 2 O s
98 0.945905 4 O px 65 -0.915623 3 C px
Vector 97 Occ=0.000000D+00 E= 2.694424D+00
MO Center= -3.7D-01, -3.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.010641 2 O s 14 2.972157 1 C s
43 -2.568851 2 O s 58 -2.324524 2 O dzz
56 -2.297665 2 O dyy 53 -2.199228 2 O dxx
101 -1.622361 4 O s 10 1.363223 1 C s
35 -1.365165 2 O s 97 1.192184 4 O s
Vector 98 Occ=0.000000D+00 E= 2.757667D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.610471 1 C s 118 -3.946493 5 H s
128 -3.922420 6 H s 138 -3.922243 7 H s
14 -3.766542 1 C s 39 -2.984405 2 O s
27 2.551101 1 C dyy 29 2.543156 1 C dzz
24 2.307975 1 C dxx 145 1.458087 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821424D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.819624 4 O s 39 -3.088799 2 O s
111 -2.528690 4 O dxx 116 -2.427175 4 O dzz
114 -2.391342 4 O dyy 93 -1.767392 4 O s
65 1.731799 3 C px 101 -1.488071 4 O s
69 -1.453127 3 C px 67 -1.230855 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831390D+00
MO Center= 3.1D-01, 9.3D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.966958 3 C dxy 78 0.857360 3 C dxz
128 0.691237 6 H s 138 -0.690265 7 H s
79 -0.576947 3 C dyy 81 0.576867 3 C dzz
27 0.458571 1 C dyy 29 -0.458864 1 C dzz
85 0.351275 3 C dyy 87 -0.351117 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.878964D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.043945 6 H s 138 -2.044670 7 H s
25 -0.981254 1 C dxy 12 0.972973 1 C py
8 0.871774 1 C py 19 0.873380 1 C dxy
26 -0.869547 1 C dxz 13 0.862364 1 C pz
27 0.795909 1 C dyy 29 -0.795732 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.908255D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.577895 6 H s 138 2.577455 7 H s
6 -1.681802 1 C s 39 1.546657 2 O s
28 -1.446309 1 C dyz 27 -1.137422 1 C dyy
82 -1.038782 3 C dxx 29 -0.963079 1 C dzz
84 0.856192 3 C dxz 43 0.779638 2 O s
Vector 103 Occ=0.000000D+00 E= 2.945032D+00
MO Center= -5.1D-01, -8.6D-02, 9.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.564457 4 O s 118 -3.462816 5 H s
6 2.502385 1 C s 128 -2.191743 6 H s
138 -2.192064 7 H s 39 -1.727386 2 O s
29 1.565834 1 C dzz 27 1.438871 1 C dyy
10 1.282239 1 C s 69 -1.215739 3 C px
Vector 104 Occ=0.000000D+00 E= 3.036060D+00
MO Center= -2.0D-01, -6.3D-02, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.334195 1 C dyz 43 1.219637 2 O s
10 -1.135408 1 C s 6 1.050899 1 C s
128 -0.969017 6 H s 138 -0.968533 7 H s
7 -0.860387 1 C px 65 0.770764 3 C px
76 -0.762236 3 C dxx 27 0.707453 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068745D+00
MO Center= -3.9D-01, -1.5D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.967259 1 C dxy 26 0.857360 1 C dxz
19 -0.675864 1 C dxy 79 0.674228 3 C dyy
81 -0.673775 3 C dzz 20 -0.599033 1 C dxz
54 0.399793 2 O dxy 8 -0.394829 1 C py
12 0.375225 1 C py 21 -0.356777 1 C dyy
Vector 106 Occ=0.000000D+00 E= 3.096027D+00
MO Center= -9.7D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.831891 4 O s 10 4.560846 1 C s
40 3.114872 2 O px 69 2.779658 3 C px
11 2.554519 1 C px 6 -2.249993 1 C s
71 -1.951776 3 C pz 29 -1.797026 1 C dzz
27 -1.757305 1 C dyy 70 1.729812 3 C py
Vector 107 Occ=0.000000D+00 E= 3.161394D+00
MO Center= -1.5D-01, 4.8D-03, -5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.044448 3 C dxy 78 0.925664 3 C dxz
27 -0.708248 1 C dyy 29 0.707682 1 C dzz
128 -0.518823 6 H s 138 0.519556 7 H s
19 0.506522 1 C dxy 25 -0.498986 1 C dxy
20 0.448319 1 C dxz 26 -0.441387 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.219617D+00
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.035554 4 O s 39 -4.779482 2 O s
69 -3.014060 3 C px 64 -1.662717 3 C s
71 1.654204 3 C pz 14 1.596265 1 C s
43 -1.500091 2 O s 70 -1.466283 3 C py
98 -1.388884 4 O px 26 1.274606 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.277677D+00
MO Center= -9.2D-01, -2.5D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.081490 4 O s 39 8.010053 2 O s
69 4.358436 3 C px 118 3.127972 5 H s
71 -3.091308 3 C pz 43 2.727365 2 O s
70 2.739743 3 C py 9 -2.090512 1 C pz
65 1.986246 3 C px 28 1.869238 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.308912D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.357222 6 H s 138 -3.357867 7 H s
8 2.673063 1 C py 9 2.369028 1 C pz
12 1.971876 1 C py 13 1.747803 1 C pz
145 1.582831 7 H py 136 1.545855 6 H pz
27 1.388115 1 C dyy 29 -1.388032 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.398514D+00
MO Center= 1.8D-02, -2.4D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.760400 2 O s 97 -7.539574 4 O s
69 4.600017 3 C px 71 -3.473027 3 C pz
68 3.373037 3 C s 101 -3.102849 4 O s
70 3.078008 3 C py 65 3.008201 3 C px
42 -2.349558 2 O pz 41 2.082327 2 O py
Vector 112 Occ=0.000000D+00 E= 3.472619D+00
MO Center= -8.2D-01, -1.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.945533 4 O s 68 -1.731747 3 C s
28 1.448151 1 C dyz 40 -1.447641 2 O px
14 1.432356 1 C s 39 -1.417693 2 O s
128 -1.338648 6 H s 138 -1.338009 7 H s
13 -1.193321 1 C pz 53 1.192427 2 O dxx
Vector 113 Occ=0.000000D+00 E= 3.552359D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728784 7 H pz 132 0.704931 6 H py
122 -0.531204 5 H py 146 -0.525764 7 H pz
135 -0.507527 6 H py 123 -0.470946 5 H pz
125 0.389757 5 H py 126 0.345458 5 H pz
133 -0.241889 6 H pz 136 0.182949 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.647265D+00
MO Center= -3.3D-01, -1.0D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.262527 2 O s 97 -2.445947 4 O s
84 2.409975 3 C dxz 83 -2.135943 3 C dxy
68 -1.698194 3 C s 69 1.589418 3 C px
86 1.494242 3 C dyz 28 -1.307618 1 C dyz
71 -1.239495 3 C pz 78 -1.146923 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.686095D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.770543 6 H px 141 -0.770394 7 H px
134 -0.617032 6 H px 144 0.616921 7 H px
25 -0.582078 1 C dxy 19 0.526486 1 C dxy
26 -0.516001 1 C dxz 12 -0.487305 1 C py
20 0.466785 1 C dxz 13 -0.431823 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.811410D+00
MO Center= -1.2D+00, -1.2D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.572060 2 O s 68 -3.705836 3 C s
84 2.019861 3 C dxz 43 2.002937 2 O s
69 1.833797 3 C px 83 -1.790052 3 C dxy
71 -1.274824 3 C pz 28 -1.209142 1 C dyz
82 -1.165111 3 C dxx 86 1.148633 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.835815D+00
MO Center= -1.9D+00, -5.3D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.770049 1 C py 125 -0.712993 5 H py
122 0.705187 5 H py 13 0.681909 1 C pz
126 -0.632199 5 H pz 123 0.625380 5 H pz
25 -0.537133 1 C dxy 19 0.516213 1 C dxy
129 0.499727 6 H s 139 -0.499790 7 H s
Vector 118 Occ=0.000000D+00 E= 3.841274D+00
MO Center= -1.8D+00, -1.9D-02, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.064056 1 C s 28 0.951306 1 C dyz
13 0.826721 1 C pz 97 0.822203 4 O s
143 0.785207 7 H pz 146 -0.780658 7 H pz
132 -0.771108 6 H py 135 0.751881 6 H py
12 -0.731942 1 C py 119 -0.575100 5 H s
Vector 119 Occ=0.000000D+00 E= 3.901128D+00
MO Center= -1.6D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.173781 3 C s 39 2.987380 2 O s
43 2.197926 2 O s 97 -1.520087 4 O s
10 -1.350081 1 C s 69 1.321841 3 C px
71 -1.189429 3 C pz 11 -1.094998 1 C px
70 1.054139 3 C py 84 0.912934 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.267276D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.998851 1 C s 14 2.007701 1 C s
27 1.674881 1 C dyy 29 1.659130 1 C dzz
118 -1.136091 5 H s 10 -1.091938 1 C s
128 -1.081823 6 H s 138 -1.081907 7 H s
39 -1.016685 2 O s 145 0.924550 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692410D+00
MO Center= 4.5D-01, -7.2D-02, 8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.006082 2 O py 38 0.891577 2 O pz
41 -0.815781 2 O py 33 -0.791740 2 O py
42 -0.722934 2 O pz 34 -0.701629 2 O pz
95 0.671793 4 O py 96 0.595355 4 O pz
91 -0.533460 4 O py 130 -0.500447 6 H s
Vector 122 Occ=0.000000D+00 E= 4.767749D+00
MO Center= 1.2D+00, 4.9D-01, -5.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.012956 4 O px 72 0.870836 3 C s
96 0.826151 4 O pz 90 -0.799649 4 O px
95 -0.731869 4 O py 40 -0.680457 2 O px
92 -0.643074 4 O pz 68 0.629347 3 C s
98 -0.614989 4 O px 73 -0.595078 3 C px
Vector 123 Occ=0.000000D+00 E= 4.774380D+00
MO Center= 9.4D-01, 3.3D-01, -3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.970214 4 O py 96 0.859567 4 O pz
91 -0.770637 4 O py 92 -0.682751 4 O pz
37 -0.625385 2 O py 38 -0.554286 2 O pz
33 0.493992 2 O py 99 -0.463803 4 O py
34 0.437824 2 O pz 100 -0.410864 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.786090D+00
MO Center= -1.6D+00, -5.9D-02, 6.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.128231 1 C py 9 1.000143 1 C pz
128 0.948030 6 H s 138 -0.948092 7 H s
142 0.854100 7 H py 133 0.821522 6 H pz
21 0.679161 1 C dyy 23 -0.679208 1 C dzz
19 -0.475975 1 C dxy 129 -0.441174 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830669D+00
MO Center= -1.5D+00, -4.5D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.255371 5 H s 39 1.193659 2 O s
22 -1.183483 1 C dyz 9 1.170611 1 C pz
68 1.158819 3 C s 8 -1.037771 1 C py
82 -0.810608 3 C dxx 64 -0.789060 3 C s
123 0.739372 5 H pz 28 -0.671276 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.859702D+00
MO Center= -1.7D-01, -2.6D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.935117 2 O s 10 1.792060 1 C s
68 1.609106 3 C s 72 1.066715 3 C s
36 -1.023774 2 O px 39 -1.010578 2 O s
32 0.809342 2 O px 97 0.811025 4 O s
38 -0.762289 2 O pz 69 -0.750577 3 C px
Vector 127 Occ=0.000000D+00 E= 5.725375D+00
MO Center= 5.5D-01, -9.3D-03, 1.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.967638 3 C px 67 -1.443773 3 C pz
36 1.354750 2 O px 68 1.354417 3 C s
66 1.279573 3 C py 64 -1.260992 3 C s
97 1.246222 4 O s 38 -1.017100 2 O pz
43 -1.015559 2 O s 94 0.908191 4 O px
Vector 128 Occ=0.000000D+00 E= 6.346180D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.119328 3 C s 97 -6.190283 4 O s
82 5.439877 3 C dxx 84 -5.095679 3 C dxz
39 -4.570673 2 O s 83 4.516182 3 C dxy
68 -3.931241 3 C s 87 3.728316 3 C dzz
85 3.335168 3 C dyy 86 -3.248613 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409018D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.924659 4 O dxy 107 0.819271 4 O dxz
108 -0.712841 4 O dyy 110 0.712916 4 O dzz
112 -0.459084 4 O dxy 113 -0.406728 4 O dxz
114 0.352703 4 O dyy 116 -0.352765 4 O dzz
48 -0.292880 2 O dxy 49 -0.259518 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420772D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518902 4 O dyz 10 0.820884 1 C s
115 -0.773767 4 O dyz 107 -0.693149 4 O dxz
106 0.613981 4 O dxy 39 -0.580316 2 O s
105 -0.407592 4 O dxx 43 -0.401346 2 O s
11 0.363890 1 C px 113 0.331421 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.575241D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.814896 2 O dyy 52 -0.814996 2 O dzz
106 -0.593561 4 O dxy 48 -0.584452 2 O dxy
107 -0.525727 4 O dxz 49 -0.517205 2 O dxz
56 -0.508490 2 O dyy 58 0.508442 2 O dzz
128 0.447476 6 H s 138 -0.447191 7 H s
Vector 132 Occ=0.000000D+00 E= 6.592073D+00
MO Center= 2.0D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.666416 2 O s 64 -2.045622 3 C s
82 -1.805257 3 C dxx 51 1.685123 2 O dyz
84 1.451737 3 C dxz 97 1.362375 4 O s
83 -1.286866 3 C dxy 57 -1.189219 2 O dyz
68 1.173039 3 C s 87 -1.106322 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.669674D+00
MO Center= 5.0D-01, -3.2D-02, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.187226 2 O dxy 49 1.052316 2 O dxz
54 -0.821225 2 O dxy 55 -0.727922 2 O dxz
106 -0.522569 4 O dxy 108 -0.476011 4 O dyy
110 0.475925 4 O dzz 107 -0.463192 4 O dxz
112 0.358364 4 O dxy 114 0.320059 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.830069D+00
MO Center= 1.2D+00, 4.0D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.739496 2 O s 105 0.892896 4 O dxx
43 0.862182 2 O s 97 -0.844920 4 O s
109 0.847614 4 O dyz 40 -0.765722 2 O px
111 -0.754859 4 O dxx 98 0.746573 4 O px
115 -0.654366 4 O dyz 86 -0.638220 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.959273D+00
MO Center= 8.6D-01, 2.0D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.107523 3 C dxy 84 0.981366 3 C dxz
106 -0.884326 4 O dxy 112 0.875546 4 O dxy
107 -0.783505 4 O dxz 113 0.775600 4 O dxz
85 0.721699 3 C dyy 87 -0.721383 3 C dzz
54 0.677867 2 O dxy 48 -0.666017 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.018238D+00
MO Center= 5.0D-01, -2.3D-02, 2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.272048 4 O s 39 4.028413 2 O s
69 3.010668 3 C px 43 2.335749 2 O s
71 -2.171254 3 C pz 101 -2.170350 4 O s
40 1.931675 2 O px 70 1.924334 3 C py
65 1.807987 3 C px 55 -1.604152 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.098617D+00
MO Center= 8.4D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.440891 3 C s 97 2.331116 4 O s
64 1.241081 3 C s 79 -1.099008 3 C dyy
81 -1.049247 3 C dzz 82 -1.049350 3 C dxx
43 -1.017694 2 O s 85 -0.979794 3 C dyy
87 -0.925374 3 C dzz 76 -0.905852 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.136166D+00
MO Center= 1.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.027727 2 O s 68 1.215774 3 C s
47 -1.095755 2 O dxx 53 1.039980 2 O dxx
6 -1.017006 1 C s 86 0.921533 3 C dyz
87 -0.889943 3 C dzz 85 -0.778310 3 C dyy
58 -0.737158 2 O dzz 56 -0.684585 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.519816D+00
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.652903 1 C s 6 6.292737 1 C s
18 -3.167610 1 C dxx 21 -3.171320 1 C dyy
23 -3.171020 1 C dzz 27 -2.640861 1 C dyy
29 -2.646341 1 C dzz 24 -2.624549 1 C dxx
2 -1.798127 1 C s 68 -1.213354 3 C s
Vector 140 Occ=0.000000D+00 E= 8.677105D+00
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.871202 3 C s 64 4.274492 3 C s
82 -3.911846 3 C dxx 87 -3.589861 3 C dzz
85 -3.515378 3 C dyy 76 -3.093767 3 C dxx
81 -3.030157 3 C dzz 79 -3.013556 3 C dyy
43 -2.511613 2 O s 60 -1.696698 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742527D+01
MO Center= 1.1D+00, 3.3D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.408756 4 O s 97 5.160890 4 O s
35 4.659668 2 O s 108 -2.731779 4 O dyy
110 -2.730230 4 O dzz 105 -2.714779 4 O dxx
39 2.196660 2 O s 114 -2.177991 4 O dyy
116 -2.168240 4 O dzz 111 -2.142277 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754860D+01
MO Center= 4.8D-01, -5.5D-02, 6.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.256541 2 O s 97 -6.422254 4 O s
35 5.999659 2 O s 93 -3.985816 4 O s
50 -2.739041 2 O dyy 52 -2.740345 2 O dzz
47 -2.721537 2 O dxx 69 2.595289 3 C px
53 -2.481734 2 O dxx 56 -2.444995 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.469453D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.961783 1 C s 6 5.553234 1 C s
2 -4.488705 1 C s 24 -2.887794 1 C dxx
27 -2.793765 1 C dyy 29 -2.798582 1 C dzz
18 -2.742367 1 C dxx 21 -2.726010 1 C dyy
23 -2.725540 1 C dzz 1 2.531082 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514704D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.437280 3 C s 64 5.005228 3 C s
60 -4.541711 3 C s 85 -3.389667 3 C dyy
87 -3.333522 3 C dzz 82 -3.171345 3 C dxx
43 -3.154620 2 O s 79 -2.775392 3 C dyy
81 -2.759327 3 C dzz 76 -2.690102 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.694135D+01
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.562687 4 O s 93 4.595212 4 O s
89 -3.754043 4 O s 35 2.993986 2 O s
88 2.341648 4 O s 31 -2.207935 2 O s
114 -2.108928 4 O dyy 116 -2.099406 4 O dzz
111 -2.073956 4 O dxx 105 -2.033498 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.763900D+01
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.576853 2 O s 97 -6.310092 4 O s
35 4.336029 2 O s 31 -3.803138 2 O s
69 2.777079 3 C px 53 -2.439149 2 O dxx
56 -2.386651 2 O dyy 58 -2.383081 2 O dzz
30 2.352463 2 O s 93 -2.322208 4 O s
center of mass
--------------
x = 0.27122591 y = 0.06978139 z = -0.07872913
moments of inertia (a.u.)
------------------
105.413166637772 -94.138778998669 106.208701324172
-94.138778998669 377.489303492971 46.334812747316
106.208701324172 46.334812747316 366.277617619302
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.097449 -1.904887 -1.904887 2.712326
1 0 1 0 -0.121386 -0.697096 -0.697096 1.272805
1 0 0 1 0.136900 0.786545 0.786545 -1.436190
2 2 0 0 -7.749279 -94.201691 -94.201691 180.654103
2 1 1 0 1.084163 -24.739288 -24.739288 50.562739
2 1 0 1 -1.222993 27.911104 27.911104 -57.045200
2 0 2 0 -14.171747 -20.614534 -20.614534 27.057320
2 0 1 1 -0.027722 11.872640 11.872640 -23.773002
2 0 0 2 -14.165175 -23.487312 -23.487312 32.809449
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000021 -0.000030 0.000034
2 O -0.119629 -0.763727 0.861794 0.000052 0.000026 -0.000028
3 C 1.446774 0.326110 -0.367910 -0.000020 -0.000022 0.000024
4 O 3.019855 1.284887 -1.449704 -0.000010 -0.000001 0.000002
5 H -3.684340 -1.839624 2.074974 -0.000001 0.000008 -0.000009
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000026 0.000004
7 H -3.497731 1.420693 1.005663 0.000000 -0.000007 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.68 |
----------------------------------------
| WALL | 0.01 | 0.78 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -228.20576978 -9.1D-07 0.00005 0.00001 0.00047 0.00132 133.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.57725 0.00002
2 Stretch 1 5 1.08133 -0.00001
3 Stretch 1 6 1.08288 -0.00001
4 Stretch 1 7 1.08288 -0.00001
5 Stretch 2 3 1.20131 -0.00005
6 Stretch 3 4 1.13052 -0.00001
7 Bend 1 2 3 127.25399 0.00001
8 Bend 2 1 5 100.77470 0.00001
9 Bend 2 1 6 104.88174 0.00000
10 Bend 2 1 7 104.88064 0.00000
11 Bend 4 2 1 129.09116 -0.00001
12 Bend 5 1 6 114.32459 0.00000
13 Bend 5 1 7 114.32463 0.00000
14 Bend 6 1 7 115.45005 -0.00001
15 Torsion 2 1 3 4 -179.99924 0.00000
16 Torsion 3 2 1 5 179.98724 -0.00000
17 Torsion 3 2 1 6 61.01273 -0.00001
18 Torsion 3 2 1 7 -61.03860 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -228.20576978 -9.1D-07 0.00005 0.00001 0.00047 0.00132 133.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.57725 0.00002
2 Stretch 1 5 1.08133 -0.00001
3 Stretch 1 6 1.08288 -0.00001
4 Stretch 1 7 1.08288 -0.00001
5 Stretch 2 3 1.20131 -0.00005
6 Stretch 3 4 1.13052 -0.00001
7 Bend 1 2 3 127.25399 0.00001
8 Bend 2 1 5 100.77470 0.00001
9 Bend 2 1 6 104.88174 0.00000
10 Bend 2 1 7 104.88064 0.00000
11 Bend 4 2 1 129.09116 -0.00001
12 Bend 5 1 6 114.32459 0.00000
13 Bend 5 1 7 114.32463 0.00000
14 Bend 6 1 7 115.45005 -0.00001
15 Torsion 2 1 3 4 -179.99924 0.00000
16 Torsion 3 2 1 5 179.98724 -0.00000
17 Torsion 3 2 1 6 61.01273 -0.00001
18 Torsion 3 2 1 7 -61.03860 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.63079323 -0.28801719 0.32490283
2 O 8.0000 -0.06330509 -0.40414679 0.45604179
3 C 6.0000 0.76559992 0.17256985 -0.19468965
4 O 8.0000 1.59803875 0.67993300 -0.76715059
5 H 1.0000 -1.94966871 -0.97348720 1.09802879
6 H 1.0000 -1.85082010 -0.61837745 -0.68261095
7 H 1.0000 -1.85091961 0.75179836 0.53217423
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 111.2881642193
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7123256382 1.2728048797 -1.4361903124
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.57725 0.15851
2 Stretch 1 5 1.08133 -0.01281
3 Stretch 1 6 1.08288 -0.01319
4 Stretch 1 7 1.08288 -0.01318
5 Stretch 2 3 1.20131 -0.12865
6 Stretch 3 4 1.13052 -0.04444
7 Bend 1 2 3 127.25399 17.83450
8 Bend 2 1 5 100.77470 -7.41989
9 Bend 2 1 6 104.88174 -6.16860
10 Bend 2 1 7 104.88064 -6.16860
11 Bend 4 2 1 129.09116 20.02825
12 Bend 5 1 6 114.32459 6.21682
13 Bend 5 1 7 114.32463 6.21612
14 Bend 6 1 7 115.45005 5.23576
15 Torsion 2 1 3 4 -179.99924 0.00195
16 Torsion 3 2 1 5 179.98724 0.00025
17 Torsion 3 2 1 6 61.01273 -0.48092
18 Torsion 3 2 1 7 -61.03860 0.48081
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 C | 2 O | 2.27014 | 1.20131
4 O | 3 C | 2.13638 | 1.13052
5 H | 1 C | 2.04342 | 1.08133
6 H | 1 C | 2.04635 | 1.08288
7 H | 1 C | 2.04635 | 1.08288
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
5 H | 1 C | 6 H | 114.32
5 H | 1 C | 7 H | 114.32
6 H | 1 C | 7 H | 115.45
2 O | 3 C | 4 O | 176.21
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
Task times cpu: 101.7s wall: 131.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
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 : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 135.5
Time prior to 1st pass: 135.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255210
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -228.2057697753 -3.39D+02 5.32D-08 8.46D-11 136.2
d= 0,ls=0.0,diis 2 -228.2057697753 8.98D-12 3.23D-08 2.01D-10 136.8
Total DFT energy = -228.205769775334
One electron energy = -522.235121469559
Coulomb energy = 211.537089897296
Exchange-Corr. energy = -28.795902422398
Nuclear repulsion energy = 111.288164219325
Numeric. integr. density = 29.999999147051
Total iterative time = 1.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952018D+01
MO Center= -6.3D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552710 2 O s 31 0.463218 2 O s
39 0.038249 2 O s
Vector 2 Occ=2.000000D+00 E=-1.949164D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463403 4 O s
97 0.042305 4 O s
Vector 3 Occ=2.000000D+00 E=-1.064876D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565016 3 C s 60 0.453159 3 C s
68 0.094850 3 C s 64 0.030802 3 C s
Vector 4 Occ=2.000000D+00 E=-1.050594D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565194 1 C s 2 0.453484 1 C s
10 0.060322 1 C s 6 0.031716 1 C s
Vector 5 Occ=2.000000D+00 E=-1.454996D+00
MO Center= 4.8D-01, -3.7D-03, 4.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.413183 2 O s 64 0.305267 3 C s
93 0.254181 4 O s 39 0.181297 2 O s
68 0.154734 3 C s 31 -0.138467 2 O s
60 -0.118226 3 C s 97 0.095346 4 O s
30 -0.090303 2 O s 89 -0.088141 4 O s
Vector 6 Occ=2.000000D+00 E=-1.417104D+00
MO Center= 9.3D-01, 2.8D-01, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.420054 4 O s 35 -0.309345 2 O s
97 0.257215 4 O s 39 -0.202759 2 O s
89 -0.143160 4 O s 61 0.117213 3 C px
65 0.111190 3 C px 31 0.102703 2 O s
88 -0.092983 4 O s 94 -0.085843 4 O px
Vector 7 Occ=2.000000D+00 E=-1.027129D+00
MO Center= -9.2D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385214 1 C s 36 -0.223806 2 O px
64 -0.216198 3 C s 32 -0.152110 2 O px
2 -0.136780 1 C s 10 0.137360 1 C s
40 -0.118792 2 O px 97 0.091918 4 O s
1 -0.091077 1 C s 39 0.089119 2 O s
Vector 8 Occ=2.000000D+00 E=-8.525008D-01
MO Center= -7.0D-01, -2.1D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.312670 3 C s 39 -0.284105 2 O s
6 0.266948 1 C s 35 -0.265497 2 O s
97 -0.182720 4 O s 38 -0.142917 2 O pz
93 -0.135085 4 O s 36 0.133807 2 O px
37 0.126657 2 O py 10 0.114863 1 C s
Vector 9 Occ=2.000000D+00 E=-8.020345D-01
MO Center= 4.0D-01, 1.7D-02, -1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.209243 2 O py 38 0.185448 2 O pz
66 0.180581 3 C py 41 0.164589 2 O py
67 0.160047 3 C pz 95 0.148284 4 O py
42 0.145870 2 O pz 33 0.140880 2 O py
96 0.131426 4 O pz 62 0.128506 3 C py
Vector 10 Occ=2.000000D+00 E=-8.005265D-01
MO Center= 1.9D-01, -5.1D-02, 5.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.186196 2 O px 65 0.162139 3 C px
40 0.140947 2 O px 38 0.139150 2 O pz
94 0.139023 4 O px 6 0.133042 1 C s
67 0.124570 3 C pz 37 -0.123334 2 O py
32 0.122238 2 O px 61 0.112422 3 C px
Vector 11 Occ=2.000000D+00 E=-7.952864D-01
MO Center= 1.5D+00, 6.5D-01, -7.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.346822 4 O s 93 0.320281 4 O s
94 0.236070 4 O px 64 -0.224664 3 C s
96 -0.175802 4 O pz 90 0.173620 4 O px
95 0.155811 4 O py 65 -0.141379 3 C px
92 -0.128455 4 O pz 98 0.124160 4 O px
Vector 12 Occ=2.000000D+00 E=-7.055391D-01
MO Center= -5.5D-01, 8.6D-02, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184264 1 C py 95 -0.178037 4 O py
9 0.163304 1 C pz 96 -0.157783 4 O pz
128 -0.156725 6 H s 138 0.156754 7 H s
4 0.131818 1 C py 99 -0.128378 4 O py
91 -0.120938 4 O py 5 0.116825 1 C pz
Vector 13 Occ=2.000000D+00 E=-6.962711D-01
MO Center= -3.6D-01, -8.0D-02, 9.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.186505 5 H s 94 -0.166664 4 O px
9 0.160975 1 C pz 96 -0.149265 4 O pz
8 -0.142670 1 C py 117 0.135328 5 H s
95 0.132280 4 O py 98 -0.118597 4 O px
5 0.115942 1 C pz 90 -0.113241 4 O px
Vector 14 Occ=2.000000D+00 E=-6.545593D-01
MO Center= -4.8D-01, -1.7D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.170759 2 O pz 118 0.165402 5 H s
9 0.160468 1 C pz 94 0.156307 4 O px
37 0.151298 2 O py 8 -0.142196 1 C py
39 -0.129069 2 O s 42 -0.129332 2 O pz
36 -0.123779 2 O px 98 0.120054 4 O px
Vector 15 Occ=2.000000D+00 E=-6.346349D-01
MO Center= -1.3D-01, 8.8D-03, -9.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.226261 2 O py 38 0.200500 2 O pz
95 -0.187682 4 O py 41 0.184662 2 O py
96 -0.166317 4 O pz 42 0.163641 2 O pz
33 0.153408 2 O py 99 -0.139510 4 O py
34 0.135941 2 O pz 128 0.135262 6 H s
Vector 16 Occ=0.000000D+00 E=-2.964130D-01
MO Center= 5.0D-02, 3.1D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.318112 1 C px 69 0.315564 3 C px
7 0.272438 1 C px 39 -0.272778 2 O s
65 0.221115 3 C px 10 0.211069 1 C s
67 0.209012 3 C pz 71 0.208839 3 C pz
6 0.201006 1 C s 66 -0.185211 3 C py
Vector 17 Occ=0.000000D+00 E=-2.496172D-01
MO Center= -2.2D-02, 1.5D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.455356 2 O s 72 -0.396100 3 C s
68 -0.382578 3 C s 11 -0.297677 1 C px
97 0.260355 4 O s 35 0.226222 2 O s
15 -0.196573 1 C px 98 -0.172307 4 O px
120 -0.167888 5 H s 69 0.165157 3 C px
Vector 18 Occ=0.000000D+00 E=-2.467214D-01
MO Center= 7.4D-01, 2.0D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.458206 3 C py 71 0.405942 3 C pz
66 0.325222 3 C py 67 0.288147 3 C pz
99 -0.248948 4 O py 100 -0.220601 4 O pz
41 -0.218861 2 O py 95 -0.204795 4 O py
62 0.202032 3 C py 42 -0.193808 2 O pz
Vector 19 Occ=0.000000D+00 E=-1.646975D-01
MO Center= -1.1D+00, -4.4D-02, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.328658 1 C s 10 0.884905 1 C s
72 -0.843224 3 C s 130 -0.617285 6 H s
140 -0.617366 7 H s 11 0.361740 1 C px
43 -0.312083 2 O s 15 0.303892 1 C px
69 -0.298414 3 C px 39 -0.281630 2 O s
Vector 20 Occ=0.000000D+00 E=-1.423622D-01
MO Center= -5.7D-01, -3.6D-01, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.236863 3 C s 14 1.114048 1 C s
120 -0.724146 5 H s 10 0.706562 1 C s
68 0.696875 3 C s 130 -0.563067 6 H s
140 -0.563156 7 H s 15 -0.439469 1 C px
119 -0.438260 5 H s 129 -0.390615 6 H s
Vector 21 Occ=0.000000D+00 E=-1.216058D-01
MO Center= -1.1D+00, 2.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.461012 6 H s 140 -1.460558 7 H s
74 -0.309360 3 C py 129 0.284256 6 H s
139 -0.284070 7 H s 16 0.274516 1 C py
75 -0.274494 3 C pz 17 0.243464 1 C pz
12 0.175305 1 C py 13 0.155505 1 C pz
Vector 22 Occ=0.000000D+00 E=-1.189016D-01
MO Center= -9.1D-01, -5.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.414989 5 H s 130 -0.787876 6 H s
140 -0.788468 7 H s 68 0.451377 3 C s
75 0.436384 3 C pz 43 -0.418066 2 O s
74 -0.387018 3 C py 72 0.335249 3 C s
14 0.275198 1 C s 129 -0.213610 6 H s
Vector 23 Occ=0.000000D+00 E=-9.720830D-02
MO Center= -1.3D+00, -2.1D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.102272 5 H s 17 -1.697561 1 C pz
130 -1.590077 6 H s 140 -1.590927 7 H s
16 1.505504 1 C py 119 1.306561 5 H s
10 0.983383 1 C s 129 -0.791662 6 H s
139 -0.792090 7 H s 14 0.654514 1 C s
Vector 24 Occ=0.000000D+00 E=-8.188016D-02
MO Center= -9.3D-01, -1.9D-01, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.971033 6 H s 140 -2.970308 7 H s
16 1.670667 1 C py 17 1.481813 1 C pz
129 1.307981 6 H s 139 -1.307555 7 H s
74 0.572729 3 C py 75 0.508045 3 C pz
12 0.497140 1 C py 13 0.440966 1 C pz
Vector 25 Occ=0.000000D+00 E=-6.694167D-02
MO Center= -7.7D-01, -4.3D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.659989 1 C py 17 1.469763 1 C pz
130 0.984228 6 H s 140 -0.985511 7 H s
129 0.914224 6 H s 139 -0.914761 7 H s
74 -0.869145 3 C py 75 -0.768475 3 C pz
12 0.285849 1 C py 13 0.253279 1 C pz
Vector 26 Occ=0.000000D+00 E=-6.649899D-02
MO Center= -3.0D-01, 7.5D-01, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.990421 4 O s 15 -1.052473 1 C px
75 1.037820 3 C pz 17 -1.022124 1 C pz
74 -0.918107 3 C py 16 0.902213 1 C py
120 0.769603 5 H s 39 -0.764539 2 O s
73 -0.689778 3 C px 130 -0.585203 6 H s
Vector 27 Occ=0.000000D+00 E=-5.866089D-02
MO Center= -5.2D-01, -2.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.228891 2 O s 17 1.840895 1 C pz
68 -1.804144 3 C s 120 -1.689646 5 H s
16 -1.632528 1 C py 14 -1.557413 1 C s
15 -1.550829 1 C px 73 -1.373226 3 C px
72 1.131881 3 C s 46 -0.783920 2 O pz
Vector 28 Occ=0.000000D+00 E=-5.386565D-02
MO Center= 4.1D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.109726 2 O s 73 1.996278 3 C px
101 -1.394725 4 O s 14 -1.182920 1 C s
130 1.046505 6 H s 140 1.046939 7 H s
72 -1.005058 3 C s 71 -0.550628 3 C pz
75 -0.545049 3 C pz 70 0.487962 3 C py
Vector 29 Occ=0.000000D+00 E=-2.373178D-02
MO Center= -1.4D+00, 9.4D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.279261 1 C s 72 -4.369536 3 C s
130 -2.705248 6 H s 140 -2.705143 7 H s
73 2.302991 3 C px 10 -1.779801 1 C s
15 1.544491 1 C px 68 -1.277048 3 C s
120 -0.964336 5 H s 44 0.800300 2 O px
Vector 30 Occ=0.000000D+00 E=-3.146026D-03
MO Center= -1.0D+00, -9.3D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.458975 3 C s 120 -4.431652 5 H s
15 -2.618666 1 C px 73 -1.956309 3 C px
17 1.506807 1 C pz 10 -1.360762 1 C s
16 -1.335033 1 C py 68 -1.072035 3 C s
119 1.018396 5 H s 101 -0.949618 4 O s
Vector 31 Occ=0.000000D+00 E= 5.735361D-03
MO Center= -2.1D+00, 4.5D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.117455 6 H s 140 -5.117754 7 H s
16 1.915433 1 C py 17 1.697508 1 C pz
129 -1.404452 6 H s 139 1.404162 7 H s
12 -0.962043 1 C py 13 -0.852811 1 C pz
128 -0.388078 6 H s 138 0.388110 7 H s
Vector 32 Occ=0.000000D+00 E= 1.305056D-02
MO Center= -1.7D+00, -7.6D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.412164 5 H s 72 3.728381 3 C s
14 -3.101065 1 C s 130 -2.851251 6 H s
140 -2.851503 7 H s 17 -1.721714 1 C pz
16 1.526695 1 C py 10 -1.405395 1 C s
15 -1.265211 1 C px 73 -1.123766 3 C px
Vector 33 Occ=0.000000D+00 E= 1.676788D-02
MO Center= -5.4D-01, -1.8D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.425224 1 C s 68 5.422781 3 C s
72 4.608110 3 C s 43 -3.936484 2 O s
10 2.478603 1 C s 130 -2.247279 6 H s
140 -2.246715 7 H s 15 -2.037324 1 C px
119 -1.912246 5 H s 120 -1.903245 5 H s
Vector 34 Occ=0.000000D+00 E= 5.029883D-02
MO Center= 3.1D-01, 8.7D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.929316 6 H s 140 -2.928270 7 H s
16 1.915560 1 C py 17 1.698872 1 C pz
45 -1.321186 2 O py 46 -1.171067 2 O pz
103 0.892797 4 O py 104 0.791952 4 O pz
12 0.304139 1 C py 13 0.269653 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.205919D-02
MO Center= 1.5D-01, 3.2D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.890501 1 C s 43 4.820271 2 O s
72 -3.866084 3 C s 101 -2.883199 4 O s
129 -2.631261 6 H s 139 -2.631989 7 H s
46 -2.212339 2 O pz 69 2.061110 3 C px
10 1.965421 1 C s 45 1.960619 2 O py
Vector 36 Occ=0.000000D+00 E= 8.891188D-02
MO Center= -5.8D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.659162 1 C s 72 -6.921641 3 C s
10 5.342433 1 C s 68 -4.300276 3 C s
43 -4.162750 2 O s 101 3.801623 4 O s
119 -3.301106 5 H s 15 2.978692 1 C px
129 -2.929465 6 H s 139 -2.929222 7 H s
Vector 37 Occ=0.000000D+00 E= 1.054275D-01
MO Center= 1.2D+00, -7.0D-01, 7.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.667062 3 C s 44 5.348935 2 O px
10 4.509460 1 C s 72 -4.288901 3 C s
14 2.709922 1 C s 43 2.159906 2 O s
75 -1.883971 3 C pz 74 1.671028 3 C py
11 1.210805 1 C px 15 1.206720 1 C px
Vector 38 Occ=0.000000D+00 E= 1.084350D-01
MO Center= -1.4D-01, -4.0D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.184392 1 C s 10 4.513024 1 C s
72 -4.399842 3 C s 43 -4.201429 2 O s
44 3.810103 2 O px 15 2.492742 1 C px
73 1.885139 3 C px 120 -1.552077 5 H s
11 1.248132 1 C px 6 -1.137285 1 C s
Vector 39 Occ=0.000000D+00 E= 1.094042D-01
MO Center= 8.0D-01, 7.4D-02, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.618305 6 H s 140 -2.617608 7 H s
74 1.985835 3 C py 75 1.762005 3 C pz
45 -1.691136 2 O py 46 -1.501521 2 O pz
103 -1.504140 4 O py 104 -1.335776 4 O pz
16 1.325987 1 C py 17 1.176369 1 C pz
Vector 40 Occ=0.000000D+00 E= 1.347792D-01
MO Center= 9.6D-01, 1.0D+00, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.720541 4 O s 68 -5.882834 3 C s
72 -4.736605 3 C s 14 -3.153463 1 C s
43 2.528255 2 O s 10 -2.033675 1 C s
102 -1.650888 4 O px 75 1.424880 3 C pz
74 -1.262874 3 C py 69 -1.063835 3 C px
Vector 41 Occ=0.000000D+00 E= 1.429969D-01
MO Center= 1.4D+00, 1.6D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.033419 2 O s 72 -9.698506 3 C s
68 -7.118741 3 C s 73 6.697985 3 C px
14 4.250587 1 C s 15 2.652882 1 C px
102 -2.632278 4 O px 75 -1.715218 3 C pz
69 1.670731 3 C px 74 1.520075 3 C py
Vector 42 Occ=0.000000D+00 E= 2.042147D-01
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600140 6 H s 139 -1.599852 7 H s
128 -1.012769 6 H s 138 1.012617 7 H s
16 0.987413 1 C py 17 0.875588 1 C pz
12 -0.687659 1 C py 74 -0.623510 3 C py
13 -0.609795 1 C pz 75 -0.552431 3 C pz
Vector 43 Occ=0.000000D+00 E= 2.255673D-01
MO Center= -1.7D+00, 8.4D-02, -9.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.496597 3 C s 14 -2.903060 1 C s
17 2.620047 1 C pz 119 -2.587921 5 H s
120 -2.342886 5 H s 16 -2.324288 1 C py
72 2.250868 3 C s 39 -2.098714 2 O s
43 -1.864232 2 O s 129 1.668261 6 H s
Vector 44 Occ=0.000000D+00 E= 2.617231D-01
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.772135 6 H s 140 -1.770282 7 H s
16 1.668263 1 C py 17 1.480772 1 C pz
129 0.964561 6 H s 139 -0.963253 7 H s
45 -0.627550 2 O py 46 -0.557952 2 O pz
70 0.548227 3 C py 83 -0.516328 3 C dxy
Vector 45 Occ=0.000000D+00 E= 2.785919D-01
MO Center= -8.4D-01, 5.0D-02, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.928930 1 C s 43 -5.337501 2 O s
68 3.412185 3 C s 14 2.994388 1 C s
6 -2.913768 1 C s 72 2.920304 3 C s
11 2.609040 1 C px 129 -1.819121 6 H s
139 -1.819983 7 H s 27 -1.593182 1 C dyy
Vector 46 Occ=0.000000D+00 E= 3.240704D-01
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.068476 1 C s 68 -8.309639 3 C s
10 5.521574 1 C s 72 -3.378791 3 C s
69 3.258958 3 C px 129 -3.147646 6 H s
139 -3.146687 7 H s 44 2.915412 2 O px
120 -2.886931 5 H s 64 2.675360 3 C s
Vector 47 Occ=0.000000D+00 E= 3.352150D-01
MO Center= -2.1D+00, -1.5D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.047906 1 C s 6 -5.322235 1 C s
129 -3.143573 6 H s 139 -3.142752 7 H s
24 -3.070458 1 C dxx 29 -2.697667 1 C dzz
27 -2.673659 1 C dyy 72 -2.370792 3 C s
119 -2.052948 5 H s 15 1.573493 1 C px
Vector 48 Occ=0.000000D+00 E= 3.445435D-01
MO Center= -5.6D-01, 7.1D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.644800 6 H s 140 -2.639595 7 H s
12 -1.986440 1 C py 129 -1.918845 6 H s
139 1.921151 7 H s 13 -1.764917 1 C pz
16 1.301410 1 C py 17 1.155683 1 C pz
70 1.132080 3 C py 71 1.001894 3 C pz
Vector 49 Occ=0.000000D+00 E= 3.492576D-01
MO Center= -1.9D+00, -6.1D-01, 6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.562374 1 C s 119 -4.908855 5 H s
43 -4.269265 2 O s 10 4.062983 1 C s
68 2.643939 3 C s 13 2.570001 1 C pz
130 -2.569455 6 H s 140 -2.575967 7 H s
120 2.364034 5 H s 12 -2.283549 1 C py
Vector 50 Occ=0.000000D+00 E= 3.663672D-01
MO Center= -6.4D-01, 1.0D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.267600 1 C py 129 2.164716 6 H s
139 -2.165138 7 H s 13 2.012414 1 C pz
130 -1.789414 6 H s 140 1.787362 7 H s
70 1.417463 3 C py 71 1.256680 3 C pz
128 0.825913 6 H s 138 -0.825170 7 H s
Vector 51 Occ=0.000000D+00 E= 3.936014D-01
MO Center= -2.5D-01, -2.7D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.422628 3 C s 14 7.087108 1 C s
43 -6.428396 2 O s 64 -5.162649 3 C s
101 -4.863305 4 O s 82 -2.947424 3 C dxx
87 -2.545101 3 C dzz 85 -2.488149 3 C dyy
120 -1.863710 5 H s 72 1.830141 3 C s
Vector 52 Occ=0.000000D+00 E= 4.255388D-01
MO Center= 5.9D-01, 3.8D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.236102 4 O s 68 -9.114583 3 C s
69 -6.421434 3 C px 43 -5.547240 2 O s
97 5.562261 4 O s 71 5.075082 3 C pz
14 4.847307 1 C s 70 -4.497743 3 C py
39 -3.503374 2 O s 102 -3.271211 4 O px
Vector 53 Occ=0.000000D+00 E= 4.426229D-01
MO Center= 5.4D-01, -4.1D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.163084 3 C s 43 -9.823416 2 O s
72 7.704651 3 C s 14 -6.370390 1 C s
64 -5.344877 3 C s 44 -5.097144 2 O px
71 2.774684 3 C pz 85 -2.746683 3 C dyy
87 -2.716823 3 C dzz 101 -2.510070 4 O s
Vector 54 Occ=0.000000D+00 E= 4.593036D-01
MO Center= -2.7D-01, -2.4D-02, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.035320 1 C py 45 -0.934982 2 O py
13 0.917310 1 C pz 46 -0.828669 2 O pz
83 0.646281 3 C dxy 129 0.619533 6 H s
139 -0.620005 7 H s 84 0.573144 3 C dxz
70 0.521403 3 C py 71 0.461429 3 C pz
Vector 55 Occ=0.000000D+00 E= 5.027825D-01
MO Center= -7.1D-02, -2.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.795757 1 C s 43 -6.530596 2 O s
44 4.620724 2 O px 6 -4.284859 1 C s
11 3.513120 1 C px 27 -2.287494 1 C dyy
29 -2.266513 1 C dzz 24 -2.071689 1 C dxx
69 -1.317673 3 C px 39 -1.237044 2 O s
Vector 56 Occ=0.000000D+00 E= 5.395128D-01
MO Center= -2.8D-01, -1.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.345149 2 O s 69 5.185314 3 C px
39 4.822702 2 O s 101 -3.789640 4 O s
14 -3.425553 1 C s 68 -3.173913 3 C s
71 -2.988319 3 C pz 70 2.648754 3 C py
10 -1.334964 1 C s 97 -1.242754 4 O s
Vector 57 Occ=0.000000D+00 E= 5.915270D-01
MO Center= 6.3D-01, 2.2D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.553902 2 O s 68 -5.239223 3 C s
69 5.204395 3 C px 101 -4.544919 4 O s
71 -3.813736 3 C pz 97 -3.762266 4 O s
70 3.379955 3 C py 39 3.025525 2 O s
10 2.620574 1 C s 14 -2.246993 1 C s
Vector 58 Occ=0.000000D+00 E= 6.088382D-01
MO Center= -1.9D+00, -2.5D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.740252 7 H pz 135 0.716565 6 H py
125 -0.517005 5 H py 126 -0.458295 5 H pz
136 -0.240673 6 H pz 145 -0.153096 7 H py
27 0.057956 1 C dyy 29 -0.057699 1 C dzz
83 -0.057956 3 C dxy 70 0.052993 3 C py
Vector 59 Occ=0.000000D+00 E= 6.579954D-01
MO Center= 1.2D-01, 4.2D-02, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.156276 3 C dxy 84 1.024109 3 C dxz
85 0.840268 3 C dyy 87 -0.839579 3 C dzz
128 -0.829920 6 H s 138 0.829417 7 H s
99 -0.671990 4 O py 25 0.650253 1 C dxy
100 -0.595955 4 O pz 26 0.576917 1 C dxz
Vector 60 Occ=0.000000D+00 E= 6.702362D-01
MO Center= 2.1D-01, -5.6D-02, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.055465 4 O s 64 -4.239594 3 C s
43 -3.923148 2 O s 82 -3.826755 3 C dxx
14 -3.487009 1 C s 101 2.903089 4 O s
69 -2.788383 3 C px 39 2.583849 2 O s
84 2.355536 3 C dxz 72 2.241126 3 C s
Vector 61 Occ=0.000000D+00 E= 7.495015D-01
MO Center= -7.6D-01, -1.4D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.405367 1 C py 13 1.245688 1 C pz
128 0.994910 6 H s 138 -0.994923 7 H s
45 -0.753136 2 O py 41 0.696359 2 O py
46 -0.667575 2 O pz 42 0.617399 2 O pz
99 -0.564735 4 O py 100 -0.500751 4 O pz
Vector 62 Occ=0.000000D+00 E= 7.829045D-01
MO Center= -2.6D-01, -2.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.479160 2 O s 68 -7.249668 3 C s
97 -2.622009 4 O s 10 -2.542559 1 C s
14 -2.455744 1 C s 72 -2.342849 3 C s
101 1.867396 4 O s 69 1.722991 3 C px
64 1.207838 3 C s 13 -1.174803 1 C pz
Vector 63 Occ=0.000000D+00 E= 7.920099D-01
MO Center= -5.7D-02, -2.1D-02, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.939261 2 O s 97 4.669704 4 O s
68 -3.090633 3 C s 72 2.328763 3 C s
101 -2.213927 4 O s 35 -1.878925 2 O s
64 -1.771128 3 C s 10 -1.712269 1 C s
98 -1.678979 4 O px 84 1.354796 3 C dxz
Vector 64 Occ=0.000000D+00 E= 8.233865D-01
MO Center= 7.6D-01, 4.2D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.504511 4 O py 100 1.331814 4 O pz
103 -1.065106 4 O py 12 1.009826 1 C py
104 -0.943744 4 O pz 13 0.889785 1 C pz
25 0.682030 1 C dxy 41 -0.631089 2 O py
74 0.629285 3 C py 26 0.608360 1 C dxz
Vector 65 Occ=0.000000D+00 E= 8.240393D-01
MO Center= -7.4D-01, -1.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.143547 1 C s 72 -2.578803 3 C s
44 2.207969 2 O px 101 -2.182526 4 O s
118 1.945159 5 H s 40 -1.871521 2 O px
73 1.827016 3 C px 64 1.592851 3 C s
98 1.364880 4 O px 10 1.342159 1 C s
Vector 66 Occ=0.000000D+00 E= 8.537562D-01
MO Center= 9.9D-01, 3.9D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.092858 4 O s 43 3.047116 2 O s
98 2.895672 4 O px 64 2.361931 3 C s
73 2.167926 3 C px 69 1.717038 3 C px
97 -1.566203 4 O s 87 1.444711 3 C dzz
39 -1.414914 2 O s 10 -1.402088 1 C s
Vector 67 Occ=0.000000D+00 E= 8.601104D-01
MO Center= 5.9D-01, 4.0D-01, -4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.039904 4 O s 72 -2.757880 3 C s
39 2.346411 2 O s 10 -2.300756 1 C s
40 -2.113885 2 O px 68 -1.703394 3 C s
100 1.389850 4 O pz 99 -1.231934 4 O py
69 -1.169445 3 C px 11 -1.064836 1 C px
Vector 68 Occ=0.000000D+00 E= 8.730783D-01
MO Center= -7.2D-01, -2.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.813814 6 H s 138 -1.813317 7 H s
12 1.624597 1 C py 130 -1.574432 6 H s
140 1.574538 7 H s 13 1.440095 1 C pz
16 -1.184490 1 C py 17 -1.050628 1 C pz
27 0.907481 1 C dyy 29 -0.907922 1 C dzz
Vector 69 Occ=0.000000D+00 E= 8.886031D-01
MO Center= -1.2D-01, -8.6D-02, 9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.829749 3 C s 10 -4.022435 1 C s
14 -2.608300 1 C s 40 -2.295063 2 O px
39 -1.917129 2 O s 46 1.560775 2 O pz
72 1.492600 3 C s 43 -1.484981 2 O s
101 -1.438208 4 O s 11 -1.403765 1 C px
Vector 70 Occ=0.000000D+00 E= 9.098379D-01
MO Center= -5.1D-01, -2.3D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.159021 4 O s 68 6.614555 3 C s
43 -3.872085 2 O s 118 2.478693 5 H s
72 2.268023 3 C s 13 -2.140206 1 C pz
28 1.941805 1 C dyz 42 1.908475 2 O pz
12 1.897788 1 C py 41 -1.691959 2 O py
Vector 71 Occ=0.000000D+00 E= 9.529685D-01
MO Center= -2.5D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.557870 1 C dxy 41 -1.388608 2 O py
26 1.381194 1 C dxz 42 -1.231497 2 O pz
45 0.826166 2 O py 130 -0.799579 6 H s
140 0.799960 7 H s 46 0.732174 2 O pz
134 0.683648 6 H px 144 -0.683315 7 H px
Vector 72 Occ=0.000000D+00 E= 9.775664D-01
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.774610 1 C s 14 6.494689 1 C s
11 4.625016 1 C px 97 -3.211659 4 O s
43 -3.182336 2 O s 40 2.272799 2 O px
44 2.036160 2 O px 119 -2.031346 5 H s
6 -1.910421 1 C s 69 1.770558 3 C px
Vector 73 Occ=0.000000D+00 E= 1.084436D+00
MO Center= -4.2D-01, -1.4D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.382103 3 C s 97 6.357121 4 O s
69 -4.576425 3 C px 39 -4.329290 2 O s
43 -4.249650 2 O s 64 -3.936329 3 C s
40 2.904620 2 O px 87 -2.633458 3 C dzz
85 -2.437312 3 C dyy 71 2.133385 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.090786D+00
MO Center= -1.5D+00, -4.4D-01, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.696263 1 C dyy 29 -1.694897 1 C dzz
125 1.307700 5 H py 126 1.160085 5 H pz
12 -1.142916 1 C py 129 -1.098524 6 H s
139 1.101915 7 H s 13 -1.008444 1 C pz
25 0.846973 1 C dxy 146 0.813098 7 H pz
Vector 75 Occ=0.000000D+00 E= 1.129828D+00
MO Center= -1.5D+00, -1.5D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.223726 4 O s 28 -3.745401 1 C dyz
43 -3.727176 2 O s 69 -3.502922 3 C px
71 2.583984 3 C pz 101 2.522679 4 O s
39 -2.471025 2 O s 70 -2.290264 3 C py
64 -1.397957 3 C s 146 1.277203 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.185762D+00
MO Center= 5.6D-01, 3.2D-01, -3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.748720 3 C s 39 13.633116 2 O s
97 -10.531146 4 O s 101 -9.853986 4 O s
69 9.484745 3 C px 71 -7.098825 3 C pz
70 6.291771 3 C py 64 -5.530609 3 C s
87 -4.069989 3 C dzz 82 -4.025367 3 C dxx
Vector 77 Occ=0.000000D+00 E= 1.189830D+00
MO Center= -1.8D+00, -3.1D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.427763 6 H s 138 -3.429309 7 H s
12 3.027412 1 C py 13 2.681106 1 C pz
129 2.288262 6 H s 139 -2.289138 7 H s
145 2.130652 7 H py 136 2.071164 6 H pz
8 1.658453 1 C py 130 -1.520288 6 H s
Vector 78 Occ=0.000000D+00 E= 1.198673D+00
MO Center= -1.6D+00, -3.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.861682 1 C s 118 3.651652 5 H s
13 -2.414101 1 C pz 119 2.415070 5 H s
12 2.140231 1 C py 28 2.105493 1 C dyz
39 1.861675 2 O s 126 -1.833676 5 H pz
125 1.625797 5 H py 129 -1.594437 6 H s
Vector 79 Occ=0.000000D+00 E= 1.240873D+00
MO Center= -1.3D+00, -3.2D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.338236 1 C s 68 9.095886 3 C s
6 -7.659715 1 C s 43 -7.406043 2 O s
27 -6.236368 1 C dyy 29 -6.202492 1 C dzz
24 -5.197193 1 C dxx 97 4.448813 4 O s
64 -3.346464 3 C s 82 -2.690872 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.262820D+00
MO Center= 7.3D-02, -7.0D-02, 7.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.188166 3 C s 43 -10.755628 2 O s
97 10.569068 4 O s 64 -8.431887 3 C s
69 -6.868248 3 C px 10 -6.751447 1 C s
82 -6.016007 3 C dxx 87 -5.864666 3 C dzz
85 -5.817958 3 C dyy 39 -5.764280 2 O s
Vector 81 Occ=0.000000D+00 E= 1.295642D+00
MO Center= 1.1D+00, 4.9D-01, -5.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.824717 4 O dxy 113 0.730715 4 O dxz
25 -0.719826 1 C dxy 26 -0.637958 1 C dxz
114 -0.626173 4 O dyy 116 0.625830 4 O dzz
12 -0.609951 1 C py 128 -0.572380 6 H s
138 0.571646 7 H s 13 -0.540469 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.337464D+00
MO Center= 1.1D+00, 4.8D-01, -5.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.716106 1 C s 68 -2.521506 3 C s
10 2.176743 1 C s 39 -2.155726 2 O s
115 -1.284003 4 O dyz 6 1.246592 1 C s
64 1.214090 3 C s 40 1.197615 2 O px
11 1.115486 1 C px 24 0.949645 1 C dxx
Vector 83 Occ=0.000000D+00 E= 1.357741D+00
MO Center= -1.6D+00, -2.7D-01, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.680184 1 C s 10 -5.100831 1 C s
27 4.710804 1 C dyy 29 4.680596 1 C dzz
14 3.979925 1 C s 128 -3.618323 6 H s
138 -3.618922 7 H s 11 -3.565249 1 C px
118 -3.382620 5 H s 145 2.404528 7 H py
Vector 84 Occ=0.000000D+00 E= 1.530735D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.247240 1 C dxy 26 1.104971 1 C dxz
12 0.804434 1 C py 41 -0.795827 2 O py
13 0.713474 1 C pz 54 0.715156 2 O dxy
56 -0.711790 2 O dyy 58 0.711773 2 O dzz
42 -0.705195 2 O pz 128 0.680432 6 H s
Vector 85 Occ=0.000000D+00 E= 1.548052D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.913072 3 C s 10 1.811588 1 C s
6 -1.667494 1 C s 64 -1.559627 3 C s
24 -1.549011 1 C dxx 57 -1.554930 2 O dyz
97 1.422596 4 O s 40 -1.380281 2 O px
43 -1.319936 2 O s 82 -1.319104 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.665787D+00
MO Center= 3.7D-01, -4.1D-02, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.216091 2 O dxy 55 1.077836 2 O dxz
25 0.968914 1 C dxy 26 0.858738 1 C dxz
128 -0.505973 6 H s 138 0.505708 7 H s
112 -0.496087 4 O dxy 114 -0.464439 4 O dyy
116 0.464447 4 O dzz 113 -0.439639 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.752396D+00
MO Center= -3.9D-02, -1.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.011811 2 O s 43 1.759573 2 O s
11 -1.473221 1 C px 40 -1.442305 2 O px
68 -1.349714 3 C s 24 -1.338308 1 C dxx
14 -1.273532 1 C s 6 -1.259809 1 C s
58 -0.837127 2 O dzz 35 -0.811764 2 O s
Vector 88 Occ=0.000000D+00 E= 2.053017D+00
MO Center= 4.5D-01, 5.3D-02, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.327208 4 O s 39 9.046603 2 O s
84 8.355993 3 C dxz 64 -7.829157 3 C s
82 -7.836533 3 C dxx 83 -7.405883 3 C dxy
86 4.812784 3 C dyz 87 -4.148213 3 C dzz
85 -3.565805 3 C dyy 98 -3.388014 4 O px
Vector 89 Occ=0.000000D+00 E= 2.111790D+00
MO Center= 6.9D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.341443 2 O s 86 4.433698 3 C dyz
64 -4.358675 3 C s 40 3.605637 2 O px
84 3.581533 3 C dxz 87 -3.420288 3 C dzz
83 -3.176029 3 C dxy 85 -2.885025 3 C dyy
97 2.841083 4 O s 98 -2.662359 4 O px
Vector 90 Occ=0.000000D+00 E= 2.121173D+00
MO Center= 8.6D-01, 2.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.728516 3 C dxy 84 2.421143 3 C dxz
85 1.731238 3 C dyy 87 -1.733836 3 C dzz
99 -1.537681 4 O py 41 1.450278 2 O py
100 -1.362876 4 O pz 42 1.284573 2 O pz
112 1.231559 4 O dxy 113 1.091455 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.198766D+00
MO Center= 3.0D-01, -1.3D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.309079 2 O s 68 -5.791314 3 C s
43 3.183816 2 O s 69 2.535457 3 C px
40 1.903107 2 O px 71 -1.906499 3 C pz
42 -1.885095 2 O pz 70 1.689681 3 C py
41 1.670764 2 O py 55 -1.567563 2 O dxz
Vector 92 Occ=0.000000D+00 E= 2.321798D+00
MO Center= -1.4D+00, -5.2D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.538263 6 H s 138 -2.537508 7 H s
12 1.389464 1 C py 13 1.232658 1 C pz
127 -1.034887 6 H s 137 1.034609 7 H s
136 0.865623 6 H pz 145 0.866436 7 H py
8 0.674539 1 C py 16 -0.613471 1 C py
Vector 93 Occ=0.000000D+00 E= 2.383961D+00
MO Center= 1.2D+00, 4.5D-01, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.080900 4 O s 39 -8.812621 2 O s
69 -7.116820 3 C px 43 -6.191160 2 O s
101 5.437822 4 O s 71 5.249416 3 C pz
70 -4.652403 3 C py 98 -3.352916 4 O px
65 -2.456150 3 C px 40 -2.307172 2 O px
Vector 94 Occ=0.000000D+00 E= 2.509452D+00
MO Center= -1.3D+00, -3.5D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.397383 4 O s 82 -3.747365 3 C dxx
118 3.670809 5 H s 64 -3.097095 3 C s
84 2.979411 3 C dxz 83 -2.640718 3 C dxy
39 1.941241 2 O s 14 -1.738182 1 C s
13 -1.696236 1 C pz 12 1.505242 1 C py
Vector 95 Occ=0.000000D+00 E= 2.523721D+00
MO Center= 4.6D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.428617 3 C py 67 1.265235 3 C pz
128 -1.041782 6 H s 138 1.039904 7 H s
62 -0.911986 3 C py 70 -0.845843 3 C py
63 -0.807668 3 C pz 71 -0.749404 3 C pz
12 -0.739146 1 C py 13 -0.657287 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.538184D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.167914 3 C px 97 -1.791370 4 O s
10 -1.686925 1 C s 39 1.602507 2 O s
67 -1.429141 3 C pz 66 1.265437 3 C py
101 -1.146202 4 O s 43 0.954700 2 O s
98 0.945904 4 O px 65 -0.915625 3 C px
Vector 97 Occ=0.000000D+00 E= 2.694424D+00
MO Center= -3.7D-01, -3.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.010639 2 O s 14 2.972154 1 C s
43 -2.568850 2 O s 58 -2.324524 2 O dzz
56 -2.297665 2 O dyy 53 -2.199226 2 O dxx
101 -1.622360 4 O s 10 1.363225 1 C s
35 -1.365164 2 O s 97 1.192179 4 O s
Vector 98 Occ=0.000000D+00 E= 2.757667D+00
MO Center= -1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.610472 1 C s 118 -3.946494 5 H s
128 -3.922422 6 H s 138 -3.922245 7 H s
14 -3.766546 1 C s 39 -2.984424 2 O s
27 2.551101 1 C dyy 29 2.543157 1 C dzz
24 2.307977 1 C dxx 145 1.458087 7 H py
Vector 99 Occ=0.000000D+00 E= 2.821424D+00
MO Center= 1.3D+00, 5.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.819618 4 O s 39 -3.088787 2 O s
111 -2.528690 4 O dxx 116 -2.427174 4 O dzz
114 -2.391341 4 O dyy 93 -1.767391 4 O s
65 1.731798 3 C px 101 -1.488074 4 O s
69 -1.453121 3 C px 67 -1.230855 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.831390D+00
MO Center= 3.1D-01, 9.3D-02, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.966957 3 C dxy 78 0.857359 3 C dxz
128 0.691246 6 H s 138 -0.690274 7 H s
79 -0.576946 3 C dyy 81 0.576866 3 C dzz
27 0.458575 1 C dyy 29 -0.458869 1 C dzz
85 0.351274 3 C dyy 87 -0.351117 3 C dzz
Vector 101 Occ=0.000000D+00 E= 2.878963D+00
MO Center= -1.6D+00, -2.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.043943 6 H s 138 -2.044669 7 H s
25 -0.981256 1 C dxy 12 0.972972 1 C py
8 0.871774 1 C py 19 0.873381 1 C dxy
26 -0.869548 1 C dxz 13 0.862363 1 C pz
27 0.795908 1 C dyy 29 -0.795730 1 C dzz
Vector 102 Occ=0.000000D+00 E= 2.908254D+00
MO Center= -1.1D+00, -1.6D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.577874 6 H s 138 2.577434 7 H s
6 -1.681780 1 C s 39 1.546646 2 O s
28 -1.446319 1 C dyz 27 -1.137410 1 C dyy
82 -1.038794 3 C dxx 29 -0.963065 1 C dzz
84 0.856193 3 C dxz 43 0.779629 2 O s
Vector 103 Occ=0.000000D+00 E= 2.945032D+00
MO Center= -5.1D-01, -8.6D-02, 9.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.564470 4 O s 118 -3.462815 5 H s
6 2.502402 1 C s 128 -2.191767 6 H s
138 -2.192088 7 H s 39 -1.727392 2 O s
29 1.565845 1 C dzz 27 1.438883 1 C dyy
10 1.282237 1 C s 69 -1.215748 3 C px
Vector 104 Occ=0.000000D+00 E= 3.036060D+00
MO Center= -2.0D-01, -6.3D-02, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.334196 1 C dyz 43 1.219642 2 O s
10 -1.135415 1 C s 6 1.050903 1 C s
128 -0.969020 6 H s 138 -0.968535 7 H s
7 -0.860390 1 C px 65 0.770764 3 C px
76 -0.762235 3 C dxx 27 0.707456 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.068744D+00
MO Center= -3.9D-01, -1.5D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.967261 1 C dxy 26 0.857362 1 C dxz
19 -0.675866 1 C dxy 79 0.674227 3 C dyy
81 -0.673774 3 C dzz 20 -0.599035 1 C dxz
54 0.399792 2 O dxy 8 -0.394832 1 C py
12 0.375227 1 C py 21 -0.356780 1 C dyy
Vector 106 Occ=0.000000D+00 E= 3.096026D+00
MO Center= -9.7D-01, -1.7D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.831870 4 O s 10 4.560850 1 C s
40 3.114868 2 O px 69 2.779646 3 C px
11 2.554519 1 C px 6 -2.249990 1 C s
71 -1.951768 3 C pz 29 -1.797024 1 C dzz
27 -1.757303 1 C dyy 70 1.729805 3 C py
Vector 107 Occ=0.000000D+00 E= 3.161394D+00
MO Center= -1.5D-01, 4.8D-03, -5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.044451 3 C dxy 78 0.925667 3 C dxz
27 -0.708246 1 C dyy 29 0.707680 1 C dzz
128 -0.518820 6 H s 138 0.519554 7 H s
19 0.506518 1 C dxy 25 -0.498980 1 C dxy
20 0.448315 1 C dxz 26 -0.441382 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.219616D+00
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.035520 4 O s 39 -4.779446 2 O s
69 -3.014042 3 C px 64 -1.662717 3 C s
71 1.654190 3 C pz 14 1.596261 1 C s
43 -1.500077 2 O s 70 -1.466271 3 C py
98 -1.388876 4 O px 26 1.274608 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.277676D+00
MO Center= -9.2D-01, -2.5D-01, 2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.081489 4 O s 39 8.010029 2 O s
69 4.358431 3 C px 118 3.127981 5 H s
71 -3.091302 3 C pz 43 2.727364 2 O s
70 2.739737 3 C py 9 -2.090514 1 C pz
65 1.986234 3 C px 28 1.869251 1 C dyz
Vector 110 Occ=0.000000D+00 E= 3.308910D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.357222 6 H s 138 -3.357867 7 H s
8 2.673063 1 C py 9 2.369028 1 C pz
12 1.971876 1 C py 13 1.747804 1 C pz
145 1.582831 7 H py 136 1.545855 6 H pz
27 1.388116 1 C dyy 29 -1.388033 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.398514D+00
MO Center= 1.8D-02, -2.4D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.760437 2 O s 97 -7.539612 4 O s
69 4.600039 3 C px 71 -3.473042 3 C pz
68 3.373027 3 C s 101 -3.102857 4 O s
70 3.078021 3 C py 65 3.008210 3 C px
42 -2.349563 2 O pz 41 2.082332 2 O py
Vector 112 Occ=0.000000D+00 E= 3.472618D+00
MO Center= -8.2D-01, -1.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.945545 4 O s 68 -1.731745 3 C s
28 1.448150 1 C dyz 40 -1.447644 2 O px
14 1.432356 1 C s 39 -1.417708 2 O s
128 -1.338646 6 H s 138 -1.338007 7 H s
13 -1.193320 1 C pz 53 1.192428 2 O dxx
Vector 113 Occ=0.000000D+00 E= 3.552359D+00
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.728784 7 H pz 132 0.704931 6 H py
122 -0.531204 5 H py 146 -0.525764 7 H pz
135 -0.507527 6 H py 123 -0.470946 5 H pz
125 0.389757 5 H py 126 0.345458 5 H pz
133 -0.241889 6 H pz 136 0.182949 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.647265D+00
MO Center= -3.3D-01, -1.0D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.262513 2 O s 97 -2.445945 4 O s
84 2.409970 3 C dxz 83 -2.135939 3 C dxy
68 -1.698191 3 C s 69 1.589413 3 C px
86 1.494239 3 C dyz 28 -1.307612 1 C dyz
71 -1.239491 3 C pz 78 -1.146922 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.686095D+00
MO Center= -1.8D+00, -5.8D-02, 6.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.770544 6 H px 141 -0.770394 7 H px
134 -0.617032 6 H px 144 0.616921 7 H px
25 -0.582078 1 C dxy 19 0.526486 1 C dxy
26 -0.516001 1 C dxz 12 -0.487305 1 C py
20 0.466785 1 C dxz 13 -0.431823 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.811410D+00
MO Center= -1.2D+00, -1.2D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.572063 2 O s 68 -3.705838 3 C s
84 2.019864 3 C dxz 43 2.002936 2 O s
69 1.833798 3 C px 83 -1.790054 3 C dxy
71 -1.274825 3 C pz 28 -1.209143 1 C dyz
82 -1.165112 3 C dxx 86 1.148635 3 C dyz
Vector 117 Occ=0.000000D+00 E= 3.835815D+00
MO Center= -1.9D+00, -5.3D-01, 5.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.770050 1 C py 125 -0.712993 5 H py
122 0.705187 5 H py 13 0.681910 1 C pz
126 -0.632199 5 H pz 123 0.625380 5 H pz
25 -0.537132 1 C dxy 19 0.516212 1 C dxy
129 0.499728 6 H s 139 -0.499791 7 H s
Vector 118 Occ=0.000000D+00 E= 3.841274D+00
MO Center= -1.8D+00, -1.9D-02, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.064057 1 C s 28 0.951303 1 C dyz
13 0.826723 1 C pz 97 0.822202 4 O s
143 0.785207 7 H pz 146 -0.780658 7 H pz
132 -0.771108 6 H py 135 0.751882 6 H py
12 -0.731944 1 C py 119 -0.575101 5 H s
Vector 119 Occ=0.000000D+00 E= 3.901127D+00
MO Center= -1.6D+00, -4.6D-01, 5.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.173786 3 C s 39 2.987387 2 O s
43 2.197929 2 O s 97 -1.520089 4 O s
10 -1.350080 1 C s 69 1.321844 3 C px
71 -1.189431 3 C pz 11 -1.094998 1 C px
70 1.054141 3 C py 84 0.912937 3 C dxz
Vector 120 Occ=0.000000D+00 E= 4.267276D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.998852 1 C s 14 2.007702 1 C s
27 1.674881 1 C dyy 29 1.659130 1 C dzz
118 -1.136091 5 H s 10 -1.091940 1 C s
128 -1.081823 6 H s 138 -1.081907 7 H s
39 -1.016686 2 O s 145 0.924550 7 H py
Vector 121 Occ=0.000000D+00 E= 4.692411D+00
MO Center= 4.5D-01, -7.2D-02, 8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.006082 2 O py 38 0.891576 2 O pz
41 -0.815780 2 O py 33 -0.791740 2 O py
42 -0.722934 2 O pz 34 -0.701628 2 O pz
95 0.671794 4 O py 96 0.595356 4 O pz
91 -0.533461 4 O py 130 -0.500447 6 H s
Vector 122 Occ=0.000000D+00 E= 4.767750D+00
MO Center= 1.2D+00, 4.9D-01, -5.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.012956 4 O px 72 0.870835 3 C s
96 0.826150 4 O pz 90 -0.799649 4 O px
95 -0.731868 4 O py 40 -0.680459 2 O px
92 -0.643074 4 O pz 68 0.629344 3 C s
98 -0.614989 4 O px 73 -0.595078 3 C px
Vector 123 Occ=0.000000D+00 E= 4.774380D+00
MO Center= 9.4D-01, 3.3D-01, -3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.970208 4 O py 96 0.859562 4 O pz
91 -0.770632 4 O py 92 -0.682747 4 O pz
37 -0.625380 2 O py 38 -0.554282 2 O pz
33 0.493988 2 O py 99 -0.463801 4 O py
34 0.437820 2 O pz 100 -0.410863 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.786089D+00
MO Center= -1.6D+00, -5.9D-02, 6.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.128223 1 C py 9 1.000136 1 C pz
128 0.948022 6 H s 138 -0.948083 7 H s
142 0.854094 7 H py 133 0.821517 6 H pz
21 0.679156 1 C dyy 23 -0.679204 1 C dzz
19 -0.475972 1 C dxy 129 -0.441170 6 H s
Vector 125 Occ=0.000000D+00 E= 4.830669D+00
MO Center= -1.5D+00, -4.5D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.255377 5 H s 39 1.193672 2 O s
22 -1.183487 1 C dyz 9 1.170616 1 C pz
68 1.158798 3 C s 8 -1.037775 1 C py
82 -0.810603 3 C dxx 64 -0.789052 3 C s
123 0.739373 5 H pz 28 -0.671280 1 C dyz
Vector 126 Occ=0.000000D+00 E= 4.859703D+00
MO Center= -1.7D-01, -2.6D-01, 2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.935124 2 O s 10 1.792066 1 C s
68 1.609121 3 C s 72 1.066720 3 C s
36 -1.023777 2 O px 39 -1.010561 2 O s
32 0.809344 2 O px 97 0.811027 4 O s
38 -0.762293 2 O pz 69 -0.750575 3 C px
Vector 127 Occ=0.000000D+00 E= 5.725376D+00
MO Center= 5.5D-01, -9.3D-03, 1.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.967638 3 C px 67 -1.443773 3 C pz
36 1.354750 2 O px 68 1.354416 3 C s
66 1.279573 3 C py 64 -1.260991 3 C s
97 1.246222 4 O s 38 -1.017100 2 O pz
43 -1.015558 2 O s 94 0.908191 4 O px
Vector 128 Occ=0.000000D+00 E= 6.346181D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.119327 3 C s 97 -6.190283 4 O s
82 5.439877 3 C dxx 84 -5.095679 3 C dxz
39 -4.570673 2 O s 83 4.516182 3 C dxy
68 -3.931241 3 C s 87 3.728316 3 C dzz
85 3.335168 3 C dyy 86 -3.248612 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.409018D+00
MO Center= 1.5D+00, 6.1D-01, -6.9D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.924659 4 O dxy 107 0.819271 4 O dxz
108 -0.712841 4 O dyy 110 0.712916 4 O dzz
112 -0.459083 4 O dxy 113 -0.406728 4 O dxz
114 0.352703 4 O dyy 116 -0.352765 4 O dzz
48 -0.292880 2 O dxy 49 -0.259517 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.420773D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518902 4 O dyz 10 0.820884 1 C s
115 -0.773767 4 O dyz 107 -0.693149 4 O dxz
106 0.613981 4 O dxy 39 -0.580316 2 O s
105 -0.407592 4 O dxx 43 -0.401346 2 O s
11 0.363890 1 C px 113 0.331421 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.575241D+00
MO Center= 1.9D-01, -2.2D-01, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.814896 2 O dyy 52 -0.814996 2 O dzz
106 -0.593561 4 O dxy 48 -0.584451 2 O dxy
107 -0.525727 4 O dxz 49 -0.517204 2 O dxz
56 -0.508490 2 O dyy 58 0.508442 2 O dzz
128 0.447475 6 H s 138 -0.447191 7 H s
Vector 132 Occ=0.000000D+00 E= 6.592074D+00
MO Center= 2.0D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.666416 2 O s 64 -2.045622 3 C s
82 -1.805257 3 C dxx 51 1.685123 2 O dyz
84 1.451737 3 C dxz 97 1.362375 4 O s
83 -1.286866 3 C dxy 57 -1.189218 2 O dyz
68 1.173039 3 C s 87 -1.106322 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.669675D+00
MO Center= 5.0D-01, -3.2D-02, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.187226 2 O dxy 49 1.052316 2 O dxz
54 -0.821224 2 O dxy 55 -0.727922 2 O dxz
106 -0.522569 4 O dxy 108 -0.476011 4 O dyy
110 0.475925 4 O dzz 107 -0.463192 4 O dxz
112 0.358364 4 O dxy 114 0.320059 4 O dyy
Vector 134 Occ=0.000000D+00 E= 6.830070D+00
MO Center= 1.2D+00, 4.0D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.739496 2 O s 105 0.892896 4 O dxx
43 0.862182 2 O s 97 -0.844920 4 O s
109 0.847614 4 O dyz 40 -0.765722 2 O px
111 -0.754859 4 O dxx 98 0.746573 4 O px
115 -0.654366 4 O dyz 86 -0.638220 3 C dyz
Vector 135 Occ=0.000000D+00 E= 6.959274D+00
MO Center= 8.6D-01, 2.0D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.107523 3 C dxy 84 0.981366 3 C dxz
106 -0.884326 4 O dxy 112 0.875546 4 O dxy
107 -0.783505 4 O dxz 113 0.775600 4 O dxz
85 0.721699 3 C dyy 87 -0.721383 3 C dzz
54 0.677867 2 O dxy 48 -0.666018 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.018238D+00
MO Center= 5.0D-01, -2.3D-02, 2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.272049 4 O s 39 4.028412 2 O s
69 3.010668 3 C px 43 2.335749 2 O s
71 -2.171254 3 C pz 101 -2.170350 4 O s
40 1.931675 2 O px 70 1.924334 3 C py
65 1.807987 3 C px 55 -1.604152 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.098617D+00
MO Center= 8.4D-01, 2.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.440892 3 C s 97 2.331113 4 O s
64 1.241081 3 C s 79 -1.099008 3 C dyy
81 -1.049247 3 C dzz 82 -1.049350 3 C dxx
43 -1.017694 2 O s 85 -0.979794 3 C dyy
87 -0.925375 3 C dzz 76 -0.905852 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.136167D+00
MO Center= 1.7D-01, -2.3D-01, 2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.027727 2 O s 68 1.215773 3 C s
47 -1.095755 2 O dxx 53 1.039980 2 O dxx
6 -1.017007 1 C s 86 0.921532 3 C dyz
87 -0.889943 3 C dzz 85 -0.778310 3 C dyy
58 -0.737158 2 O dzz 56 -0.684585 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.519815D+00
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.652903 1 C s 6 6.292737 1 C s
18 -3.167610 1 C dxx 21 -3.171321 1 C dyy
23 -3.171020 1 C dzz 27 -2.640861 1 C dyy
29 -2.646341 1 C dzz 24 -2.624549 1 C dxx
2 -1.798127 1 C s 68 -1.213341 3 C s
Vector 140 Occ=0.000000D+00 E= 8.677106D+00
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.871203 3 C s 64 4.274493 3 C s
82 -3.911847 3 C dxx 87 -3.589861 3 C dzz
85 -3.515378 3 C dyy 76 -3.093767 3 C dxx
81 -3.030158 3 C dzz 79 -3.013556 3 C dyy
43 -2.511612 2 O s 60 -1.696698 3 C s
Vector 141 Occ=0.000000D+00 E= 1.742527D+01
MO Center= 1.1D+00, 3.3D-01, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.408759 4 O s 97 5.160895 4 O s
35 4.659663 2 O s 108 -2.731780 4 O dyy
110 -2.730232 4 O dzz 105 -2.714780 4 O dxx
39 2.196654 2 O s 114 -2.177992 4 O dyy
116 -2.168241 4 O dzz 111 -2.142278 4 O dxx
Vector 142 Occ=0.000000D+00 E= 1.754860D+01
MO Center= 4.8D-01, -5.5D-02, 6.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.256542 2 O s 97 -6.422250 4 O s
35 5.999662 2 O s 93 -3.985811 4 O s
50 -2.739043 2 O dyy 52 -2.740346 2 O dzz
47 -2.721538 2 O dxx 69 2.595289 3 C px
53 -2.481735 2 O dxx 56 -2.444996 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.469453D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.961784 1 C s 6 5.553235 1 C s
2 -4.488706 1 C s 24 -2.887794 1 C dxx
27 -2.793765 1 C dyy 29 -2.798582 1 C dzz
18 -2.742367 1 C dxx 21 -2.726010 1 C dyy
23 -2.725541 1 C dzz 1 2.531082 1 C s
Vector 144 Occ=0.000000D+00 E= 3.514704D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.437280 3 C s 64 5.005228 3 C s
60 -4.541711 3 C s 85 -3.389667 3 C dyy
87 -3.333522 3 C dzz 82 -3.171345 3 C dxx
43 -3.154620 2 O s 79 -2.775393 3 C dyy
81 -2.759327 3 C dzz 76 -2.690102 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.694135D+01
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.562689 4 O s 93 4.595213 4 O s
89 -3.754044 4 O s 35 2.993985 2 O s
88 2.341648 4 O s 31 -2.207934 2 O s
114 -2.108928 4 O dyy 116 -2.099406 4 O dzz
111 -2.073956 4 O dxx 105 -2.033498 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.763900D+01
MO Center= 3.6D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.576854 2 O s 97 -6.310090 4 O s
35 4.336030 2 O s 31 -3.803138 2 O s
69 2.777078 3 C px 53 -2.439150 2 O dxx
56 -2.386651 2 O dyy 58 -2.383081 2 O dzz
30 2.352463 2 O s 93 -2.322207 4 O s
center of mass
--------------
x = 0.27122591 y = 0.06978139 z = -0.07872913
moments of inertia (a.u.)
------------------
105.413166637772 -94.138778998669 106.208701324172
-94.138778998669 377.489303492971 46.334812747316
106.208701324172 46.334812747316 366.277617619302
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.097444 -1.904885 -1.904885 2.712326
1 0 1 0 -0.121386 -0.697096 -0.697096 1.272805
1 0 0 1 0.136900 0.786545 0.786545 -1.436190
2 2 0 0 -7.749283 -94.201693 -94.201693 180.654103
2 1 1 0 1.084163 -24.739288 -24.739288 50.562739
2 1 0 1 -1.222993 27.911104 27.911104 -57.045200
2 0 2 0 -14.171741 -20.614531 -20.614531 27.057320
2 0 1 1 -0.027724 11.872639 11.872639 -23.773002
2 0 0 2 -14.165168 -23.487309 -23.487309 32.809449
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-113902-perm/dft-b3lyp-113902.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 137.6 date: Fri Dec 18 14:24:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 139.0
Time prior to 1st pass: 139.1
Total DFT energy = -228.205758757130
One electron energy = -522.362772392461
Coulomb energy = 211.595508857265
Exchange-Corr. energy = -28.795740096635
Nuclear repulsion energy = 111.357244874701
Numeric. integr. density = 29.999998980662
Total iterative time = 3.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.071752 -0.544274 0.613977 0.002233 0.000192 -0.000217
2 O -0.119629 -0.763727 0.861794 0.000000 0.000000 0.000000
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 144.9 date: Fri Dec 18 14:24:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 146.1
Time prior to 1st pass: 146.1
Total DFT energy = -228.205758544886
One electron energy = -522.107983521585
Coulomb energy = 211.478941381689
Exchange-Corr. energy = -28.796065724865
Nuclear repulsion energy = 111.219349319875
Numeric. integr. density = 29.999999300998
Total iterative time = 3.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.091752 -0.544274 0.613977 -0.002214 -0.000256 0.000289
2 O -0.119629 -0.763727 0.861794 0.000000 0.000000 0.000000
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 152.1 date: Fri Dec 18 14:24:44 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 153.3
Time prior to 1st pass: 153.3
Total DFT energy = -228.205738257799
One electron energy = -522.239478345971
Coulomb energy = 211.539369441154
Exchange-Corr. energy = -28.795941559472
Nuclear repulsion energy = 111.290312206491
Numeric. integr. density = 29.999999176602
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.534274 0.613977 0.000180 0.006349 0.000029
2 O -0.119629 -0.763727 0.861794 0.000000 0.000000 0.000000
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 157.9 date: Fri Dec 18 14:24:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 159.0
Time prior to 1st pass: 159.0
Total DFT energy = -228.205737973460
One electron energy = -522.230455599371
Coulomb energy = 211.534710693131
Exchange-Corr. energy = -28.795875370601
Nuclear repulsion energy = 111.285882303381
Numeric. integr. density = 29.999999186031
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.554274 0.613977 -0.000266 -0.006311 0.000100
2 O -0.119629 -0.763727 0.861794 0.000000 0.000000 0.000000
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 163.5 date: Fri Dec 18 14:24:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 164.6
Time prior to 1st pass: 164.6
Total DFT energy = -228.205737840717
One electron energy = -522.229885190141
Coulomb energy = 211.534415075216
Exchange-Corr. energy = -28.795870988371
Nuclear repulsion energy = 111.285603262579
Numeric. integr. density = 29.999999185313
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.623977 -0.000296 -0.000110 0.006336
2 O -0.119629 -0.763727 0.861794 0.000000 0.000000 0.000000
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 169.1 date: Fri Dec 18 14:25:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 170.3
Time prior to 1st pass: 170.3
Total DFT energy = -228.205738296622
One electron energy = -522.240052059887
Coulomb energy = 211.539666070126
Exchange-Corr. energy = -28.795945666408
Nuclear repulsion energy = 111.290593359548
Numeric. integr. density = 29.999999176211
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.603977 0.000208 -0.000039 -0.006338
2 O -0.119629 -0.763727 0.861794 0.000000 0.000000 0.000000
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 175.1 date: Fri Dec 18 14:25:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 176.2
Time prior to 1st pass: 176.2
Total DFT energy = -228.205741279373
One electron energy = -522.280180847615
Coulomb energy = 211.562682545540
Exchange-Corr. energy = -28.797772235040
Nuclear repulsion energy = 111.309529257741
Numeric. integr. density = 29.999999422213
Total iterative time = 3.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000349 0.000159 -0.000179
2 O -0.109629 -0.763727 0.861794 0.005651 0.002360 -0.002662
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 182.3 date: Fri Dec 18 14:25:14 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 183.4
Time prior to 1st pass: 183.4
Total DFT energy = -228.205742443381
One electron energy = -522.191215584376
Coulomb energy = 211.512138257904
Exchange-Corr. energy = -28.794082248601
Nuclear repulsion energy = 111.267417131693
Numeric. integr. density = 29.999998863808
Total iterative time = 3.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000341 -0.000224 0.000253
2 O -0.129629 -0.763727 0.861794 -0.005523 -0.002224 0.002510
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 189.5 date: Fri Dec 18 14:25:21 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 190.6
Time prior to 1st pass: 190.6
Total DFT energy = -228.205758691252
One electron energy = -522.360573470844
Coulomb energy = 211.600360851027
Exchange-Corr. energy = -28.798322268064
Nuclear repulsion energy = 111.352776196629
Numeric. integr. density = 29.999999180864
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000114 -0.000361 0.000030
2 O -0.119629 -0.753727 0.861794 0.002371 0.002186 -0.001962
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 196.6 date: Fri Dec 18 14:25:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 197.7
Time prior to 1st pass: 197.7
Total DFT energy = -228.205759282677
One electron energy = -522.108977271215
Coulomb energy = 211.473499188897
Exchange-Corr. energy = -28.793478587459
Nuclear repulsion energy = 111.223197387101
Numeric. integr. density = 29.999999121291
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000159 0.000305 0.000036
2 O -0.119629 -0.773727 0.861794 -0.002219 -0.002136 0.001875
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 203.8 date: Fri Dec 18 14:25:36 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 204.9
Time prior to 1st pass: 204.9
Total DFT energy = -228.205757014803
One electron energy = -522.092939632188
Coulomb energy = 211.465433596055
Exchange-Corr. energy = -28.793174861579
Nuclear repulsion energy = 111.214923882909
Numeric. integr. density = 29.999999118556
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000177 -0.000032 -0.000300
2 O -0.119629 -0.763727 0.871794 -0.002505 -0.001874 0.002592
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 211.0 date: Fri Dec 18 14:25:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 212.1
Time prior to 1st pass: 212.1
Total DFT energy = -228.205756320243
One electron energy = -522.376780409638
Coulomb energy = 211.608513978425
Exchange-Corr. energy = -28.798631338617
Nuclear repulsion energy = 111.361141449587
Numeric. integr. density = 29.999999186182
Total iterative time = 3.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000132 -0.000026 0.000364
2 O -0.119629 -0.763727 0.851794 0.002674 0.001963 -0.002659
3 C 1.446774 0.326110 -0.367910 0.000000 0.000000 0.000000
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 218.3 date: Fri Dec 18 14:25:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 219.4
Time prior to 1st pass: 219.4
Total DFT energy = -228.205713933853
One electron energy = -522.221589259802
Coulomb energy = 211.532198193988
Exchange-Corr. energy = -28.796908727702
Nuclear repulsion energy = 111.280585859664
Numeric. integr. density = 29.999998966171
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000399 -0.000284 0.000320
2 O -0.119629 -0.763727 0.861794 -0.004033 -0.001950 0.002200
3 C 1.456774 0.326110 -0.367910 0.011215 0.005858 -0.006611
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 225.3 date: Fri Dec 18 14:25:57 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 226.5
Time prior to 1st pass: 226.5
Total DFT energy = -228.205713605767
One electron energy = -522.249536433799
Coulomb energy = 211.542470607175
Exchange-Corr. energy = -28.794952072984
Nuclear repulsion energy = 111.296304293840
Numeric. integr. density = 29.999999317655
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000366 0.000224 -0.000253
2 O -0.119629 -0.763727 0.861794 0.004200 0.002081 -0.002347
3 C 1.436774 0.326110 -0.367910 -0.011189 -0.005855 0.006605
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 232.5 date: Fri Dec 18 14:26:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 233.7
Time prior to 1st pass: 233.8
Total DFT energy = -228.205745802564
One electron energy = -522.231618142748
Coulomb energy = 211.535360954130
Exchange-Corr. energy = -28.796222550414
Nuclear repulsion energy = 111.286733936469
Numeric. integr. density = 29.999999073877
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000289 -0.000181 0.000086
2 O -0.119629 -0.763727 0.861794 -0.002005 -0.001907 0.001576
3 C 1.446774 0.336110 -0.367910 0.005840 0.004816 -0.004065
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 239.7 date: Fri Dec 18 14:26:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 240.8
Time prior to 1st pass: 240.8
Total DFT energy = -228.205745295727
One electron energy = -522.237851638103
Coulomb energy = 211.538446399967
Exchange-Corr. energy = -28.795573872361
Nuclear repulsion energy = 111.289233814771
Numeric. integr. density = 29.999999220122
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000246 0.000122 -0.000021
2 O -0.119629 -0.763727 0.861794 0.002156 0.001961 -0.001664
3 C 1.446774 0.316110 -0.367910 -0.005871 -0.004877 0.004108
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 246.8 date: Fri Dec 18 14:26:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 248.2
Time prior to 1st pass: 248.2
Total DFT energy = -228.205740335378
One electron energy = -522.238386391956
Coulomb energy = 211.538707607699
Exchange-Corr. energy = -28.795536102445
Nuclear repulsion energy = 111.289474551324
Numeric. integr. density = 29.999999229904
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000281 0.000025 -0.000131
2 O -0.119629 -0.763727 0.861794 0.002431 0.001665 -0.002362
3 C 1.446774 0.326110 -0.357910 -0.006619 -0.004106 0.005866
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 254.1 date: Fri Dec 18 14:26:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 255.3
Time prior to 1st pass: 255.3
Total DFT energy = -228.205740858849
One electron energy = -522.231367987828
Coulomb energy = 211.535246539713
Exchange-Corr. energy = -28.796272235854
Nuclear repulsion energy = 111.286652825119
Numeric. integr. density = 29.999999064881
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000323 -0.000082 0.000197
2 O -0.119629 -0.763727 0.861794 -0.002264 -0.001575 0.002290
3 C 1.446774 0.326110 -0.377910 0.006595 0.004068 -0.005805
4 O 3.019855 1.284887 -1.449704 0.000000 0.000000 0.000000
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 261.4 date: Fri Dec 18 14:26:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 262.5
Time prior to 1st pass: 262.6
Total DFT energy = -228.205735973271
One electron energy = -522.012912835576
Coulomb energy = 211.424995536943
Exchange-Corr. energy = -28.791397421587
Nuclear repulsion energy = 111.173578746948
Numeric. integr. density = 29.999999216367
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000129 0.000001 -0.000001
2 O -0.119629 -0.763727 0.861794 -0.000176 -0.000339 0.000383
3 C 1.446774 0.326110 -0.367910 -0.006668 -0.003586 0.004044
4 O 3.029855 1.284887 -1.449704 0.006753 0.003897 -0.004397
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 268.5 date: Fri Dec 18 14:26:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 269.6
Time prior to 1st pass: 269.6
Total DFT energy = -228.205735262921
One electron energy = -522.457969055713
Coulomb energy = 211.649544781277
Exchange-Corr. energy = -28.800441405695
Nuclear repulsion energy = 111.403130417209
Numeric. integr. density = 29.999999054913
Total iterative time = 3.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000173 -0.000060 0.000068
2 O -0.119629 -0.763727 0.861794 0.000279 0.000393 -0.000443
3 C 1.446774 0.326110 -0.367910 0.006763 0.003665 -0.004137
4 O 3.009855 1.284887 -1.449704 -0.006907 -0.004027 0.004544
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 275.7 date: Fri Dec 18 14:26:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 276.8
Time prior to 1st pass: 276.8
Total DFT energy = -228.205756054336
One electron energy = -522.106303901657
Coulomb energy = 211.472153982713
Exchange-Corr. energy = -28.793178192255
Nuclear repulsion energy = 111.221572056863
Numeric. integr. density = 29.999999167842
Total iterative time = 3.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000094 0.000003 0.000039
2 O -0.119629 -0.763727 0.861794 -0.000379 0.000052 0.000247
3 C 1.446774 0.326110 -0.367910 -0.003599 -0.002828 0.002442
4 O 3.019855 1.294887 -1.449704 0.003926 0.002753 -0.002699
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 282.9 date: Fri Dec 18 14:26:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 284.2
Time prior to 1st pass: 284.2
Total DFT energy = -228.205756035330
One electron energy = -522.363455354984
Coulomb energy = 211.601804246863
Exchange-Corr. energy = -28.798623108193
Nuclear repulsion energy = 111.354518180985
Numeric. integr. density = 29.999999118108
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000138 -0.000062 0.000028
2 O -0.119629 -0.763727 0.861794 0.000485 -0.000003 -0.000303
3 C 1.446774 0.326110 -0.367910 0.003611 0.002771 -0.002430
4 O 3.019855 1.274887 -1.449704 -0.003999 -0.002741 0.002740
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 290.1 date: Fri Dec 18 14:27:02 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 291.3
Time prior to 1st pass: 291.3
Total DFT energy = -228.205752704789
One electron energy = -522.380020820275
Coulomb energy = 211.610147565291
Exchange-Corr. energy = -28.798974349850
Nuclear repulsion energy = 111.363094900045
Numeric. integr. density = 29.999999114003
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000153 -0.000024 0.000065
2 O -0.119629 -0.763727 0.861794 0.000540 0.000301 -0.000066
3 C 1.446774 0.326110 -0.367910 0.004086 0.002437 -0.003368
4 O 3.019855 1.284887 -1.439704 -0.004521 -0.002744 0.003408
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 297.3 date: Fri Dec 18 14:27:09 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 298.4
Time prior to 1st pass: 298.4
Total DFT energy = -228.205752801257
One electron energy = -522.089912431567
Coulomb energy = 211.463901846692
Exchange-Corr. energy = -28.792833210741
Nuclear repulsion energy = 111.213090994358
Numeric. integr. density = 29.999999169835
Total iterative time = 3.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000109 -0.000035 0.000002
2 O -0.119629 -0.763727 0.861794 -0.000434 -0.000249 0.000012
3 C 1.446774 0.326110 -0.367910 -0.004050 -0.002436 0.003412
4 O 3.019855 1.284887 -1.459704 0.004422 0.002695 -0.003403
5 H -3.684340 -1.839624 2.074974 0.000000 0.000000 0.000000
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 304.5 date: Fri Dec 18 14:27:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 305.6
Time prior to 1st pass: 305.6
Total DFT energy = -228.205765673020
One electron energy = -522.256633161246
Coulomb energy = 211.547860097891
Exchange-Corr. energy = -28.796561761768
Nuclear repulsion energy = 111.299569152104
Numeric. integr. density = 29.999999153325
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000645 -0.000483 0.000545
2 O -0.119629 -0.763727 0.861794 -0.000215 -0.000134 0.000152
3 C 1.446774 0.326110 -0.367910 -0.000112 -0.000051 0.000056
4 O 3.019855 1.284887 -1.449704 0.000001 0.000000 0.000000
5 H -3.674340 -1.839624 2.074974 0.000817 0.000567 -0.000640
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 310.3 date: Fri Dec 18 14:27:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 311.4
Time prior to 1st pass: 311.5
Total DFT energy = -228.205765625467
One electron energy = -522.213588088312
Coulomb energy = 211.526340759100
Exchange-Corr. energy = -28.795245007507
Nuclear repulsion energy = 111.276726711251
Numeric. integr. density = 29.999999141289
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000611 0.000425 -0.000479
2 O -0.119629 -0.763727 0.861794 0.000316 0.000185 -0.000207
3 C 1.446774 0.326110 -0.367910 0.000069 0.000004 -0.000006
4 O 3.019855 1.284887 -1.449704 -0.000021 -0.000002 0.000003
5 H -3.694340 -1.839624 2.074974 -0.000823 -0.000550 0.000621
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 316.1 date: Fri Dec 18 14:27:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 317.2
Time prior to 1st pass: 317.2
Total DFT energy = -228.205760792182
One electron energy = -522.256711717786
Coulomb energy = 211.547305640678
Exchange-Corr. energy = -28.797063707765
Nuclear repulsion energy = 111.300708992691
Numeric. integr. density = 29.999999152118
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000618 -0.001794 0.001411
2 O -0.119629 -0.763727 0.861794 0.000110 0.000064 -0.000068
3 C 1.446774 0.326110 -0.367910 -0.000024 -0.000037 0.000033
4 O 3.019855 1.284887 -1.449704 0.000004 0.000011 -0.000008
5 H -3.684340 -1.829624 2.074974 0.000563 0.001765 -0.001471
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 321.8 date: Fri Dec 18 14:27:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 322.9
Time prior to 1st pass: 323.0
Total DFT energy = -228.205761009119
One electron energy = -522.213544646641
Coulomb energy = 211.526909421919
Exchange-Corr. energy = -28.794748915021
Nuclear repulsion energy = 111.275623130625
Numeric. integr. density = 29.999999157401
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000560 0.001722 -0.001311
2 O -0.119629 -0.763727 0.861794 -0.000005 -0.000012 0.000010
3 C 1.446774 0.326110 -0.367910 -0.000018 -0.000010 0.000016
4 O 3.019855 1.284887 -1.449704 -0.000024 -0.000013 0.000011
5 H -3.684340 -1.849624 2.074974 -0.000552 -0.001734 0.001419
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 327.9 date: Fri Dec 18 14:27:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 329.0
Time prior to 1st pass: 329.0
Total DFT energy = -228.205759271936
One electron energy = -522.210780875982
Coulomb energy = 211.525589287555
Exchange-Corr. energy = -28.794599621000
Nuclear repulsion energy = 111.274031937491
Numeric. integr. density = 29.999999160618
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000633 0.001311 -0.002039
2 O -0.119629 -0.763727 0.861794 -0.000012 -0.000013 0.000019
3 C 1.446774 0.326110 -0.367910 -0.000017 -0.000015 0.000009
4 O 3.019855 1.284887 -1.449704 -0.000026 -0.000010 0.000016
5 H -3.684340 -1.839624 2.084974 -0.000621 -0.001417 0.002075
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 333.6 date: Fri Dec 18 14:27:45 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 334.7
Time prior to 1st pass: 334.7
Total DFT energy = -228.205758987364
One electron energy = -522.259513502061
Coulomb energy = 211.548644902776
Exchange-Corr. energy = -28.797215777541
Nuclear repulsion energy = 111.302325389461
Numeric. integr. density = 29.999999154066
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000695 -0.001410 0.002133
2 O -0.119629 -0.763727 0.861794 0.000118 0.000065 -0.000076
3 C 1.446774 0.326110 -0.367910 -0.000023 -0.000031 0.000039
4 O 3.019855 1.284887 -1.449704 0.000006 0.000008 -0.000012
5 H -3.684340 -1.839624 2.064974 0.000637 0.001473 -0.002121
6 H -3.497543 -1.168564 -1.289948 0.000000 0.000000 0.000000
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 339.6 date: Fri Dec 18 14:27:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 340.6
Time prior to 1st pass: 340.7
Total DFT energy = -228.205766418432
One electron energy = -522.255322645218
Coulomb energy = 211.547189694775
Exchange-Corr. energy = -28.796381089128
Nuclear repulsion energy = 111.298747621139
Numeric. integr. density = 29.999999131849
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000544 -0.000180 -0.000363
2 O -0.119629 -0.763727 0.861794 -0.000252 -0.000064 -0.000242
3 C 1.446774 0.326110 -0.367910 0.000007 -0.000003 -0.000067
4 O 3.019855 1.284887 -1.449704 -0.000019 -0.000005 0.000025
5 H -3.684340 -1.839624 2.074974 0.000075 0.000060 0.000069
6 H -3.487543 -1.168564 -1.289948 0.000662 0.000202 0.000537
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 345.3 date: Fri Dec 18 14:27:57 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 346.4
Time prior to 1st pass: 346.4
Total DFT energy = -228.205766496172
One electron energy = -522.214892070316
Coulomb energy = 211.527012157686
Exchange-Corr. energy = -28.795425603990
Nuclear repulsion energy = 111.277539020448
Numeric. integr. density = 29.999999161714
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000508 0.000123 0.000437
2 O -0.119629 -0.763727 0.861794 0.000354 0.000116 0.000183
3 C 1.446774 0.326110 -0.367910 -0.000048 -0.000043 0.000115
4 O 3.019855 1.284887 -1.449704 -0.000001 0.000003 -0.000021
5 H -3.684340 -1.839624 2.074974 -0.000077 -0.000043 -0.000087
6 H -3.507543 -1.168564 -1.289948 -0.000665 -0.000151 -0.000535
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 351.1 date: Fri Dec 18 14:28:03 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 352.2
Time prior to 1st pass: 352.2
Total DFT energy = -228.205765709340
One electron energy = -522.246190108239
Coulomb energy = 211.542231652235
Exchange-Corr. energy = -28.796466321838
Nuclear repulsion energy = 111.294659068501
Numeric. integr. density = 29.999999118771
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000207 -0.000857 -0.000809
2 O -0.119629 -0.763727 0.861794 0.000094 0.000042 -0.000001
3 C 1.446774 0.326110 -0.367910 -0.000047 -0.000032 0.000035
4 O 3.019855 1.284887 -1.449704 -0.000003 0.000003 -0.000002
5 H -3.684340 -1.839624 2.074974 0.000053 0.000106 0.000165
6 H -3.497543 -1.158564 -1.289948 0.000176 0.000775 0.000897
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 356.8 date: Fri Dec 18 14:28:09 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 358.1
Time prior to 1st pass: 358.1
Total DFT energy = -228.205766241085
One electron energy = -522.223964079266
Coulomb energy = 211.531935343871
Exchange-Corr. energy = -28.795339344762
Nuclear repulsion energy = 111.281601839072
Numeric. integr. density = 29.999999179929
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000163 0.000806 0.000877
2 O -0.119629 -0.763727 0.861794 0.000011 0.000010 -0.000055
3 C 1.446774 0.326110 -0.367910 0.000005 -0.000014 0.000014
4 O 3.019855 1.284887 -1.449704 -0.000018 -0.000005 0.000006
5 H -3.684340 -1.839624 2.074974 -0.000054 -0.000089 -0.000184
6 H -3.497543 -1.178564 -1.289948 -0.000175 -0.000729 -0.000888
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 362.7 date: Fri Dec 18 14:28:14 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 363.8
Time prior to 1st pass: 363.8
Total DFT energy = -228.205753397675
One electron energy = -522.265840636876
Coulomb energy = 211.551819907755
Exchange-Corr. energy = -28.797650209194
Nuclear repulsion energy = 111.305917540641
Numeric. integr. density = 29.999999110883
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000574 -0.000878 -0.003109
2 O -0.119629 -0.763727 0.861794 0.000121 0.000065 -0.000012
3 C 1.446774 0.326110 -0.367910 -0.000075 -0.000061 0.000090
4 O 3.019855 1.284887 -1.449704 0.000013 0.000013 -0.000023
5 H -3.684340 -1.839624 2.074974 -0.000039 -0.000072 -0.000151
6 H -3.497543 -1.168564 -1.279948 0.000545 0.000936 0.003231
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 368.4 date: Fri Dec 18 14:28:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 369.5
Time prior to 1st pass: 369.6
Total DFT energy = -228.205753806432
One electron energy = -522.204574660072
Coulomb energy = 211.522475030624
Exchange-Corr. energy = -28.794174405531
Nuclear repulsion energy = 111.270520228548
Numeric. integr. density = 29.999999213334
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000507 0.000784 0.003093
2 O -0.119629 -0.763727 0.861794 -0.000015 -0.000013 -0.000045
3 C 1.446774 0.326110 -0.367910 0.000033 0.000015 -0.000041
4 O 3.019855 1.284887 -1.449704 -0.000034 -0.000015 0.000027
5 H -3.684340 -1.839624 2.074974 0.000037 0.000088 0.000130
6 H -3.497543 -1.168564 -1.299948 -0.000522 -0.000849 -0.003140
7 H -3.497731 1.420693 1.005663 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 374.5 date: Fri Dec 18 14:28:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 375.6
Time prior to 1st pass: 375.6
Total DFT energy = -228.205766419457
One electron energy = -522.255325099691
Coulomb energy = 211.547190940354
Exchange-Corr. energy = -28.796381276629
Nuclear repulsion energy = 111.298749016509
Numeric. integr. density = 29.999999132199
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000544 0.000382 0.000136
2 O -0.119629 -0.763727 0.861794 -0.000252 0.000248 0.000035
3 C 1.446774 0.326110 -0.367910 0.000007 0.000065 -0.000006
4 O 3.019855 1.284887 -1.449704 -0.000019 -0.000023 0.000008
5 H -3.684340 -1.839624 2.074974 0.000075 -0.000075 -0.000051
6 H -3.497543 -1.168564 -1.289948 0.000071 -0.000039 0.000014
7 H -3.487731 1.420693 1.005663 0.000661 -0.000557 -0.000136
atom: 7 xyz: 1(-) wall time: 380.3 date: Fri Dec 18 14:28:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 381.4
Time prior to 1st pass: 381.4
Total DFT energy = -228.205766493466
One electron energy = -522.214889626486
Coulomb energy = 211.527010914950
Exchange-Corr. energy = -28.795425416420
Nuclear repulsion energy = 111.277537634490
Numeric. integr. density = 29.999999161349
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000508 -0.000449 -0.000070
2 O -0.119629 -0.763727 0.861794 0.000354 -0.000194 -0.000092
3 C 1.446774 0.326110 -0.367910 -0.000048 -0.000111 0.000055
4 O 3.019855 1.284887 -1.449704 -0.000001 0.000021 -0.000004
5 H -3.684340 -1.839624 2.074974 -0.000077 0.000092 0.000032
6 H -3.497543 -1.168564 -1.289948 -0.000070 0.000092 -0.000006
7 H -3.507731 1.420693 1.005663 -0.000665 0.000550 0.000086
atom: 7 xyz: 2(+) wall time: 386.1 date: Fri Dec 18 14:28:38 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 387.2
Time prior to 1st pass: 387.2
Total DFT energy = -228.205752956105
One electron energy = -522.203455349949
Coulomb energy = 211.521948357336
Exchange-Corr. energy = -28.794118327078
Nuclear repulsion energy = 111.269872363585
Numeric. integr. density = 29.999999218439
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000524 -0.003251 -0.000492
2 O -0.119629 -0.763727 0.861794 -0.000019 0.000050 0.000009
3 C 1.446774 0.326110 -0.367910 0.000036 0.000038 -0.000022
4 O 3.019855 1.284887 -1.449704 -0.000034 -0.000024 0.000019
5 H -3.684340 -1.839624 2.074974 0.000030 -0.000117 -0.000063
6 H -3.497543 -1.168564 -1.289948 0.000002 -0.000004 0.000008
7 H -3.497731 1.430693 1.005663 -0.000538 0.003309 0.000540
atom: 7 xyz: 2(-) wall time: 391.9 date: Fri Dec 18 14:28:44 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 393.2
Time prior to 1st pass: 393.2
Total DFT energy = -228.205752446562
One electron energy = -522.266979358628
Coulomb energy = 211.552356533091
Exchange-Corr. energy = -28.797707786320
Nuclear repulsion energy = 111.306578165294
Numeric. integr. density = 29.999999108607
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000593 0.003285 0.000582
2 O -0.119629 -0.763727 0.861794 0.000126 0.000001 -0.000067
3 C 1.446774 0.326110 -0.367910 -0.000077 -0.000084 0.000071
4 O 3.019855 1.284887 -1.449704 0.000014 0.000023 -0.000015
5 H -3.684340 -1.839624 2.074974 -0.000032 0.000135 0.000044
6 H -3.497543 -1.168564 -1.289948 -0.000001 0.000057 -0.000000
7 H -3.497731 1.410693 1.005663 0.000563 -0.003416 -0.000615
atom: 7 xyz: 3(+) wall time: 397.9 date: Fri Dec 18 14:28:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 399.0
Time prior to 1st pass: 399.0
Total DFT energy = -228.205767142479
One electron energy = -522.227687134839
Coulomb energy = 211.533705731917
Exchange-Corr. energy = -28.795548895286
Nuclear repulsion energy = 111.283763155729
Numeric. integr. density = 29.999999171768
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 0.000098 -0.000584 -0.000635
2 O -0.119629 -0.763727 0.861794 0.000020 0.000052 -0.000020
3 C 1.446774 0.326110 -0.367910 -0.000001 -0.000021 0.000019
4 O 3.019855 1.284887 -1.449704 -0.000015 -0.000001 0.000004
5 H -3.684340 -1.839624 2.074974 -0.000058 0.000211 0.000073
6 H -3.497543 -1.168564 -1.289948 0.000068 -0.000230 0.000006
7 H -3.497731 1.420693 1.015663 -0.000111 0.000574 0.000552
atom: 7 xyz: 3(-) wall time: 403.7 date: Fri Dec 18 14:28:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 404.8
Time prior to 1st pass: 404.8
Total DFT energy = -228.205766628251
One electron energy = -522.242450226385
Coulomb energy = 211.540454264595
Exchange-Corr. energy = -28.796255650556
Nuclear repulsion energy = 111.292484984095
Numeric. integr. density = 29.999999124143
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.081752 -0.544274 0.613977 -0.000141 0.000516 0.000695
2 O -0.119629 -0.763727 0.861794 0.000085 -0.000000 -0.000036
3 C 1.446774 0.326110 -0.367910 -0.000040 -0.000025 0.000029
4 O 3.019855 1.284887 -1.449704 -0.000006 -0.000001 -0.000001
5 H -3.684340 -1.839624 2.074974 0.000057 -0.000193 -0.000092
6 H -3.497543 -1.168564 -1.289948 -0.000067 0.000285 0.000003
7 H -3.497731 1.420693 0.995663 0.000111 -0.000582 -0.000598
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.2224 0.0224 -0.0252 -0.0345 0.0137 -0.0155 -0.0382 -0.0267
2 0.0224 0.6330 -0.0035 0.0191 -0.0333 -0.0003 -0.0254 -0.0151
3 -0.0252 -0.0035 0.6337 -0.0216 -0.0003 -0.0332 0.0287 0.0054
4 -0.0345 0.0191 -0.0216 0.5587 0.2293 -0.2588 -0.4117 -0.2081
5 0.0137 -0.0333 -0.0003 0.2293 0.2161 -0.1919 -0.2015 -0.1934
6 -0.0155 -0.0003 -0.0332 -0.2588 -0.1919 0.2626 0.2274 0.1620
7 -0.0382 -0.0254 0.0287 -0.4117 -0.2015 0.2274 1.1202 0.5856
8 -0.0267 -0.0151 0.0054 -0.2081 -0.1934 0.1620 0.5856 0.4846
9 0.0302 0.0054 -0.0164 0.2348 0.1620 -0.2326 -0.6607 -0.4087
10 0.0151 0.0030 -0.0034 -0.0228 -0.0366 0.0413 -0.6715 -0.3625
11 0.0116 0.0033 0.0005 -0.0432 0.0028 0.0275 -0.3605 -0.2800
12 -0.0131 0.0006 0.0031 0.0487 0.0275 -0.0039 0.4068 0.2437
13 -0.0628 -0.0454 0.0512 -0.0265 -0.0159 0.0180 -0.0090 -0.0027
14 -0.0589 -0.1758 0.1361 0.0057 0.0038 -0.0039 -0.0003 -0.0013
15 0.0664 0.1361 -0.2086 -0.0065 -0.0039 0.0048 0.0003 0.0008
16 -0.0526 -0.0152 -0.0400 -0.0303 -0.0090 -0.0212 0.0027 0.0020
17 -0.0185 -0.0831 -0.0843 0.0041 0.0016 0.0027 -0.0026 -0.0009
18 -0.0540 -0.0831 -0.3101 0.0068 0.0039 0.0016 -0.0054 -0.0038
19 -0.0526 0.0416 0.0103 -0.0303 0.0221 0.0064 0.0027 0.0088
20 0.0558 -0.3268 -0.0537 -0.0073 0.0024 0.0038 0.0057 0.0061
21 0.0120 -0.0550 -0.0665 -0.0033 0.0026 0.0008 0.0019 0.0002
9 10 11 12 13 14 15 16
1 0.0302 0.0151 0.0116 -0.0131 -0.0628 -0.0589 0.0664 -0.0526
2 0.0054 0.0030 0.0033 0.0006 -0.0454 -0.1758 0.1361 -0.0152
3 -0.0164 -0.0034 0.0005 0.0031 0.0512 0.1361 -0.2086 -0.0400
4 0.2348 -0.0228 -0.0432 0.0487 -0.0265 0.0057 -0.0065 -0.0303
5 0.1620 -0.0366 0.0028 0.0275 -0.0159 0.0038 -0.0039 -0.0090
6 -0.2326 0.0413 0.0275 -0.0039 0.0180 -0.0039 0.0048 -0.0212
7 -0.6607 -0.6715 -0.3605 0.4068 -0.0090 -0.0003 0.0003 0.0027
8 -0.4087 -0.3625 -0.2800 0.2437 -0.0027 -0.0013 0.0008 0.0020
9 0.5836 0.4091 0.2436 -0.3390 0.0031 0.0008 -0.0015 -0.0091
10 0.4091 0.6830 0.3962 -0.4471 0.0011 0.0014 -0.0016 -0.0009
11 0.2436 0.3962 0.2747 -0.2720 0.0001 0.0012 -0.0009 -0.0004
12 -0.3390 -0.4471 -0.2720 0.3405 -0.0001 -0.0009 0.0014 0.0023
13 0.0031 0.0011 0.0001 -0.0001 0.0820 0.0558 -0.0630 0.0076
14 0.0008 0.0014 0.0012 -0.0009 0.0558 0.1749 -0.1445 0.0051
15 -0.0015 -0.0016 -0.0009 0.0014 -0.0630 -0.1445 0.2098 0.0078
16 -0.0091 -0.0009 -0.0004 0.0023 0.0076 0.0051 0.0078 0.0663
17 0.0011 0.0008 0.0004 -0.0004 0.0054 0.0097 0.0175 0.0176
18 0.0065 0.0024 0.0014 -0.0025 -0.0038 -0.0080 -0.0141 0.0535
19 -0.0031 -0.0009 -0.0022 0.0006 0.0076 -0.0084 -0.0042 0.0071
20 -0.0046 -0.0024 -0.0023 0.0017 0.0031 -0.0126 -0.0053 0.0002
21 -0.0005 -0.0005 -0.0000 0.0002 -0.0058 0.0202 0.0083 0.0067
17 18 19 20 21
1 -0.0185 -0.0540 -0.0526 0.0558 0.0120
2 -0.0831 -0.0831 0.0416 -0.3268 -0.0550
3 -0.0843 -0.3101 0.0103 -0.0537 -0.0665
4 0.0041 0.0068 -0.0303 -0.0073 -0.0033
5 0.0016 0.0039 0.0221 0.0024 0.0026
6 0.0027 0.0016 0.0064 0.0038 0.0008
7 -0.0026 -0.0054 0.0027 0.0057 0.0019
8 -0.0009 -0.0038 0.0088 0.0061 0.0002
9 0.0011 0.0065 -0.0031 -0.0046 -0.0005
10 0.0008 0.0024 -0.0009 -0.0024 -0.0005
11 0.0004 0.0014 -0.0022 -0.0023 -0.0000
12 -0.0004 -0.0025 0.0006 0.0017 0.0002
13 0.0054 -0.0038 0.0076 0.0031 -0.0058
14 0.0097 -0.0080 -0.0084 -0.0126 0.0202
15 0.0175 -0.0141 -0.0042 -0.0053 0.0083
16 0.0176 0.0535 0.0071 0.0002 0.0067
17 0.0752 0.0892 -0.0066 -0.0030 -0.0258
18 0.0892 0.3185 0.0010 0.0004 0.0002
19 -0.0066 0.0010 0.0663 -0.0552 -0.0111
20 -0.0030 0.0004 -0.0552 0.3362 0.0578
21 -0.0258 0.0002 -0.0111 0.0578 0.0575
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.3851 [ 6.6530]
d_dipole_x/ = 0.0619 [ 0.2974]
d_dipole_x/ = -0.0683 [ -0.3279]
d_dipole_x/ = -1.5602 [ -7.4940]
d_dipole_x/ = -0.5683 [ -2.7298]
d_dipole_x/ = 0.6411 [ 3.0795]
d_dipole_x/ = 1.6581 [ 7.9640]
d_dipole_x/ = 0.8249 [ 3.9621]
d_dipole_x/ = -0.9308 [ -4.4709]
d_dipole_x/ = -0.5544 [ -2.6629]
d_dipole_x/ = -0.2884 [ -1.3850]
d_dipole_x/ = 0.3252 [ 1.5620]
d_dipole_x/ = 0.0817 [ 0.3924]
d_dipole_x/ = 0.0399 [ 0.1914]
d_dipole_x/ = -0.0446 [ -0.2144]
d_dipole_x/ = 0.0213 [ 0.1024]
d_dipole_x/ = 0.0350 [ 0.1683]
d_dipole_x/ = 0.0627 [ 0.3012]
d_dipole_x/ = 0.0213 [ 0.1025]
d_dipole_x/ = -0.0662 [ -0.3178]
d_dipole_x/ = -0.0276 [ -0.1324]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.1077 [ 0.5173]
d_dipole_y/ = 0.2405 [ 1.1552]
d_dipole_y/ = -0.0199 [ -0.0957]
d_dipole_y/ = -0.3728 [ -1.7907]
d_dipole_y/ = -0.3541 [ -1.7010]
d_dipole_y/ = 0.2398 [ 1.1518]
d_dipole_y/ = 0.5282 [ 2.5368]
d_dipole_y/ = 1.0145 [ 4.8731]
d_dipole_y/ = -0.3883 [ -1.8653]
d_dipole_y/ = -0.2241 [ -1.0762]
d_dipole_y/ = -0.2362 [ -1.1344]
d_dipole_y/ = 0.1488 [ 0.7145]
d_dipole_y/ = 0.0346 [ 0.1663]
d_dipole_y/ = 0.1404 [ 0.6745]
d_dipole_y/ = 0.0006 [ 0.0030]
d_dipole_y/ = 0.0106 [ 0.0507]
d_dipole_y/ = 0.1383 [ 0.6643]
d_dipole_y/ = 0.0099 [ 0.0476]
d_dipole_y/ = -0.0652 [ -0.3133]
d_dipole_y/ = 0.0619 [ 0.2972]
d_dipole_y/ = -0.0135 [ -0.0649]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.1215 [ -0.5835]
d_dipole_z/ = -0.0209 [ -0.1003]
d_dipole_z/ = 0.2458 [ 1.1805]
d_dipole_z/ = 0.4206 [ 2.0203]
d_dipole_z/ = 0.2400 [ 1.1526]
d_dipole_z/ = -0.4120 [ -1.9788]
d_dipole_z/ = -0.5959 [ -2.8624]
d_dipole_z/ = -0.3884 [ -1.8657]
d_dipole_z/ = 1.1084 [ 5.3240]
d_dipole_z/ = 0.2528 [ 1.2143]
d_dipole_z/ = 0.1490 [ 0.7155]
d_dipole_z/ = -0.2719 [ -1.3062]
d_dipole_z/ = -0.0391 [ -0.1876]
d_dipole_z/ = 0.0006 [ 0.0027]
d_dipole_z/ = 0.1402 [ 0.6734]
d_dipole_z/ = 0.0644 [ 0.3095]
d_dipole_z/ = -0.0230 [ -0.1106]
d_dipole_z/ = 0.0622 [ 0.2986]
d_dipole_z/ = -0.0028 [ -0.0133]
d_dipole_z/ = 0.0191 [ 0.0915]
d_dipole_z/ = 0.1386 [ 0.6658]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-113902-perm/dft-b3lyp-113902.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-113902-perm/dft-b3lyp-113902.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-113902-perm/dft-b3lyp-113902.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
--------------------------------------------------------------------------
C 1 -3.0817523D+00 -5.4427356D-01 6.1397731D-01 1.2000000D+01
O 2 -1.1962927D-01 -7.6372669D-01 8.6179402D-01 1.5994910D+01
C 3 1.4467741D+00 3.2610973D-01 -3.6791008D-01 1.2000000D+01
O 4 3.0198554D+00 1.2848871D+00 -1.4497044D+00 1.5994910D+01
H 5 -3.6843396D+00 -1.8396241D+00 2.0749735D+00 1.0078250D+00
H 6 -3.4975428D+00 -1.1685639D+00 -1.2899477D+00 1.0078250D+00
H 7 -3.4977309D+00 1.4206929D+00 1.0056635D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.85294D+01
2 1.86341D+00 5.27512D+01
3 -2.10399D+00 -2.95821D-01 5.28098D+01
4 -2.49049D+00 1.38138D+00 -1.55866D+00 3.49293D+01
5 9.87699D-01 -2.40346D+00 -2.34275D-02 1.43388D+01 1.35114D+01
6 -1.11523D+00 -2.31964D-02 -2.39839D+00 -1.61782D+01 -1.19949D+01 1.64154D+01
7 -3.18542D+00 -2.11620D+00 2.38766D+00 -2.97144D+01 -1.45457D+01 1.64124D+01 9.33487D+01
8 -2.22746D+00 -1.26006D+00 4.46769D-01 -1.50173D+01 -1.39594D+01 1.16923D+01 4.87997D+01 4.03865D+01
9 2.51414D+00 4.46491D-01 -1.36710D+00 1.69447D+01 1.16929D+01 -1.67912D+01 -5.50623D+01 -3.40568D+01 4.86315D+01
10 1.09328D+00 2.18832D-01 -2.46842D-01 -1.42251D+00 -2.28951D+00 2.58328D+00 -4.84718D+01 -2.61680D+01 2.95254D+01 4.27008D+01
11 8.37313D-01 2.36498D-01 3.94506D-02 -2.69905D+00 1.72485D-01 1.71964D+00 -2.60214D+01 -2.02085D+01 1.75854D+01 2.47718D+01
12 -9.45191D-01 3.97498D-02 2.26320D-01 3.04598D+00 1.71904D+00 -2.43037D-01 2.93638D+01 1.75877D+01 -2.44679D+01 -2.79517D+01
13 -1.80523D+01 -1.30577D+01 1.47275D+01 -6.61110D+00 -3.96429D+00 4.47113D+00 -2.59295D+00 -7.85470D-01 8.85808D-01 2.78579D-01
14 -1.69323D+01 -5.05429D+01 3.91220D+01 1.42991D+00 9.54514D-01 -9.76942D-01 -8.58029D-02 -3.82311D-01 2.37460D-01 3.53133D-01
15 1.90958D+01 3.91287D+01 -5.99865D+01 -1.61160D+00 -9.73886D-01 1.18592D+00 8.69948D-02 2.28350D-01 -4.30269D-01 -3.93978D-01
16 -1.51244D+01 -4.36324D+00 -1.15034D+01 -7.53904D+00 -2.23357D+00 -5.28153D+00 7.90593D-01 5.72205D-01 -2.62009D+00 -2.23252D-01
17 -5.31737D+00 -2.39090D+01 -2.42477D+01 1.02440D+00 3.96261D-01 6.73552D-01 -7.47779D-01 -2.71201D-01 3.08730D-01 1.89975D-01
18 -1.55289D+01 -2.38943D+01 -8.91786D+01 1.69942D+00 9.76397D-01 4.05817D-01 -1.55662D+00 -1.09192D+00 1.88212D+00 5.89362D-01
19 -1.51266D+01 1.19490D+01 2.95661D+00 -7.53696D+00 5.51143D+00 1.58374D+00 7.88394D-01 2.53091D+00 -8.81444D-01 -2.22633D-01
20 1.60591D+01 -9.39723D+01 -1.54407D+01 -1.80906D+00 6.05502D-01 9.49020D-01 1.62845D+00 1.75306D+00 -1.33103D+00 -6.02775D-01
21 3.43951D+00 -1.58083D+01 -1.91211D+01 -8.18380D-01 6.48039D-01 2.02386D-01 5.49434D-01 6.46975D-02 -1.47033D-01 -1.16831D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.71738D+01
12 -1.70026D+01 2.12909D+01
13 3.08558D-02 -3.43607D-02 8.13280D+01
14 2.92756D-01 -2.36304D-01 5.53881D+01 1.73583D+02
15 -2.32808D-01 3.46238D-01 -6.24699D+01 -1.43398D+02 2.08183D+02
16 -9.34247D-02 5.69719D-01 7.57200D+00 5.08533D+00 7.73967D+00 6.58092D+01
17 1.01952D-01 -9.16036D-02 5.31117D+00 9.67289D+00 1.73554D+01 1.74613D+01 7.46347D+01
18 3.41557D-01 -6.26817D-01 -3.73228D+00 -7.94351D+00 -1.39488D+01 5.30595D+01 8.85413D+01 3.16042D+02
19 -5.54148D-01 1.61022D-01 7.57301D+00 -8.29174D+00 -4.12244D+00 7.00057D+00 -6.50932D+00 1.01472D+00 6.58150D+01
20 -5.84002D-01 4.21829D-01 3.06999D+00 -1.24820D+01 -5.28051D+00 1.71673D-01 -3.02597D+00 3.92544D-01 -5.47895D+01 3.33636D+02
21 -7.55561D-03 6.05643D-02 -5.73124D+00 2.00319D+01 8.22233D+00 6.66980D+00 -2.55846D+01 1.82349D-01 -1.09905D+01 5.73131D+01
21
----- ----- ----- ----- -----
21 5.70348D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -40.14 6.20 12.58 25.58 53.44 62.02
1 -0.14167 -0.00235 -0.01440 -0.00170 -0.00608 -0.01023
2 0.05152 -0.01393 0.01638 0.03131 -0.17120 -0.13241
3 -0.02948 -0.01883 -0.00464 0.04444 0.09074 -0.19348
4 -0.14421 -0.00226 -0.00659 -0.00117 0.00377 -0.01347
5 0.00105 -0.05999 0.06409 0.15004 -0.06919 0.05353
6 -0.00672 -0.06048 -0.06333 0.14295 0.06706 0.00716
7 -0.10759 -0.00269 -0.05082 -0.00368 -0.05378 0.00428
8 -0.01958 -0.10297 0.09232 0.02181 -0.02908 0.01700
9 0.02344 -0.09910 -0.09458 0.02611 0.02873 -0.00229
10 -0.07307 -0.00306 -0.08997 -0.00587 -0.10844 0.02116
11 -0.04180 -0.14411 0.12072 -0.08719 0.01654 -0.00618
12 0.05252 -0.13612 -0.12639 -0.07367 -0.00992 0.00150
13 -0.17362 -0.00200 0.03452 0.00171 0.05105 -0.02852
14 0.05032 -0.00460 0.00730 0.09956 -0.14671 -0.15094
15 -0.04393 -0.01041 0.00728 0.10632 0.13550 -0.21732
16 -0.13492 -0.03971 -0.04208 0.06709 -0.00330 0.14843
17 0.07277 -0.00706 0.00942 -0.09555 -0.24348 -0.18050
18 -0.03773 -0.01299 0.00377 0.07105 0.11400 -0.21223
19 -0.11123 0.03470 -0.03836 -0.07415 -0.06626 -0.14966
20 0.05565 -0.00737 0.00974 0.04144 -0.17301 -0.15185
21 -0.01810 -0.01256 0.00307 -0.08371 0.03530 -0.24475
7 8 9 10 11 12
Frequency 74.11 187.13 540.62 602.68 708.66 1111.37
1 -0.00239 -0.06560 -0.20935 0.00000 -0.08228 -0.00001
2 0.01528 -0.09284 0.00343 0.00571 0.00879 0.07371
3 -0.01404 0.10318 -0.00442 0.00503 -0.01000 0.06516
4 -0.00376 -0.04341 0.07181 -0.00001 0.10240 -0.00004
5 -0.02315 0.08036 -0.01454 0.06188 -0.06552 -0.03121
6 -0.03577 -0.09171 0.01648 0.05481 0.07400 -0.02756
7 0.00348 0.00362 0.12851 0.00005 -0.12670 0.00004
8 -0.00400 0.04490 -0.04807 -0.18554 0.10576 -0.00769
9 -0.00947 -0.05111 0.05431 -0.16436 -0.11941 -0.00687
10 0.01074 0.11151 0.01192 -0.00001 0.05921 0.00009
11 0.01624 -0.03018 0.04917 0.07305 -0.02444 0.00144
12 0.01896 0.03418 -0.05549 0.06471 0.02762 0.00116
13 -0.00884 0.11542 -0.09042 0.00001 -0.11331 -0.00113
14 0.44008 -0.13214 -0.02061 -0.00469 0.01552 -0.15947
15 0.36000 0.14296 0.02367 -0.00418 -0.01739 -0.14207
16 -0.05071 -0.15182 -0.10376 0.01072 0.01946 0.61702
17 -0.50817 -0.11582 -0.00871 0.00796 0.01457 -0.14122
18 0.16849 0.13014 -0.02173 0.00251 -0.03285 0.01292
19 0.05184 -0.15323 -0.10378 -0.01076 0.01970 -0.61744
20 0.13538 -0.11810 0.02241 0.00346 0.03082 -0.00466
21 -0.55796 0.13444 0.00439 0.00756 -0.01848 -0.14302
13 14 15 16 17 18
Frequency 1134.49 1290.79 1448.96 1469.97 1470.29 2423.10
1 -0.00044 0.04889 0.02397 0.01774 0.05979 0.00816
2 -0.06646 0.00938 -0.04342 0.05170 -0.00363 0.00171
3 0.07504 -0.01080 0.04921 0.03880 -0.02520 -0.00193
4 -0.03775 -0.11830 0.02555 0.02189 0.07346 0.04455
5 0.01046 -0.08156 0.00294 0.01293 0.02668 0.02639
6 -0.01175 0.09207 -0.00323 -0.00547 -0.03281 -0.02978
7 0.01614 0.02957 0.00096 0.00159 0.00539 -0.18017
8 0.00357 0.01939 -0.00037 0.00110 -0.00373 -0.10859
9 -0.00402 -0.02187 0.00045 0.00288 0.00299 0.12252
10 0.02924 0.09968 -0.01225 -0.01209 -0.04055 0.08890
11 0.02033 0.06350 -0.00773 -0.00788 -0.02448 0.05312
12 -0.02294 -0.07165 0.00871 0.00782 0.02794 -0.05994
13 -0.72627 -0.09955 0.05117 -0.16001 -0.53309 -0.00395
14 0.07442 0.03994 -0.04508 -0.48616 0.28515 0.00187
15 -0.08326 -0.04556 0.04415 -0.50873 -0.00528 -0.00201
16 0.33750 -0.27418 -0.28174 -0.36228 -0.30735 -0.02740
17 0.13905 -0.03185 0.60369 -0.34292 -0.07423 -0.00465
18 -0.05999 0.07071 -0.10543 0.23437 0.07836 -0.01188
19 0.33857 -0.27311 -0.27817 0.13753 -0.45640 -0.02742
20 0.04275 -0.06614 0.03463 0.12217 -0.16264 0.01232
21 -0.14449 0.04011 -0.61547 -0.25535 0.27004 0.00321
19 20 21
Frequency 3108.10 3233.08 3243.38
1 0.03146 0.00005 0.00938
2 -0.00622 -0.07046 0.06248
3 0.00704 -0.06317 -0.06968
4 -0.00134 0.00000 0.00077
5 -0.00076 0.00052 -0.00006
6 0.00085 0.00045 0.00007
7 0.00419 -0.00002 -0.00203
8 0.00271 0.00027 -0.00106
9 -0.00305 0.00026 0.00120
10 -0.00183 0.00001 0.00047
11 -0.00113 -0.00010 0.00028
12 0.00127 -0.00009 -0.00032
13 -0.14549 -0.00129 -0.22823
14 -0.32182 -0.01176 -0.51732
15 0.36300 -0.00456 0.58358
16 -0.11530 0.12182 0.05907
17 -0.18504 0.19958 0.10898
18 -0.56009 0.62488 0.30887
19 -0.11608 -0.12041 0.06081
20 0.57801 0.64085 -0.32681
21 0.11636 0.12294 -0.07242
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -40.141 || -0.654 0.086 -0.016
2 6.196 || -0.011 -0.256 -0.262
3 12.583 || -0.147 0.238 -0.212
4 25.577 || -0.016 0.095 0.147
5 53.439 || -0.176 -0.542 0.327
6 62.016 || 0.008 0.327 0.539
7 74.110 || -0.007 -0.038 0.057
8 187.125 || -0.443 -0.197 0.218
9 540.624 || -1.516 -0.309 0.347
10 602.683 || 0.000 -0.663 -0.587
11 708.663 || -1.087 0.387 -0.437
12 1111.367 || -0.001 -0.106 -0.092
13 1134.485 || 0.017 -0.101 0.115
14 1290.787 || 1.623 0.515 -0.582
15 1448.963 || -0.067 -0.428 0.490
16 1469.967 || 0.098 0.552 0.400
17 1470.290 || -0.324 0.015 0.289
18 2423.100 || -3.274 -1.558 1.758
19 3108.102 || -0.333 -0.148 0.168
20 3233.081 || 0.000 0.306 0.275
21 3243.382 || -0.006 -0.338 0.377
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -40.141 || 0.018861 0.435 18.387 3.279
2 6.196 || 0.005826 0.134 5.679 1.013
3 12.583 || 0.005346 0.123 5.211 0.930
4 25.577 || 0.001339 0.031 1.305 0.233
5 53.439 || 0.018701 0.431 18.231 3.252
6 62.016 || 0.017257 0.398 16.823 3.001
7 74.110 || 0.000204 0.005 0.199 0.036
8 187.125 || 0.012277 0.283 11.968 2.135
9 540.624 || 0.108946 2.513 106.206 18.943
10 602.683 || 0.034021 0.785 33.165 5.916
11 708.663 || 0.066050 1.524 64.389 11.485
12 1111.367 || 0.000859 0.020 0.837 0.149
13 1134.485 || 0.001030 0.024 1.004 0.179
14 1290.787 || 0.140392 3.239 136.861 24.411
15 1448.963 || 0.018550 0.428 18.083 3.225
16 1469.967 || 0.020573 0.475 20.056 3.577
17 1470.290 || 0.008170 0.188 7.964 1.421
18 2423.100 || 0.703949 16.241 686.244 122.401
19 3108.102 || 0.006980 0.161 6.805 1.214
20 3233.081 || 0.007320 0.169 7.136 1.273
21 3243.382 || 0.011092 0.256 10.813 1.929
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.3944D-32
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.86073D+01
2 1.86697D+00 5.26876D+01
3 -2.10738D+00 -3.00599D-01 5.27534D+01
4 -2.48672D+00 1.38931D+00 -1.56622D+00 3.48730D+01
5 9.76090D-01 -2.41568D+00 -2.52967D-02 1.43178D+01 1.35090D+01
6 -1.10061D+00 -2.44528D-02 -2.40812D+00 -1.61547D+01 -1.19929D+01 1.64130D+01
7 -3.09614D+00 -2.13122D+00 2.40717D+00 -2.96913D+01 -1.45733D+01 1.64442D+01 9.34549D+01
8 -2.16524D+00 -1.27078D+00 4.56527D-01 -1.49820D+01 -1.39602D+01 1.16966D+01 4.88352D+01 4.03950D+01
9 2.44424D+00 4.55922D-01 -1.38048D+00 1.69048D+01 1.16970D+01 -1.67936D+01 -5.51032D+01 -3.40609D+01 4.86426D+01
10 1.07954D+00 2.20128D-01 -2.48703D-01 -1.47364D+00 -2.30541D+00 2.60177D+00 -4.84603D+01 -2.61391D+01 2.94939D+01 4.26562D+01
11 8.37691D-01 2.36670D-01 3.63986D-02 -2.72242D+00 1.67865D-01 1.72359D+00 -2.60409D+01 -2.02058D+01 1.75835D+01 2.47536D+01
12 -9.46687D-01 3.77775D-02 2.27413D-01 3.07200D+00 1.72364D+00 -2.48875D-01 2.93835D+01 1.75838D+01 -2.44630D+01 -2.79302D+01
13 -1.78923D+01 -1.30508D+01 1.47284D+01 -6.74766D+00 -4.06409D+00 4.58382D+00 -2.38933D+00 -6.21222D-01 7.00269D-01 1.17709D-01
14 -1.69437D+01 -5.06578D+01 3.91356D+01 1.44216D+00 9.71462D-01 -9.82044D-01 -1.55905D-01 -3.76782D-01 2.60404D-01 3.52569D-01
15 1.91180D+01 3.91423D+01 -6.00897D+01 -1.62303D+00 -9.83967D-01 1.20719D+00 1.79427D-01 2.56593D-01 -4.39704D-01 -3.93219D-01
16 -1.50096D+01 -4.36362D+00 -1.14754D+01 -7.63916D+00 -2.31815D+00 -5.20751D+00 9.65171D-01 7.09392D-01 -2.79490D+00 -3.45737D-01
17 -5.32333D+00 -2.40041D+01 -2.42609D+01 1.04679D+00 4.27761D-01 6.73030D-01 -7.96404D-01 -2.67263D-01 3.44965D-01 2.17716D-01
18 -1.55533D+01 -2.39162D+01 -8.92809D+01 1.65600D+00 9.76867D-01 4.29026D-01 -1.52080D+00 -1.04345D+00 1.86963D+00 5.33067D-01
19 -1.50153D+01 1.19145D+01 2.94282D+00 -7.63546D+00 5.44623D+00 1.67094D+00 9.70629D-01 2.68978D+00 -1.04246D+00 -3.42030D-01
20 1.60705D+01 -9.40776D+01 -1.54570D+01 -1.77948D+00 6.21592D-01 9.43731D-01 1.59391D+00 1.75170D+00 -1.29490D+00 -5.63004D-01
21 3.42904D+00 -1.58152D+01 -1.92105D+01 -8.41719D-01 6.43189D-01 2.26684D-01 6.06942D-01 9.55028D-02 -1.55669D-01 -1.50326D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.71664D+01
12 -1.69959D+01 2.12808D+01
13 -4.99497D-02 5.56166D-02 8.13142D+01
14 3.14794D-01 -2.64697D-01 5.53103D+01 1.73601D+02
15 -2.65537D-01 3.78711D-01 -6.23672D+01 -1.43230D+02 2.08164D+02
16 -1.46843D-01 6.26009D-01 7.54278D+00 4.90184D+00 7.80617D+00 6.57640D+01
17 1.09162D-01 -1.14116D-01 5.23777D+00 9.80433D+00 1.74819D+01 1.73941D+01 7.47046D+01
18 3.39864D-01 -6.08245D-01 -3.71279D+00 -7.88506D+00 -1.39247D+01 5.30190D+01 8.84482D+01 3.16067D+02
19 -6.04297D-01 2.24033D-01 7.53993D+00 -8.35747D+00 -3.99471D+00 6.96561D+00 -6.55248D+00 8.89413D-01 6.57380D+01
20 -5.74387D-01 4.15087D-01 3.01848D+00 -1.24280D+01 -5.22523D+00 1.33493D-01 -2.89633D+00 3.17722D-01 -5.47734D+01 3.33719D+02
21 -3.19846D-02 7.05515D-02 -5.64130D+00 2.01407D+01 8.30661D+00 6.66811D+00 -2.56317D+01 1.95305D-01 -1.10013D+01 5.72988D+01
21
----- ----- ----- ----- -----
21 5.71396D+01
center of mass
--------------
x = 0.27122591 y = 0.06978139 z = -0.07872913
moments of inertia (a.u.)
------------------
105.413166637772 -94.138778998669 106.208701324172
-94.138778998669 377.489303492971 46.334812747316
106.208701324172 46.334812747316 366.277617619302
Rotational Constants
--------------------
A= 1.680993 cm-1 ( 2.418521 K)
B= 0.152478 cm-1 ( 0.219377 K)
C= 0.143828 cm-1 ( 0.206932 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 31.487 kcal/mol ( 0.050177 au)
Thermal correction to Energy = 34.477 kcal/mol ( 0.054943 au)
Thermal correction to Enthalpy = 35.070 kcal/mol ( 0.055887 au)
Total Entropy = 69.618 cal/mol-K
- Translational = 38.129 cal/mol-K (mol. weight = 59.0133)
- Rotational = 23.286 cal/mol-K (symmetry # = 1)
- Vibrational = 8.203 cal/mol-K
Cv (constant volume heat capacity) = 13.716 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 7.758 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00
1 -0.00813 -0.12831 -0.02164 -0.02847 -0.01822 -0.02919
2 -0.00260 -0.00497 0.00769 -0.03717 -0.00440 0.22440
3 -0.06009 0.01005 -0.00049 -0.21534 -0.00433 -0.00445
4 -0.01067 -0.12771 -0.02949 -0.03661 -0.02492 -0.03825
5 -0.14014 -0.00414 -0.05357 0.06707 -0.02833 0.06886
6 -0.15153 0.00362 0.03913 -0.02567 0.05458 -0.03392
7 0.00197 -0.13069 0.00950 0.00378 0.00833 0.00675
8 -0.05039 -0.00183 -0.12987 0.02329 0.00930 0.03076
9 -0.05589 0.00188 0.02116 -0.01301 0.13028 -0.01037
10 0.01308 -0.13330 0.04380 0.03932 0.03759 0.04633
11 0.02146 0.00027 -0.20156 -0.00954 0.04143 -0.01247
12 0.02395 -0.00006 0.00751 0.00957 0.20130 0.00887
13 -0.02316 -0.12478 -0.06797 -0.07644 -0.05773 -0.08267
14 -0.15509 -0.00722 0.06892 0.05147 -0.05538 0.20700
15 -0.20149 0.00951 0.03469 -0.15653 -0.06582 -0.04193
16 -0.07281 -0.13201 -0.01532 0.10137 0.02174 -0.07464
17 0.23989 -0.00251 -0.04403 -0.18765 0.06803 0.30687
18 -0.12548 0.01005 0.01508 -0.19435 -0.03680 -0.02157
19 0.07210 -0.12827 0.02000 -0.10864 -0.01728 0.07161
20 -0.03421 -0.00567 0.03005 -0.02081 -0.01680 0.23240
21 0.18369 0.01361 -0.06847 -0.38254 0.05887 0.06244
7 8 9 10 11 12
P.Frequency 60.72 183.82 542.36 602.70 708.81 1112.56
1 -0.00009 -0.07113 -0.21095 -0.00003 -0.08280 0.00013
2 -0.03412 -0.08295 0.00397 0.00527 0.00911 0.07312
3 -0.03007 0.09369 -0.00448 0.00468 -0.01030 0.06477
4 -0.00004 -0.05038 0.06990 -0.00001 0.10242 0.00002
5 0.07248 0.08390 -0.01449 0.06188 -0.06556 -0.03132
6 0.06407 -0.09483 0.01631 0.05481 0.07402 -0.02758
7 0.00001 0.00203 0.12777 0.00006 -0.12641 0.00001
8 0.01042 0.04481 -0.04859 -0.18557 0.10569 -0.00786
9 0.00916 -0.05059 0.05492 -0.16438 -0.11934 -0.00700
10 0.00011 0.11521 0.01134 -0.00002 0.05925 0.00001
11 -0.04509 -0.03431 0.04834 0.07302 -0.02440 0.00142
12 -0.03990 0.03881 -0.05457 0.06468 0.02757 0.00121
13 0.00007 0.10395 -0.08983 -0.00000 -0.11301 0.00025
14 -0.41958 -0.11865 -0.02099 -0.00477 0.01559 -0.15752
15 -0.37178 0.13455 0.02367 -0.00422 -0.01750 -0.13980
16 0.09952 -0.15504 -0.10459 0.01071 0.01910 0.61757
17 0.41554 -0.10782 -0.00789 0.00752 0.01438 -0.13915
18 -0.19941 0.12069 -0.02207 0.00221 -0.03298 0.01166
19 -0.09986 -0.15500 -0.10457 -0.01078 0.01916 -0.61999
20 -0.14853 -0.10649 0.02292 0.00309 0.03097 -0.00579
21 0.43661 0.12060 0.00507 0.00716 -0.01818 -0.14125
13 14 15 16 17 18
P.Frequency 1135.40 1289.74 1450.17 1469.99 1471.59 2423.49
1 -0.00089 0.04941 0.02420 0.06120 0.00316 0.00806
2 -0.06607 0.00946 -0.04312 0.01427 -0.05027 0.00177
3 0.07458 -0.01076 0.04954 -0.01146 -0.04480 -0.00200
4 -0.03793 -0.11756 0.02663 0.07696 0.00384 0.04451
5 0.01028 -0.08136 0.00363 0.02992 -0.00322 0.02640
6 -0.01166 0.09188 -0.00389 -0.03329 -0.00560 -0.02979
7 0.01631 0.03006 0.00131 0.00620 0.00033 -0.18025
8 0.00376 0.01946 -0.00023 -0.00299 -0.00219 -0.10857
9 -0.00425 -0.02194 0.00035 0.00358 -0.00166 0.12251
10 0.02949 0.09935 -0.01301 -0.04292 -0.00210 0.08879
11 0.02050 0.06326 -0.00826 -0.02613 -0.00077 0.05309
12 -0.02312 -0.07139 0.00930 0.02943 0.00191 -0.05991
13 -0.72710 -0.10174 0.04239 -0.55613 -0.02479 -0.00646
14 0.07494 0.04030 -0.04641 0.10806 0.55386 0.00244
15 -0.08371 -0.04596 0.03992 -0.17314 0.47952 -0.00272
16 0.33944 -0.27857 -0.28525 -0.40559 0.23479 -0.02936
17 0.13625 -0.03077 0.60117 -0.18974 0.30327 -0.00381
18 -0.05957 0.07113 -0.10343 0.15179 -0.19585 -0.01111
19 0.33795 -0.27692 -0.27714 -0.38091 -0.27912 -0.02940
20 0.04232 -0.06655 0.03496 -0.11262 -0.16904 0.01146
21 -0.14209 0.03889 -0.61642 0.17628 0.32824 0.00248
19 20 21
P.Frequency 3107.78 3233.37 3243.14
1 0.03149 0.00019 0.00926
2 -0.00588 -0.06983 0.06332
3 0.00687 -0.06396 -0.06909
4 -0.00127 0.00000 0.00076
5 -0.00072 0.00052 -0.00008
6 0.00081 0.00047 0.00007
7 0.00407 -0.00003 -0.00195
8 0.00259 0.00029 -0.00105
9 -0.00293 0.00028 0.00118
10 -0.00171 0.00000 0.00046
11 -0.00110 -0.00009 0.00027
12 0.00123 -0.00009 -0.00030
13 -0.14609 -0.00404 -0.22745
14 -0.32359 -0.01745 -0.51605
15 0.36504 0.00257 0.58232
16 -0.11487 0.12209 0.05849
17 -0.18457 0.20067 0.10724
18 -0.56015 0.62732 0.30396
19 -0.11508 -0.12006 0.06267
20 0.57614 0.63799 -0.33567
21 0.11586 0.12235 -0.07413
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.007 -0.080 -0.258
2 -0.000 || -0.657 -0.030 0.046
3 -0.000 || -0.037 -0.262 0.037
4 -0.000 || 0.034 0.047 0.627
5 0.000 || -0.032 0.015 0.272
6 0.000 || -0.023 0.681 -0.051
7 60.724 || -0.002 -0.083 -0.074
8 183.823 || -0.457 -0.170 0.192
9 542.362 || -1.519 -0.308 0.348
10 602.704 || -0.000 -0.664 -0.588
11 708.808 || -1.089 0.388 -0.438
12 1112.555 || -0.002 -0.108 -0.093
13 1135.404 || 0.018 -0.101 0.115
14 1289.742 || 1.625 0.518 -0.585
15 1450.169 || -0.061 -0.424 0.491
16 1469.988 || -0.343 -0.172 0.144
17 1471.590 || -0.014 0.529 0.471
18 2423.495 || -3.275 -1.558 1.757
19 3107.780 || -0.336 -0.151 0.170
20 3233.371 || -0.000 0.302 0.279
21 3243.140 || -0.004 -0.340 0.372
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.003176 0.073 3.096 0.552
2 -0.000 || 0.018856 0.435 18.382 3.279
3 -0.000 || 0.003085 0.071 3.007 0.536
4 -0.000 || 0.017178 0.396 16.746 2.987
5 0.000 || 0.003266 0.075 3.184 0.568
6 0.000 || 0.020252 0.467 19.743 3.521
7 60.724 || 0.000538 0.012 0.525 0.094
8 183.823 || 0.011919 0.275 11.619 2.072
9 542.362 || 0.109449 2.525 106.696 19.031
10 602.704 || 0.034120 0.787 33.262 5.933
11 708.808 || 0.066257 1.529 64.590 11.521
12 1112.555 || 0.000888 0.020 0.865 0.154
13 1135.404 || 0.001026 0.024 1.000 0.178
14 1289.742 || 0.140924 3.251 137.380 24.504
15 1450.169 || 0.018428 0.425 17.965 3.204
16 1469.988 || 0.007259 0.167 7.076 1.262
17 1471.590 || 0.021722 0.501 21.175 3.777
18 2423.495 || 0.703908 16.240 686.205 122.394
19 3107.780 || 0.007138 0.165 6.959 1.241
20 3233.371 || 0.007334 0.169 7.149 1.275
21 3243.140 || 0.011021 0.254 10.744 1.916
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 232.7s wall: 275.7s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H3O2 charge=1 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
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
3 6.000 2.096
4 8.000 1.576
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.08175235 -0.54427356 0.61397731 2.096
2 -0.11962927 -0.76372669 0.86179402 1.576
3 1.44677407 0.32610973 -0.36791008 2.096
4 3.01985536 1.28488707 -1.44970440 1.576
5 -3.68433963 -1.83962407 2.07497353 1.172
6 -3.49754284 -1.16856394 -1.28994765 1.172
7 -3.49773089 1.42069290 1.00566348 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 95, 0 ) 0
2 ( 31, 0 ) 0
3 ( 82, 0 ) 0
4 ( 61, 0 ) 0
5 ( 31, 0 ) 0
6 ( 29, 0 ) 0
7 ( 30, 0 ) 0
number of -cosmo- surface points = 359
molecular surface = 93.056 angstrom**2
molecular volume = 59.773 angstrom**3
G(cav/disp) = 1.325 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 7
No. of electrons : 30
Alpha electrons : 15
Beta electrons : 15
Charge : 1
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: 146
number of shells: 62
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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 13.0 434
O 0.60 49 14.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 331
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=b3lyp formula=C2H3O2 charge=1 mult=1
Time after variat. SCF: 410.9
Time prior to 1st pass: 411.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253738
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -228.2057697754 -3.39D+02 1.49D-08 4.82D-12 411.6
d= 0,ls=0.0,diis 2 -228.2057697754 1.99D-12 1.02D-08 2.08D-11 412.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252266
Stack Space remaining (MW): 62.26 62258244
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -228.3094890773 -1.04D-01 8.80D-04 3.62D-03 413.3
d= 0,ls=0.0,diis 2 -228.3094384801 5.06D-05 2.25D-04 1.01D-02 414.2
d= 0,ls=0.0,diis 3 -228.3103419864 -9.04D-04 7.10D-05 2.18D-04 415.1
d= 0,ls=0.0,diis 4 -228.3103570889 -1.51D-05 2.67D-05 4.99D-05 415.9
d= 0,ls=0.0,diis 5 -228.3103587376 -1.65D-06 9.58D-06 1.84D-05 416.8
d= 0,ls=0.0,diis 6 -228.3103594863 -7.49D-07 1.93D-06 4.88D-07 417.7
Total DFT energy = -228.310359486251
One electron energy = -516.210785806166
Coulomb energy = 211.455587807989
Exchange-Corr. energy = -28.793917699714
Nuclear repulsion energy = 111.288164219325
COSMO energy = -6.049408007684
Numeric. integr. density = 29.999999118193
Total iterative time = 6.7s
COSMO solvation results
-----------------------
gas phase energy = -228.205769775351
sol phase energy = -228.310359486251
(electrostatic) solvation energy = 0.104589710900 ( 65.63 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.932411D+01
MO Center= -6.3D-02, -4.0D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552712 2 O s 31 0.463224 2 O s
39 0.038218 2 O s
Vector 2 Occ=2.000000D+00 E=-1.930083D+01
MO Center= 1.6D+00, 6.8D-01, -7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552644 4 O s 89 0.463384 4 O s
97 0.042423 4 O s
Vector 3 Occ=2.000000D+00 E=-1.045928D+01
MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565028 3 C s 60 0.453179 3 C s
68 0.094668 3 C s 64 0.030742 3 C s
Vector 4 Occ=2.000000D+00 E=-1.030205D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565192 1 C s 2 0.453480 1 C s
10 0.060427 1 C s 6 0.031715 1 C s
Vector 5 Occ=2.000000D+00 E=-1.260519D+00
MO Center= 6.3D-01, 8.5D-02, -9.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.373850 2 O s 64 0.313520 3 C s
93 0.302735 4 O s 68 0.161242 3 C s
39 0.155634 2 O s 31 -0.125271 2 O s
97 0.125355 4 O s 60 -0.121777 3 C s
89 -0.104743 4 O s 59 -0.084009 3 C s
Vector 6 Occ=2.000000D+00 E=-1.225160D+00
MO Center= 7.9D-01, 1.9D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.386932 4 O s 35 0.356698 2 O s
97 -0.247323 4 O s 39 0.221371 2 O s
89 0.131881 4 O s 31 -0.118417 2 O s
61 -0.117807 3 C px 65 -0.112359 3 C px
88 0.085583 4 O s 63 0.083826 3 C pz
Vector 7 Occ=2.000000D+00 E=-8.260395D-01
MO Center= -9.0D-01, -3.2D-01, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.381638 1 C s 36 -0.226785 2 O px
64 -0.221119 3 C s 32 -0.154171 2 O px
2 -0.135257 1 C s 10 0.130963 1 C s
40 -0.120295 2 O px 39 0.095481 2 O s
97 0.093420 4 O s 1 -0.090087 1 C s
Vector 8 Occ=2.000000D+00 E=-6.537783D-01
MO Center= -5.2D-01, -1.3D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.330884 3 C s 39 -0.270281 2 O s
6 0.263699 1 C s 35 -0.262564 2 O s
97 -0.214403 4 O s 93 -0.167040 4 O s
38 -0.137611 2 O pz 37 0.122133 2 O py
36 0.117349 2 O px 10 0.108491 1 C s
Vector 9 Occ=2.000000D+00 E=-6.113417D-01
MO Center= 1.3D+00, 5.8D-01, -6.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.311064 4 O s 93 0.296374 4 O s
94 0.227496 4 O px 64 -0.172874 3 C s
96 -0.172326 4 O pz 90 0.166812 4 O px
95 0.152328 4 O py 65 -0.148193 3 C px
98 0.129895 4 O px 92 -0.125440 4 O pz
Vector 10 Occ=2.000000D+00 E=-6.065225D-01
MO Center= 5.0D-01, 5.6D-02, -6.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.203368 2 O py 66 0.186887 3 C py
38 0.177282 2 O pz 67 0.162938 3 C pz
95 0.162244 4 O py 41 0.159084 2 O py
96 0.140907 4 O pz 42 0.138803 2 O pz
33 0.136825 2 O py 62 0.132706 3 C py
Vector 11 Occ=2.000000D+00 E=-6.052462D-01
MO Center= 2.4D-01, -1.2D-02, 1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.181131 2 O px 65 0.164775 3 C px
94 0.146377 4 O px 6 0.136994 1 C s
40 0.137339 2 O px 38 0.133626 2 O pz
67 0.129018 3 C pz 32 0.119059 2 O px
37 -0.113844 2 O py 61 0.114063 3 C px
Vector 12 Occ=2.000000D+00 E=-5.067362D-01
MO Center= -4.2D-01, 8.6D-02, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.187111 4 O py 8 0.175947 1 C py
96 -0.164467 4 O pz 9 0.154623 1 C pz
128 -0.144575 6 H s 138 0.145274 7 H s
99 -0.137927 4 O py 91 -0.127208 4 O py
4 0.125596 1 C py 100 -0.121128 4 O pz
Vector 13 Occ=2.000000D+00 E=-5.002125D-01
MO Center= -1.2D-01, -3.5D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.181889 4 O px 118 -0.166654 5 H s
96 0.158080 4 O pz 9 -0.141043 1 C pz
95 -0.138413 4 O py 36 -0.134063 2 O px
98 0.133236 4 O px 8 0.123433 1 C py
90 0.123570 4 O px 117 -0.121755 5 H s
Vector 14 Occ=2.000000D+00 E=-4.556465D-01
MO Center= -7.9D-01, -2.5D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.187326 5 H s 9 0.179888 1 C pz
8 -0.159835 1 C py 38 -0.159461 2 O pz
37 0.142311 2 O py 5 0.131988 1 C pz
94 0.131257 4 O px 39 -0.127149 2 O s
117 0.126425 5 H s 42 -0.117906 2 O pz
Vector 15 Occ=2.000000D+00 E=-4.367932D-01
MO Center= -3.5D-01, -2.7D-02, 3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.218946 2 O py 38 0.194688 2 O pz
41 0.176446 2 O py 95 -0.170150 4 O py
42 0.156815 2 O pz 96 -0.151141 4 O pz
8 -0.147749 1 C py 33 0.148186 2 O py
128 0.144915 6 H s 138 -0.144617 7 H s
Vector 16 Occ=0.000000D+00 E=-1.025935D-01
MO Center= 8.0D-02, 3.9D-02, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.325042 3 C px 11 0.309462 1 C px
39 -0.265050 2 O s 7 0.260149 1 C px
10 0.235965 1 C s 65 0.226640 3 C px
71 0.220511 3 C pz 67 0.212260 3 C pz
70 -0.195748 3 C py 66 -0.188327 3 C py
Vector 17 Occ=0.000000D+00 E=-5.582229D-02
MO Center= 1.6D-01, 1.5D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.667208 3 C s 72 0.583398 3 C s
39 -0.322768 2 O s 43 -0.300057 2 O s
101 -0.299539 4 O s 15 0.292801 1 C px
14 -0.254281 1 C s 120 0.247557 5 H s
11 0.244701 1 C px 35 -0.234868 2 O s
Vector 18 Occ=0.000000D+00 E=-5.424798D-02
MO Center= 7.4D-01, 1.9D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.459824 3 C py 71 0.413431 3 C pz
66 0.325385 3 C py 67 0.291166 3 C pz
99 -0.245131 4 O py 100 -0.217632 4 O pz
41 -0.214283 2 O py 62 0.203414 3 C py
95 -0.200399 4 O py 42 -0.194830 2 O pz
Vector 19 Occ=0.000000D+00 E= 3.000379D-03
MO Center= -2.2D+00, -2.3D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.056586 1 C s 140 -1.359984 7 H s
130 -1.347821 6 H s 120 -1.127321 5 H s
43 -0.734940 2 O s 72 -0.607128 3 C s
10 0.400266 1 C s 101 0.372727 4 O s
15 0.346668 1 C px 44 0.326096 2 O px
Vector 20 Occ=0.000000D+00 E= 2.554581D-02
MO Center= -4.5D-02, -5.0D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.336213 5 H s 14 -1.909804 1 C s
101 1.535820 4 O s 72 -1.167206 3 C s
68 -1.001043 3 C s 73 -0.821434 3 C px
69 -0.425264 3 C px 17 -0.408229 1 C pz
75 0.402575 3 C pz 43 -0.378677 2 O s
Vector 21 Occ=0.000000D+00 E= 3.596976D-02
MO Center= -5.3D-01, -1.3D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.407371 5 H s 140 -2.218061 7 H s
14 1.571945 1 C s 130 -1.511951 6 H s
68 1.034716 3 C s 72 0.916595 3 C s
16 0.780367 1 C py 17 -0.714700 1 C pz
101 -0.627507 4 O s 43 -0.603153 2 O s
Vector 22 Occ=0.000000D+00 E= 3.649437D-02
MO Center= -1.5D+00, 1.9D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.953981 6 H s 140 -2.460766 7 H s
17 0.666220 1 C pz 16 0.543970 1 C py
120 -0.312029 5 H s 139 0.231766 7 H s
75 -0.230065 3 C pz 14 -0.214835 1 C s
129 -0.184744 6 H s 74 -0.164004 3 C py
Vector 23 Occ=0.000000D+00 E= 6.462041D-02
MO Center= 7.2D-02, -5.4D-02, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.043419 5 H s 101 -1.848887 4 O s
43 1.722877 2 O s 75 -1.401596 3 C pz
74 1.244569 3 C py 130 -1.197999 6 H s
140 -1.181833 7 H s 73 0.970404 3 C px
17 -0.924017 1 C pz 72 -0.844705 3 C s
Vector 24 Occ=0.000000D+00 E= 7.577796D-02
MO Center= 5.3D-02, 1.7D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.017107 6 H s 140 -3.026812 7 H s
74 1.224375 3 C py 75 1.093388 3 C pz
16 0.963226 1 C py 17 0.848230 1 C pz
45 -0.302941 2 O py 46 -0.266195 2 O pz
139 -0.245892 7 H s 129 0.243488 6 H s
Vector 25 Occ=0.000000D+00 E= 8.214453D-02
MO Center= -2.2D-01, 1.4D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.268590 4 O s 73 2.195092 3 C px
72 -2.122742 3 C s 15 2.063769 1 C px
120 -1.791967 5 H s 130 1.747734 6 H s
140 1.712324 7 H s 14 1.545181 1 C s
17 1.204530 1 C pz 16 -1.054583 1 C py
Vector 26 Occ=0.000000D+00 E= 9.400953D-02
MO Center= -1.5D+00, -7.2D-01, 8.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.716566 6 H s 140 -3.700200 7 H s
16 2.898525 1 C py 17 2.566879 1 C pz
129 1.276746 6 H s 139 -1.271762 7 H s
74 -0.353707 3 C py 75 -0.315450 3 C pz
12 0.222964 1 C py 13 0.200866 1 C pz
Vector 27 Occ=0.000000D+00 E= 9.629250D-02
MO Center= -4.5D-01, 2.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.742632 5 H s 72 -2.465921 3 C s
73 2.252272 3 C px 14 -2.082242 1 C s
17 -1.814885 1 C pz 43 1.756570 2 O s
16 1.579161 1 C py 119 0.855147 5 H s
44 -0.549049 2 O px 15 0.486483 1 C px
Vector 28 Occ=0.000000D+00 E= 1.056346D-01
MO Center= -1.6D+00, 3.0D-02, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.590597 2 O s 120 -2.774975 5 H s
17 2.252406 1 C pz 14 -2.181417 1 C s
16 -2.026198 1 C py 68 -1.955689 3 C s
15 -1.759146 1 C px 140 1.469890 7 H s
130 1.426622 6 H s 119 -0.950994 5 H s
Vector 29 Occ=0.000000D+00 E= 1.213496D-01
MO Center= -1.7D+00, -1.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.337729 1 C s 72 -4.529764 3 C s
140 -2.851053 7 H s 130 -2.818582 6 H s
73 2.335767 3 C px 120 -2.153071 5 H s
10 -1.751098 1 C s 15 1.350865 1 C px
68 -1.258738 3 C s 44 1.032204 2 O px
Vector 30 Occ=0.000000D+00 E= 1.517890D-01
MO Center= -1.1D+00, -7.4D-01, 8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.249164 3 C s 120 -4.359906 5 H s
15 -3.407066 1 C px 68 3.207380 3 C s
43 -3.100701 2 O s 73 -2.836730 3 C px
101 -2.112937 4 O s 17 1.589652 1 C pz
14 -1.427149 1 C s 16 -1.409226 1 C py
Vector 31 Occ=0.000000D+00 E= 1.683756D-01
MO Center= -1.6D+00, -1.2D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.197247 3 C s 140 -3.580098 7 H s
120 3.374548 5 H s 68 2.522026 3 C s
14 -2.209582 1 C s 15 -2.175868 1 C px
130 -2.065370 6 H s 73 -1.895426 3 C px
101 -1.777387 4 O s 43 -1.731914 2 O s
Vector 32 Occ=0.000000D+00 E= 1.687145D-01
MO Center= -2.0D+00, 2.7D-02, -5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.593067 6 H s 140 -3.516833 7 H s
129 -2.122714 6 H s 139 1.708299 7 H s
17 1.527648 1 C pz 16 1.311554 1 C py
13 -1.232322 1 C pz 72 -1.140958 3 C s
12 -1.011036 1 C py 120 -0.626304 5 H s
Vector 33 Occ=0.000000D+00 E= 1.782844D-01
MO Center= 5.4D-01, -1.3D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.485681 3 C s 14 3.886476 1 C s
10 3.314125 1 C s 43 -2.943784 2 O s
119 -1.631287 5 H s 46 1.340512 2 O pz
101 -1.306518 4 O s 45 -1.192911 2 O py
64 -1.194202 3 C s 104 -1.130738 4 O pz
Vector 34 Occ=0.000000D+00 E= 2.152680D-01
MO Center= 8.3D-01, 2.2D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.524729 6 H s 140 -1.519068 7 H s
16 1.311445 1 C py 103 1.253409 4 O py
17 1.163121 1 C pz 104 1.115082 4 O pz
45 -0.904794 2 O py 46 -0.808190 2 O pz
74 -0.588476 3 C py 75 -0.528557 3 C pz
Vector 35 Occ=0.000000D+00 E= 2.443171D-01
MO Center= 4.1D-01, 1.7D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.054574 1 C s 43 -4.567655 2 O s
72 -4.524808 3 C s 10 4.197818 1 C s
101 3.467614 4 O s 68 -2.850053 3 C s
119 -2.793766 5 H s 73 2.652312 3 C px
102 -2.576315 4 O px 120 -2.084152 5 H s
Vector 36 Occ=0.000000D+00 E= 2.556871D-01
MO Center= -1.1D+00, -1.8D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.349417 1 C s 10 5.513574 1 C s
72 -5.059194 3 C s 129 -3.764110 6 H s
139 -3.759921 7 H s 68 -3.622345 3 C s
119 -2.837915 5 H s 44 2.284628 2 O px
15 2.255822 1 C px 130 -2.117285 6 H s
Vector 37 Occ=0.000000D+00 E= 2.583885D-01
MO Center= 1.4D+00, -1.6D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.365040 1 C s 73 3.051104 3 C px
72 -2.599692 3 C s 102 -1.933448 4 O px
43 -1.873532 2 O s 44 -1.679325 2 O px
15 1.472467 1 C px 68 1.404115 3 C s
75 1.073742 3 C pz 74 -0.973058 3 C py
Vector 38 Occ=0.000000D+00 E= 2.659580D-01
MO Center= 5.3D-01, -1.2D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.681766 6 H s 140 -2.679229 7 H s
45 -1.996678 2 O py 74 1.820098 3 C py
46 -1.780654 2 O pz 75 1.638155 3 C pz
16 1.476468 1 C py 17 1.301386 1 C pz
103 -1.302555 4 O py 104 -1.166470 4 O pz
Vector 39 Occ=0.000000D+00 E= 2.792023D-01
MO Center= 1.6D+00, 7.5D-01, -8.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.994885 4 O s 43 -5.049006 2 O s
68 -3.583132 3 C s 69 -2.588757 3 C px
14 -2.364053 1 C s 73 -2.336629 3 C px
71 1.573513 3 C pz 75 1.553309 3 C pz
70 -1.395871 3 C py 74 -1.382042 3 C py
Vector 40 Occ=0.000000D+00 E= 2.833610D-01
MO Center= 2.8D-01, -5.8D-01, 6.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.799941 3 C s 44 6.391786 2 O px
14 5.653223 1 C s 10 5.390836 1 C s
68 -5.316706 3 C s 73 3.172459 3 C px
15 2.765156 1 C px 101 -2.074579 4 O s
43 2.023601 2 O s 11 1.516850 1 C px
Vector 41 Occ=0.000000D+00 E= 3.019494D-01
MO Center= -5.4D-02, 3.2D-02, -3.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.405585 2 O s 68 -10.062456 3 C s
72 -9.124594 3 C s 73 4.358451 3 C px
101 3.564657 4 O s 10 -2.613374 1 C s
102 -2.452150 4 O px 120 1.755179 5 H s
46 -1.569611 2 O pz 15 1.531761 1 C px
Vector 42 Occ=0.000000D+00 E= 3.931529D-01
MO Center= -1.3D+00, -3.3D-01, 3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -1.649644 7 H s 129 1.635588 6 H s
16 1.186231 1 C py 128 -1.091323 6 H s
138 1.094599 7 H s 17 1.042127 1 C pz
12 -0.735237 1 C py 13 -0.648539 1 C pz
74 -0.486439 3 C py 140 -0.488450 7 H s
Vector 43 Occ=0.000000D+00 E= 4.069803D-01
MO Center= -1.7D+00, 1.8D-02, -1.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.608969 3 C s 14 -2.681240 1 C s
119 -2.578587 5 H s 17 2.374569 1 C pz
16 -2.101074 1 C py 120 -2.089701 5 H s
39 -2.034897 2 O s 72 2.009164 3 C s
43 -1.770506 2 O s 129 1.625150 6 H s
Vector 44 Occ=0.000000D+00 E= 4.553337D-01
MO Center= -8.5D-01, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.651888 6 H s 140 -1.653816 7 H s
16 1.420938 1 C py 17 1.258612 1 C pz
45 -0.638331 2 O py 70 0.629831 3 C py
46 -0.566858 2 O pz 139 -0.561009 7 H s
71 0.557851 3 C pz 129 0.556522 6 H s
Vector 45 Occ=0.000000D+00 E= 4.714334D-01
MO Center= -9.8D-01, 3.2D-02, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.424070 1 C s 43 -5.170297 2 O s
14 4.995120 1 C s 6 -3.015013 1 C s
11 2.891891 1 C px 68 2.840424 3 C s
129 -2.044337 6 H s 139 -2.047441 7 H s
72 1.914470 3 C s 27 -1.646526 1 C dyy
Vector 46 Occ=0.000000D+00 E= 5.050509D-01
MO Center= -1.8D+00, -4.4D-01, 5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.435478 1 C s 68 -7.257423 3 C s
10 -3.297651 1 C s 43 2.912934 2 O s
120 -2.791675 5 H s 69 2.704913 3 C px
64 2.595224 3 C s 44 2.092972 2 O px
97 -2.016607 4 O s 72 -1.982751 3 C s
Vector 47 Occ=0.000000D+00 E= 5.154051D-01
MO Center= -1.5D+00, -6.5D-02, 8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.729262 1 C s 6 -5.408725 1 C s
14 5.057237 1 C s 129 -4.076290 6 H s
139 -4.093716 7 H s 68 -3.516464 3 C s
72 -3.348364 3 C s 24 -3.102944 1 C dxx
29 -2.773085 1 C dzz 27 -2.736168 1 C dyy
Vector 48 Occ=0.000000D+00 E= 5.296019D-01
MO Center= -1.8D+00, -4.8D-01, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.412309 1 C s 119 -4.511152 5 H s
43 -4.242337 2 O s 68 2.891194 3 C s
10 2.586409 1 C s 13 2.566917 1 C pz
140 -2.456449 7 H s 130 -2.421143 6 H s
12 -2.306779 1 C py 120 2.000338 5 H s
Vector 49 Occ=0.000000D+00 E= 5.310787D-01
MO Center= -7.1D-01, 3.0D-02, -5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.438075 6 H s 140 -2.399223 7 H s
12 -2.128013 1 C py 129 -2.097277 6 H s
139 2.061361 7 H s 13 -1.921983 1 C pz
16 1.141848 1 C py 17 1.025206 1 C pz
70 0.980679 3 C py 71 0.856241 3 C pz
Vector 50 Occ=0.000000D+00 E= 5.522520D-01
MO Center= -4.2D-01, 8.0D-02, -9.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.149174 1 C py 129 2.013793 6 H s
139 -2.009257 7 H s 13 1.910752 1 C pz
70 1.526404 3 C py 71 1.358013 3 C pz
130 -1.349307 6 H s 140 1.340438 7 H s
128 0.805205 6 H s 138 -0.802554 7 H s
Vector 51 Occ=0.000000D+00 E= 5.738388D-01
MO Center= 4.3D-01, 2.5D-01, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.601920 3 C s 101 -7.437913 4 O s
64 -6.469242 3 C s 43 -5.454246 2 O s
82 -3.592750 3 C dxx 72 3.438286 3 C s
14 3.277484 1 C s 87 -3.235078 3 C dzz
85 -3.188267 3 C dyy 102 2.522038 4 O px
Vector 52 Occ=0.000000D+00 E= 6.037657D-01
MO Center= 1.5D-01, 6.2D-02, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.409347 4 O s 14 6.928046 1 C s
69 -6.254166 3 C px 68 -6.168870 3 C s
43 -5.662919 2 O s 97 5.226162 4 O s
71 4.339113 3 C pz 70 -3.845887 3 C py
39 -3.084715 2 O s 72 -3.014799 3 C s
Vector 53 Occ=0.000000D+00 E= 6.229439D-01
MO Center= 4.8D-01, -3.7D-01, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.547468 3 C s 43 -9.513135 2 O s
72 6.493024 3 C s 14 -5.598444 1 C s
44 -5.451209 2 O px 64 -4.408802 3 C s
71 3.747054 3 C pz 70 -3.320886 3 C py
10 -2.998529 1 C s 39 -2.647549 2 O s
Vector 54 Occ=0.000000D+00 E= 6.575752D-01
MO Center= -3.3D-01, -1.4D-02, 1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.003170 1 C py 13 0.889387 1 C pz
45 -0.871568 2 O py 46 -0.773364 2 O pz
83 0.645137 3 C dxy 84 0.572318 3 C dxz
129 0.568689 6 H s 139 -0.567453 7 H s
70 0.423477 3 C py 85 -0.397815 3 C dyy
Vector 55 Occ=0.000000D+00 E= 6.935574D-01
MO Center= -1.7D-01, -2.5D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.769096 1 C s 43 -7.403043 2 O s
6 -4.323425 1 C s 44 4.165754 2 O px
11 3.509121 1 C px 27 -2.330147 1 C dyy
29 -2.313412 1 C dzz 24 -2.083077 1 C dxx
68 1.890112 3 C s 69 -1.656602 3 C px
Vector 56 Occ=0.000000D+00 E= 7.338078D-01
MO Center= -3.4D-01, -1.9D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.969834 2 O s 39 4.630856 2 O s
68 -4.645402 3 C s 69 4.640899 3 C px
14 -2.998939 1 C s 101 -2.755443 4 O s
71 -2.639208 3 C pz 70 2.339824 3 C py
40 1.227761 2 O px 86 1.113018 3 C dyz
Vector 57 Occ=0.000000D+00 E= 7.772165D-01
MO Center= 7.3D-01, 2.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.617106 2 O s 69 5.533979 3 C px
101 -5.086523 4 O s 68 -4.764788 3 C s
97 -4.185171 4 O s 71 -3.989577 3 C pz
70 3.536099 3 C py 39 2.919329 2 O s
10 2.734867 1 C s 64 2.189155 3 C s
Vector 58 Occ=0.000000D+00 E= 8.155251D-01
MO Center= -1.9D+00, -2.6D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.732527 7 H pz 135 0.707659 6 H py
125 -0.529886 5 H py 126 -0.469803 5 H pz
136 -0.238312 6 H pz 145 -0.151869 7 H py
70 0.057752 3 C py 83 -0.053920 3 C dxy
27 0.048401 1 C dyy 29 -0.047972 1 C dzz
Vector 59 Occ=0.000000D+00 E= 8.532553D-01
MO Center= 1.8D-01, 5.5D-02, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.172910 3 C dxy 84 1.067827 3 C dxz
87 -0.874705 3 C dzz 85 0.853069 3 C dyy
128 -0.814278 6 H s 138 0.805265 7 H s
99 -0.749664 4 O py 100 -0.638768 4 O pz
25 0.598845 1 C dxy 26 0.544520 1 C dxz
Vector 60 Occ=0.000000D+00 E= 8.580913D-01
MO Center= 2.3D-01, -2.5D-02, 3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.697275 4 O s 64 -4.001136 3 C s
82 -3.767379 3 C dxx 14 -3.499239 1 C s
43 -3.042031 2 O s 101 3.045933 4 O s
39 2.614277 2 O s 69 -2.473593 3 C px
84 2.439898 3 C dxz 10 2.247564 1 C s
Vector 61 Occ=0.000000D+00 E= 9.451389D-01
MO Center= -3.6D-01, -3.9D-02, 4.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.223262 1 C py 13 1.082257 1 C pz
128 0.937536 6 H s 138 -0.937702 7 H s
99 -0.806199 4 O py 41 0.764707 2 O py
100 -0.715615 4 O pz 45 -0.699165 2 O py
42 0.678257 2 O pz 46 -0.622260 2 O pz
Vector 62 Occ=0.000000D+00 E= 9.699378D-01
MO Center= 4.2D-01, -5.6D-02, 6.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.732221 2 O s 68 -5.675806 3 C s
97 -4.366326 4 O s 39 -3.407935 2 O s
101 3.192696 4 O s 14 -2.917491 1 C s
72 -2.647529 3 C s 10 -1.911794 1 C s
93 1.604849 4 O s 35 1.569536 2 O s
Vector 63 Occ=0.000000D+00 E= 9.852649D-01
MO Center= -2.9D-02, 6.6D-02, -7.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.054881 2 O s 68 -4.657019 3 C s
97 4.076959 4 O s 98 -2.300533 4 O px
10 -1.923358 1 C s 72 1.918855 3 C s
64 -1.903611 3 C s 84 1.864523 3 C dxz
86 1.740749 3 C dyz 83 -1.653370 3 C dxy
Vector 64 Occ=0.000000D+00 E= 1.004852D+00
MO Center= 4.2D-01, 3.5D-01, -4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.387999 4 O py 100 1.234725 4 O pz
12 1.124280 1 C py 13 1.026559 1 C pz
103 -1.003600 4 O py 104 -0.886814 4 O pz
74 0.648477 3 C py 25 0.642510 1 C dxy
75 0.600684 3 C pz 26 0.559756 1 C dxz
Vector 65 Occ=0.000000D+00 E= 1.008495D+00
MO Center= 4.6D-01, 1.2D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.327104 1 C s 43 2.950280 2 O s
101 -2.878280 4 O s 72 -2.816865 3 C s
73 2.429756 3 C px 98 2.150489 4 O px
64 2.106878 3 C s 68 -2.015363 3 C s
118 1.843743 5 H s 40 -1.709198 2 O px
Vector 66 Occ=0.000000D+00 E= 1.039586D+00
MO Center= -2.6D-01, 7.1D-02, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.931129 4 O s 43 -2.780720 2 O s
39 2.560266 2 O s 72 -1.830254 3 C s
69 -1.745384 3 C px 14 1.656154 1 C s
40 -1.631457 2 O px 44 1.601186 2 O px
11 -1.160592 1 C px 98 -1.152863 4 O px
Vector 67 Occ=0.000000D+00 E= 1.040343D+00
MO Center= 4.5D-01, 3.4D-01, -3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.264115 3 C s 10 2.325641 1 C s
39 -2.265779 2 O s 72 2.182260 3 C s
43 -1.789404 2 O s 73 -1.216748 3 C px
101 -1.198180 4 O s 64 -1.176120 3 C s
14 -1.134374 1 C s 102 1.121897 4 O px
Vector 68 Occ=0.000000D+00 E= 1.069937D+00
MO Center= -7.2D-01, -2.8D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.858138 6 H s 138 -1.859512 7 H s
12 1.702753 1 C py 130 -1.562826 6 H s
140 1.564089 7 H s 13 1.508242 1 C pz
16 -1.174112 1 C py 17 -1.040131 1 C pz
27 0.934507 1 C dyy 29 -0.932060 1 C dzz
Vector 69 Occ=0.000000D+00 E= 1.081446D+00
MO Center= -5.6D-01, -2.4D-01, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.279340 3 C s 10 -4.564878 1 C s
14 -2.641027 1 C s 40 -2.587255 2 O px
43 -1.744643 2 O s 69 -1.643794 3 C px
11 -1.621880 1 C px 46 1.403333 2 O pz
129 1.356976 6 H s 139 1.357770 7 H s
Vector 70 Occ=0.000000D+00 E= 1.103169D+00
MO Center= -7.1D-01, -2.5D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.512748 4 O s 68 -6.105044 3 C s
43 3.179455 2 O s 118 -2.623103 5 H s
13 2.286690 1 C pz 28 -2.036995 1 C dyz
12 -2.024980 1 C py 72 -1.925281 3 C s
42 -1.908618 2 O pz 64 -1.819768 3 C s
Vector 71 Occ=0.000000D+00 E= 1.149234D+00
MO Center= -3.7D-01, -1.7D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.608441 1 C dxy 26 1.427619 1 C dxz
41 -1.378915 2 O py 42 -1.223039 2 O pz
45 0.756658 2 O py 134 0.706171 6 H px
144 -0.704971 7 H px 130 -0.700196 6 H s
140 0.699917 7 H s 128 -0.685418 6 H s
Vector 72 Occ=0.000000D+00 E= 1.173583D+00
MO Center= -1.7D+00, -2.5D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.389772 1 C s 14 6.237458 1 C s
11 4.540589 1 C px 43 -3.223239 2 O s
97 -3.038298 4 O s 40 2.238430 2 O px
44 1.988561 2 O px 119 -1.967912 5 H s
6 -1.832780 1 C s 29 -1.694931 1 C dzz
Vector 73 Occ=0.000000D+00 E= 1.280960D+00
MO Center= -4.4D-01, -1.4D-01, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.712144 3 C s 97 6.492942 4 O s
69 -4.763115 3 C px 39 -4.569858 2 O s
43 -4.439358 2 O s 64 -4.011252 3 C s
40 2.817051 2 O px 87 -2.679339 3 C dzz
85 -2.488915 3 C dyy 71 2.280779 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.294344D+00
MO Center= -1.5D+00, -4.3D-01, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.684336 1 C dyy 29 -1.671971 1 C dzz
125 1.301867 5 H py 12 -1.163096 1 C py
126 1.154608 5 H pz 139 1.075485 7 H s
129 -1.055629 6 H s 13 -1.005836 1 C pz
25 0.843902 1 C dxy 146 0.815180 7 H pz
Vector 75 Occ=0.000000D+00 E= 1.333000D+00
MO Center= -1.4D+00, -1.3D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.951585 4 O s 69 -4.203234 3 C px
43 -3.768503 2 O s 39 -3.674361 2 O s
28 -3.531561 1 C dyz 101 3.322888 4 O s
71 3.158146 3 C pz 70 -2.797557 3 C py
98 -1.349379 4 O px 146 1.264887 7 H pz
Vector 76 Occ=0.000000D+00 E= 1.373770D+00
MO Center= 4.6D-01, 2.9D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.735778 3 C s 39 13.125151 2 O s
101 -9.346229 4 O s 97 -9.176500 4 O s
69 8.627220 3 C px 71 -6.468926 3 C pz
64 -6.141319 3 C s 70 5.733648 3 C py
82 -4.474444 3 C dxx 87 -4.441853 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.391207D+00
MO Center= -1.8D+00, -2.5D-02, 4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.421756 7 H s 128 3.387805 6 H s
12 2.982857 1 C py 13 2.598083 1 C pz
139 -2.245643 7 H s 129 2.212217 6 H s
145 2.134772 7 H py 136 2.052032 6 H pz
8 1.672631 1 C py 29 -1.494739 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.398353D+00
MO Center= -1.6D+00, -4.3D-01, 4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.668421 5 H s 10 3.054255 1 C s
13 -2.403927 1 C pz 119 2.410554 5 H s
28 2.189360 1 C dyz 12 2.078217 1 C py
126 -1.842650 5 H pz 125 1.632349 5 H py
68 -1.565017 3 C s 9 -1.546244 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.437436D+00
MO Center= -1.3D+00, -2.7D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.038145 1 C s 68 8.679020 3 C s
43 -7.580789 2 O s 6 -7.502603 1 C s
27 -6.128632 1 C dyy 29 -6.122895 1 C dzz
24 -5.122160 1 C dxx 97 5.107599 4 O s
64 -3.225097 3 C s 69 -3.188722 3 C px
Vector 80 Occ=0.000000D+00 E= 1.454799D+00
MO Center= 6.1D-03, -8.7D-02, 9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.925732 3 C s 97 10.725745 4 O s
43 -10.420665 2 O s 64 -7.949375 3 C s
10 -7.281449 1 C s 69 -7.106121 3 C px
39 -6.277606 2 O s 82 -5.706121 3 C dxx
87 -5.544980 3 C dzz 85 -5.508951 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.482691D+00
MO Center= 1.1D+00, 4.9D-01, -5.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.828442 4 O dxy 113 0.733664 4 O dxz
25 -0.727430 1 C dxy 26 -0.644515 1 C dxz
114 -0.628409 4 O dyy 116 0.625325 4 O dzz
12 -0.549256 1 C py 128 -0.535050 6 H s
138 0.529087 7 H s 29 0.496790 1 C dzz
Vector 82 Occ=0.000000D+00 E= 1.524083D+00
MO Center= 1.2D+00, 5.1D-01, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.669867 1 C s 14 2.217220 1 C s
68 -2.213193 3 C s 39 -2.064817 2 O s
11 1.483417 1 C px 40 1.317102 2 O px
115 -1.301605 4 O dyz 64 1.151086 3 C s
97 -1.070856 4 O s 44 0.939467 2 O px
Vector 83 Occ=0.000000D+00 E= 1.559633D+00
MO Center= -1.7D+00, -2.9D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.853816 1 C s 10 -5.114009 1 C s
27 4.824350 1 C dyy 29 4.791612 1 C dzz
14 4.081125 1 C s 128 -3.719049 6 H s
138 -3.717176 7 H s 118 -3.436370 5 H s
11 -3.413023 1 C px 145 2.462548 7 H py
Vector 84 Occ=0.000000D+00 E= 1.728641D+00
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.245511 1 C dxy 26 1.102408 1 C dxz
41 -0.793617 2 O py 12 0.787347 1 C py
56 -0.715007 2 O dyy 58 0.714952 2 O dzz
42 -0.702608 2 O pz 13 0.698850 1 C pz
54 0.698207 2 O dxy 128 0.678962 6 H s
Vector 85 Occ=0.000000D+00 E= 1.746116D+00
MO Center= -1.3D-01, -1.8D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.779468 3 C s 10 1.727068 1 C s
6 -1.641737 1 C s 57 -1.554873 2 O dyz
64 -1.533608 3 C s 24 -1.519239 1 C dxx
97 1.434586 4 O s 40 -1.351498 2 O px
82 -1.285375 3 C dxx 43 -1.272005 2 O s
Vector 86 Occ=0.000000D+00 E= 1.859653D+00
MO Center= 3.6D-01, -4.4D-02, 5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.221787 2 O dxy 55 1.082779 2 O dxz
25 1.005049 1 C dxy 26 0.890867 1 C dxz
112 -0.504037 4 O dxy 128 -0.497671 6 H s
138 0.497116 7 H s 114 -0.468798 4 O dyy
116 0.468698 4 O dzz 113 -0.446667 4 O dxz
Vector 87 Occ=0.000000D+00 E= 1.947022D+00
MO Center= -3.5D-02, -1.1D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.936001 2 O s 43 1.710788 2 O s
40 -1.504184 2 O px 11 -1.461576 1 C px
24 -1.340476 1 C dxx 68 -1.307738 3 C s
6 -1.273745 1 C s 14 -1.227763 1 C s
58 -0.836334 2 O dzz 35 -0.820779 2 O s
Vector 88 Occ=0.000000D+00 E= 2.244351D+00
MO Center= 4.9D-01, 6.4D-02, -7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.524532 4 O s 39 9.278276 2 O s
84 8.481911 3 C dxz 64 -7.986671 3 C s
82 -7.853727 3 C dxx 83 -7.516806 3 C dxy
86 4.959174 3 C dyz 87 -4.231445 3 C dzz
85 -3.630843 3 C dyy 98 -3.533717 4 O px
Vector 89 Occ=0.000000D+00 E= 2.301032D+00
MO Center= 6.8D-01, 2.4D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.743592 2 O s 86 4.264712 3 C dyz
64 -3.985453 3 C s 40 3.419973 2 O px
84 3.242270 3 C dxz 87 -3.246405 3 C dzz
83 -2.889220 3 C dxy 85 -2.741633 3 C dyy
98 -2.554037 4 O px 97 2.526347 4 O s
Vector 90 Occ=0.000000D+00 E= 2.310846D+00
MO Center= 8.5D-01, 2.2D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.725660 3 C dxy 84 2.432809 3 C dxz
87 -1.745808 3 C dzz 85 1.727639 3 C dyy
99 -1.533173 4 O py 41 1.456919 2 O py
100 -1.360654 4 O pz 42 1.285678 2 O pz
112 1.226649 4 O dxy 113 1.086745 4 O dxz
Vector 91 Occ=0.000000D+00 E= 2.393372D+00
MO Center= 3.1D-01, -1.1D-01, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.045356 2 O s 68 -5.793609 3 C s
43 3.041782 2 O s 69 2.363507 3 C px
40 1.870486 2 O px 42 -1.808948 2 O pz
71 -1.767222 3 C pz 41 1.602768 2 O py
64 -1.564220 3 C s 70 1.566167 3 C py
Vector 92 Occ=0.000000D+00 E= 2.523844D+00
MO Center= -1.4D+00, -4.8D-02, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.510183 6 H s 138 -2.511518 7 H s
12 1.366701 1 C py 13 1.211658 1 C pz
127 -1.027008 6 H s 137 1.027232 7 H s
136 0.856794 6 H pz 145 0.858301 7 H py
8 0.668786 1 C py 16 -0.603386 1 C py
Vector 93 Occ=0.000000D+00 E= 2.566641D+00
MO Center= 1.2D+00, 4.4D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.895900 4 O s 39 9.097905 2 O s
69 7.147724 3 C px 43 6.172701 2 O s
101 -5.462159 4 O s 71 -5.274689 3 C pz
70 4.674822 3 C py 98 3.315340 4 O px
65 2.496054 3 C px 40 2.403069 2 O px
Vector 94 Occ=0.000000D+00 E= 2.707435D+00
MO Center= -1.3D+00, -3.5D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.942621 4 O s 82 3.676113 3 C dxx
118 -3.643506 5 H s 64 2.966002 3 C s
84 -2.937320 3 C dxz 83 2.604054 3 C dxy
39 -2.054393 2 O s 14 1.709369 1 C s
13 1.692121 1 C pz 12 -1.503130 1 C py
Vector 95 Occ=0.000000D+00 E= 2.716921D+00
MO Center= 4.3D-01, 1.6D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.421886 3 C py 67 1.255091 3 C pz
128 -1.082164 6 H s 138 1.078454 7 H s
62 -0.906846 3 C py 70 -0.840774 3 C py
63 -0.800671 3 C pz 12 -0.754857 1 C py
71 -0.744530 3 C pz 13 -0.674434 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.729732D+00
MO Center= 6.9D-01, 1.7D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.099841 3 C px 97 -1.728034 4 O s
10 -1.657458 1 C s 39 1.541512 2 O s
67 -1.435402 3 C pz 66 1.266144 3 C py
101 -1.123205 4 O s 98 0.939623 4 O px
61 0.896673 3 C px 65 -0.896464 3 C px
Vector 97 Occ=0.000000D+00 E= 2.891321D+00
MO Center= -3.3D-01, -3.6D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.891180 2 O s 14 3.007977 1 C s
43 -2.587934 2 O s 58 -2.298211 2 O dzz
56 -2.272098 2 O dyy 53 -2.179499 2 O dxx
101 -1.624620 4 O s 97 1.613809 4 O s
10 1.351732 1 C s 35 -1.341567 2 O s
Vector 98 Occ=0.000000D+00 E= 2.957436D+00
MO Center= -1.0D+00, -1.4D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.497024 1 C s 118 -3.864143 5 H s
128 -3.808703 6 H s 138 -3.808229 7 H s
14 -3.543080 1 C s 27 2.483343 1 C dyy
29 2.477679 1 C dzz 39 -2.421616 2 O s
24 2.267049 1 C dxx 145 1.429851 7 H py
Vector 99 Occ=0.000000D+00 E= 3.002995D+00
MO Center= 1.2D+00, 5.1D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.101319 4 O s 39 -3.616830 2 O s
111 -2.472978 4 O dxx 116 -2.389644 4 O dzz
114 -2.357371 4 O dyy 93 -1.772027 4 O s
65 1.675893 3 C px 69 -1.681835 3 C px
71 1.278004 3 C pz 101 -1.251009 4 O s
Vector 100 Occ=0.000000D+00 E= 3.026566D+00
MO Center= 3.6D-01, 1.0D-01, -1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.976894 3 C dxy 78 0.866278 3 C dxz
128 0.613240 6 H s 138 -0.611966 7 H s
79 -0.586421 3 C dyy 81 0.586314 3 C dzz
27 0.419490 1 C dyy 29 -0.419843 1 C dzz
85 0.352132 3 C dyy 87 -0.351693 3 C dzz
Vector 101 Occ=0.000000D+00 E= 3.082909D+00
MO Center= -1.6D+00, -2.1D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.068408 6 H s 138 -2.076628 7 H s
12 0.988592 1 C py 25 -0.972409 1 C dxy
8 0.886817 1 C py 13 0.874186 1 C pz
19 0.864837 1 C dxy 26 -0.859608 1 C dxz
27 0.815007 1 C dyy 29 -0.811882 1 C dzz
Vector 102 Occ=0.000000D+00 E= 3.109230D+00
MO Center= -1.1D+00, -1.5D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.819178 6 H s 138 2.811414 7 H s
6 -1.945149 1 C s 39 1.633473 2 O s
28 -1.342155 1 C dyz 27 -1.282773 1 C dyy
29 -1.123707 1 C dzz 82 -0.888960 3 C dxx
43 0.848019 2 O s 10 -0.810264 1 C s
Vector 103 Occ=0.000000D+00 E= 3.143375D+00
MO Center= -6.2D-01, -1.2D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.522565 5 H s 97 3.437965 4 O s
6 2.443844 1 C s 128 -2.054535 6 H s
138 -2.055552 7 H s 39 -1.728885 2 O s
29 1.524650 1 C dzz 27 1.385901 1 C dyy
10 1.237015 1 C s 69 -1.162155 3 C px
Vector 104 Occ=0.000000D+00 E= 3.232292D+00
MO Center= -1.8D-01, -6.0D-02, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.333242 1 C dyz 43 1.167885 2 O s
10 -1.126448 1 C s 6 1.038929 1 C s
128 -0.954464 6 H s 138 -0.953866 7 H s
7 -0.842384 1 C px 65 0.769588 3 C px
76 -0.772278 3 C dxx 27 0.698381 1 C dyy
Vector 105 Occ=0.000000D+00 E= 3.265861D+00
MO Center= -2.8D-01, 1.2D-03, -1.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.943229 1 C dxy 26 0.836062 1 C dxz
79 0.688309 3 C dyy 81 -0.687878 3 C dzz
19 -0.653030 1 C dxy 20 -0.578891 1 C dxz
54 0.414701 2 O dxy 77 0.402795 3 C dxy
8 -0.374710 1 C py 55 0.367368 2 O dxz
Vector 106 Occ=0.000000D+00 E= 3.294375D+00
MO Center= -9.9D-01, -1.8D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.958554 4 O s 10 4.528473 1 C s
40 3.142285 2 O px 69 2.865469 3 C px
11 2.543141 1 C px 6 -2.272924 1 C s
71 -2.011887 3 C pz 29 -1.813002 1 C dzz
70 1.783121 3 C py 27 -1.771439 1 C dyy
Vector 107 Occ=0.000000D+00 E= 3.358323D+00
MO Center= -2.8D-01, -1.9D-02, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.014443 3 C dxy 78 0.898981 3 C dxz
27 -0.738759 1 C dyy 29 0.738433 1 C dzz
25 -0.554967 1 C dxy 19 0.549106 1 C dxy
128 -0.547772 6 H s 138 0.548464 7 H s
26 -0.490597 1 C dxz 20 0.485701 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.420214D+00
MO Center= -1.1D+00, -2.0D-01, 2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.235440 4 O s 39 -5.083951 2 O s
69 -3.150487 3 C px 71 1.755052 3 C pz
64 -1.657253 3 C s 14 1.599638 1 C s
43 -1.600259 2 O s 70 -1.555680 3 C py
98 -1.442296 4 O px 10 1.294592 1 C s
Vector 109 Occ=0.000000D+00 E= 3.476953D+00
MO Center= -9.0D-01, -2.5D-01, 2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.178506 2 O s 97 -8.007161 4 O s
69 4.362097 3 C px 71 -3.119234 3 C pz
118 3.059802 5 H s 70 2.764499 3 C py
43 2.708430 2 O s 9 -2.082793 1 C pz
65 2.062262 3 C px 8 1.846821 1 C py
Vector 110 Occ=0.000000D+00 E= 3.512152D+00
MO Center= -1.6D+00, -2.5D-01, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.340591 6 H s 138 -3.341283 7 H s
8 2.671110 1 C py 9 2.368210 1 C pz
12 1.955477 1 C py 13 1.733493 1 C pz
145 1.581117 7 H py 136 1.544060 6 H pz
27 1.377996 1 C dyy 29 -1.377247 1 C dzz
Vector 111 Occ=0.000000D+00 E= 3.593643D+00
MO Center= -2.9D-02, -3.4D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.497264 2 O s 97 -7.199961 4 O s
69 4.420062 3 C px 68 3.457220 3 C s
71 -3.349264 3 C pz 101 -3.035211 4 O s
70 2.968311 3 C py 65 2.939996 3 C px
42 -2.314867 2 O pz 41 2.051672 2 O py
Vector 112 Occ=0.000000D+00 E= 3.672500D+00
MO Center= -8.4D-01, -1.2D-01, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.859494 4 O s 68 1.701078 3 C s
28 -1.442487 1 C dyz 14 -1.420951 1 C s
40 1.410949 2 O px 128 1.340859 6 H s
138 1.339267 7 H s 39 1.298016 2 O s
53 -1.196549 2 O dxx 13 1.186087 1 C pz
Vector 113 Occ=0.000000D+00 E= 3.758255D+00
MO Center= -1.9D+00, -2.7D-01, 3.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 0.724591 7 H pz 132 0.700254 6 H py
122 -0.538362 5 H py 146 -0.521063 7 H pz
135 -0.501843 6 H py 123 -0.477353 5 H pz
125 0.396542 5 H py 126 0.351468 5 H pz
133 -0.239859 6 H pz 136 0.185129 6 H pz
Vector 114 Occ=0.000000D+00 E= 3.843657D+00
MO Center= -2.9D-01, -9.4D-02, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.427008 2 O s 84 2.474176 3 C dxz
97 -2.452679 4 O s 83 -2.192781 3 C dxy
68 -1.783591 3 C s 69 1.645163 3 C px
86 1.528748 3 C dyz 28 -1.366152 1 C dyz
71 -1.279281 3 C pz 78 -1.163827 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.892349D+00
MO Center= -1.8D+00, -5.8D-02, 6.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768902 6 H px 141 -0.769514 7 H px
134 -0.613007 6 H px 144 0.613571 7 H px
25 -0.576556 1 C dxy 19 0.518948 1 C dxy
26 -0.510574 1 C dxz 12 -0.486296 1 C py
20 0.459736 1 C dxz 13 -0.430945 1 C pz
Vector 116 Occ=0.000000D+00 E= 4.013475D+00
MO Center= -1.2D+00, -1.6D-01, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.557224 2 O s 68 -3.748480 3 C s
43 2.040928 2 O s 84 1.992376 3 C dxz
69 1.825781 3 C px 83 -1.765660 3 C dxy
71 -1.278477 3 C pz 28 -1.178320 1 C dyz
82 -1.142687 3 C dxx 70 1.132648 3 C py
Vector 117 Occ=0.000000D+00 E= 4.040035D+00
MO Center= -1.9D+00, -5.1D-01, 5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.756756 1 C py 125 -0.707993 5 H py
122 0.699434 5 H py 13 0.682684 1 C pz
126 -0.626414 5 H pz 123 0.617589 5 H pz
25 -0.536957 1 C dxy 19 0.514936 1 C dxy
129 0.493416 6 H s 139 -0.492181 7 H s
Vector 118 Occ=0.000000D+00 E= 4.047699D+00
MO Center= -1.8D+00, -2.2D-02, 1.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.022056 1 C s 28 0.967654 1 C dyz
13 0.824233 1 C pz 97 0.813121 4 O s
143 0.787517 7 H pz 132 -0.780730 6 H py
146 -0.783388 7 H pz 135 0.762517 6 H py
12 -0.742072 1 C py 119 -0.573742 5 H s
Vector 119 Occ=0.000000D+00 E= 4.103935D+00
MO Center= -1.6D+00, -4.4D-01, 5.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.013133 3 C s 39 2.805821 2 O s
43 2.112393 2 O s 97 -1.485855 4 O s
10 -1.385507 1 C s 69 1.250388 3 C px
71 -1.136623 3 C pz 11 -1.106970 1 C px
70 1.007319 3 C py 121 -0.854312 5 H px
Vector 120 Occ=0.000000D+00 E= 4.471251D+00
MO Center= -1.6D+00, -3.1D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.998084 1 C s 14 1.991535 1 C s
27 1.675224 1 C dyy 29 1.659231 1 C dzz
118 -1.133148 5 H s 10 -1.095406 1 C s
128 -1.085020 6 H s 138 -1.084791 7 H s
39 -1.008572 2 O s 145 0.925443 7 H py
Vector 121 Occ=0.000000D+00 E= 4.886108D+00
MO Center= 5.4D-01, -1.3D-02, 1.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.964706 2 O py 38 0.854775 2 O pz
41 -0.796271 2 O py 33 -0.759003 2 O py
95 0.730961 4 O py 42 -0.705620 2 O pz
34 -0.672526 2 O pz 96 0.647408 4 O pz
91 -0.580857 4 O py 92 -0.514463 4 O pz
Vector 122 Occ=0.000000D+00 E= 4.956465D+00
MO Center= 1.3D+00, 5.2D-01, -5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.030359 4 O px 72 0.908275 3 C s
96 0.837473 4 O pz 90 -0.814049 4 O px
95 -0.745460 4 O py 68 0.708146 3 C s
40 -0.649303 2 O px 92 -0.652214 4 O pz
98 -0.629918 4 O px 73 -0.611084 3 C px
Vector 123 Occ=0.000000D+00 E= 4.965277D+00
MO Center= 9.5D-01, 2.7D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.938462 4 O py 96 0.834888 4 O pz
91 -0.745959 4 O py 37 -0.706164 2 O py
92 -0.663574 4 O pz 38 -0.624602 2 O pz
33 0.559460 2 O py 34 0.494929 2 O pz
99 -0.430433 4 O py 100 -0.383265 4 O pz
Vector 124 Occ=0.000000D+00 E= 4.992085D+00
MO Center= -1.7D+00, -6.7D-02, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.150419 1 C py 9 1.017001 1 C pz
128 0.974583 6 H s 138 -0.976545 7 H s
142 0.873008 7 H py 133 0.838362 6 H pz
21 0.691742 1 C dyy 23 -0.691715 1 C dzz
19 -0.483900 1 C dxy 129 -0.451607 6 H s
Vector 125 Occ=0.000000D+00 E= 5.033154D+00
MO Center= -1.4D+00, -4.5D-01, 5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.284862 3 C s 118 -1.211212 5 H s
22 -1.146678 1 C dyz 9 1.129086 1 C pz
39 1.088006 2 O s 8 -0.998588 1 C py
64 -0.839195 3 C s 82 -0.832726 3 C dxx
123 0.725428 5 H pz 10 0.707379 1 C s
Vector 126 Occ=0.000000D+00 E= 5.057421D+00
MO Center= -3.2D-01, -2.9D-01, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.847310 2 O s 10 1.738924 1 C s
68 1.450983 3 C s 39 -1.114735 2 O s
36 -1.010381 2 O px 72 0.987046 3 C s
32 0.796580 2 O px 97 0.779290 4 O s
69 -0.755596 3 C px 38 -0.738384 2 O pz
Vector 127 Occ=0.000000D+00 E= 5.919217D+00
MO Center= 5.5D-01, -5.6D-03, 6.4D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.973297 3 C px 67 -1.446918 3 C pz
36 1.349064 2 O px 68 1.331680 3 C s
66 1.282364 3 C py 64 -1.220280 3 C s
97 1.217467 4 O s 38 -1.012051 2 O pz
43 -1.003649 2 O s 94 0.918984 4 O px
Vector 128 Occ=0.000000D+00 E= 6.534424D+00
MO Center= 1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.115297 3 C s 97 -6.216894 4 O s
82 5.441892 3 C dxx 84 -5.097131 3 C dxz
39 -4.551276 2 O s 83 4.517485 3 C dxy
68 -3.921485 3 C s 87 3.727478 3 C dzz
85 3.334388 3 C dyy 86 -3.248080 3 C dyz
Vector 129 Occ=0.000000D+00 E= 6.597569D+00
MO Center= 1.5D+00, 6.2D-01, -7.0D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.928556 4 O dxy 107 0.822791 4 O dxz
108 -0.714516 4 O dyy 110 0.714566 4 O dzz
112 -0.460901 4 O dxy 113 -0.408440 4 O dxz
114 0.353715 4 O dyy 116 -0.353650 4 O dzz
48 -0.280299 2 O dxy 49 -0.248345 2 O dxz
Vector 130 Occ=0.000000D+00 E= 6.609055D+00
MO Center= 1.5D+00, 6.4D-01, -7.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.520880 4 O dyz 10 0.821079 1 C s
115 -0.776418 4 O dyz 107 -0.693569 4 O dxz
106 0.614436 4 O dxy 39 -0.545026 2 O s
105 -0.409697 4 O dxx 43 -0.401029 2 O s
11 0.361153 1 C px 113 0.328790 4 O dxz
Vector 131 Occ=0.000000D+00 E= 6.771249D+00
MO Center= 2.0D-01, -2.1D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.815891 2 O dyy 52 -0.815998 2 O dzz
106 -0.600861 4 O dxy 48 -0.567828 2 O dxy
107 -0.532092 4 O dxz 56 -0.508087 2 O dyy
58 0.508001 2 O dzz 49 -0.502232 2 O dxz
128 0.444658 6 H s 138 -0.444377 7 H s
Vector 132 Occ=0.000000D+00 E= 6.787902D+00
MO Center= 2.1D-01, -2.3D-01, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.629475 2 O s 64 -2.019471 3 C s
82 -1.770784 3 C dxx 51 1.679418 2 O dyz
84 1.432688 3 C dxz 97 1.343822 4 O s
83 -1.270068 3 C dxy 57 -1.181928 2 O dyz
68 1.160239 3 C s 87 -1.097485 3 C dzz
Vector 133 Occ=0.000000D+00 E= 6.863469D+00
MO Center= 5.1D-01, -2.6D-02, 3.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.189770 2 O dxy 49 1.054521 2 O dxz
54 -0.818155 2 O dxy 55 -0.725176 2 O dxz
106 -0.529205 4 O dxy 108 -0.478838 4 O dyy
110 0.478709 4 O dzz 107 -0.469063 4 O dxz
112 0.367266 4 O dxy 113 0.325561 4 O dxz
Vector 134 Occ=0.000000D+00 E= 7.019331D+00
MO Center= 1.2D+00, 4.0D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.757552 2 O s 105 0.893403 4 O dxx
43 0.866080 2 O s 109 0.846231 4 O dyz
97 -0.823534 4 O s 40 -0.759686 2 O px
111 -0.752479 4 O dxx 98 0.741798 4 O px
115 -0.657161 4 O dyz 86 -0.634079 3 C dyz
Vector 135 Occ=0.000000D+00 E= 7.150560D+00
MO Center= 8.3D-01, 1.8D-01, -2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.106070 3 C dxy 84 0.980093 3 C dxz
106 -0.871298 4 O dxy 112 0.866198 4 O dxy
107 -0.771949 4 O dxz 113 0.767328 4 O dxz
85 0.721342 3 C dyy 87 -0.721104 3 C dzz
54 0.688812 2 O dxy 48 -0.681181 2 O dxy
Vector 136 Occ=0.000000D+00 E= 7.210863D+00
MO Center= 5.6D-01, 1.8D-02, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.346144 4 O s 39 3.989389 2 O s
69 3.016111 3 C px 43 2.364775 2 O s
71 -2.173217 3 C pz 101 -2.144295 4 O s
70 1.926075 3 C py 40 1.900841 2 O px
65 1.789911 3 C px 55 -1.579372 2 O dxz
Vector 137 Occ=0.000000D+00 E= 7.290255D+00
MO Center= 7.8D-01, 1.6D-01, -1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.432753 3 C s 97 2.097184 4 O s
64 1.242107 3 C s 79 -1.103086 3 C dyy
81 -1.053956 3 C dzz 82 -1.040108 3 C dxx
39 0.999681 2 O s 85 -0.995973 3 C dyy
87 -0.946543 3 C dzz 76 -0.909644 3 C dxx
Vector 138 Occ=0.000000D+00 E= 7.331811D+00
MO Center= 1.5D-01, -2.4D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.039355 2 O s 68 1.163869 3 C s
47 -1.103391 2 O dxx 53 1.052065 2 O dxx
6 -1.024314 1 C s 86 0.923000 3 C dyz
87 -0.868279 3 C dzz 85 -0.756394 3 C dyy
58 -0.737445 2 O dzz 56 -0.684590 2 O dyy
Vector 139 Occ=0.000000D+00 E= 8.722549D+00
MO Center= -1.6D+00, -2.8D-01, 3.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.632228 1 C s 6 6.292514 1 C s
18 -3.164628 1 C dxx 21 -3.168652 1 C dyy
23 -3.168335 1 C dzz 27 -2.635352 1 C dyy
29 -2.640956 1 C dzz 24 -2.619009 1 C dxx
2 -1.796669 1 C s 68 -1.300904 3 C s
Vector 140 Occ=0.000000D+00 E= 8.868872D+00
MO Center= 7.4D-01, 1.7D-01, -1.9D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.840057 3 C s 64 4.276664 3 C s
82 -3.902882 3 C dxx 87 -3.582420 3 C dzz
85 -3.508033 3 C dyy 76 -3.090795 3 C dxx
81 -3.027254 3 C dzz 79 -3.010662 3 C dyy
43 -2.512738 2 O s 60 -1.694896 3 C s
Vector 141 Occ=0.000000D+00 E= 1.761477D+01
MO Center= 1.1D+00, 3.7D-01, -4.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.565359 4 O s 97 5.419187 4 O s
35 4.413911 2 O s 108 -2.806068 4 O dyy
110 -2.804587 4 O dzz 105 -2.789830 4 O dxx
114 -2.248933 4 O dyy 116 -2.238938 4 O dzz
111 -2.210592 4 O dxx 39 1.899948 2 O s
Vector 142 Occ=0.000000D+00 E= 1.774242D+01
MO Center= 4.2D-01, -9.6D-02, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.337643 2 O s 35 6.183283 2 O s
97 -6.208608 4 O s 93 -3.724001 4 O s
50 -2.813825 2 O dyy 52 -2.815049 2 O dzz
47 -2.795155 2 O dxx 69 2.567920 3 C px
53 -2.538725 2 O dxx 56 -2.499421 2 O dyy
Vector 143 Occ=0.000000D+00 E= 3.489720D+01
MO Center= -1.6D+00, -2.9D-01, 3.2D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.956443 1 C s 6 5.553240 1 C s
2 -4.487931 1 C s 24 -2.886448 1 C dxx
27 -2.792513 1 C dyy 29 -2.797358 1 C dzz
18 -2.741812 1 C dxx 21 -2.725450 1 C dyy
23 -2.724979 1 C dzz 1 2.530706 1 C s
Vector 144 Occ=0.000000D+00 E= 3.533708D+01
MO Center= 7.5D-01, 1.7D-01, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.430745 3 C s 64 5.006230 3 C s
60 -4.541089 3 C s 85 -3.388268 3 C dyy
87 -3.332080 3 C dzz 43 -3.155281 2 O s
82 -3.169753 3 C dxx 79 -2.775073 3 C dyy
81 -2.759008 3 C dzz 76 -2.689864 3 C dxx
Vector 145 Occ=0.000000D+00 E= 6.713129D+01
MO Center= 1.2D+00, 4.1D-01, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.596221 4 O s 93 4.607270 4 O s
89 -3.765772 4 O s 35 2.970990 2 O s
88 2.348990 4 O s 31 -2.187629 2 O s
114 -2.116772 4 O dyy 116 -2.107223 4 O dzz
111 -2.081456 4 O dxx 105 -2.039864 4 O dxx
Vector 146 Occ=0.000000D+00 E= 6.783319D+01
MO Center= 3.5D-01, -1.4D-01, 1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.583694 2 O s 97 -6.280067 4 O s
35 4.352043 2 O s 31 -3.814873 2 O s
69 2.772101 3 C px 53 -2.445204 2 O dxx
56 -2.392392 2 O dyy 58 -2.388821 2 O dzz
30 2.359766 2 O s 93 -2.297554 4 O s
center of mass
--------------
x = 0.27122591 y = 0.06978139 z = -0.07872913
moments of inertia (a.u.)
------------------
105.413166637772 -94.138778998669 106.208701324172
-94.138778998669 377.489303492971 46.334812747316
106.208701324172 46.334812747316 366.277617619302
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -15.000000 -15.000000 31.000000
1 1 0 0 -1.248124 -1.980225 -1.980225 2.712326
1 0 1 0 -0.160594 -0.716699 -0.716699 1.272805
1 0 0 1 0.180972 0.808581 0.808581 -1.436190
2 2 0 0 -8.426702 -94.540402 -94.540402 180.654103
2 1 1 0 0.784436 -24.889152 -24.889152 50.562739
2 1 0 1 -0.880111 28.082545 28.082545 -57.045200
2 0 2 0 -14.276758 -20.667039 -20.667039 27.057320
2 0 1 1 0.119375 11.946189 11.946189 -23.773002
2 0 0 2 -14.303681 -23.556565 -23.556565 32.809449
Task times cpu: 7.3s wall: 8.6s
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-b3lyp-113902.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 15 is plotted
max element 0.421604854747350
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-113902.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 16 is plotted
max element 0.350790092985445
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 7239 7239 3.91e+05 4.80e+04 2.64e+04 0 0 1.60e+04
number of processes/call 8.81e+12 3.07e+12 1.60e+13 0.00e+00 0.00e+00
bytes total: 2.20e+09 1.63e+08 5.88e+08 0.00e+00 0.00e+00 1.28e+05
bytes remote: 2.08e+09 1.35e+08 5.63e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 274104 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 80152 33182040
maximum total K-bytes 81 33183
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 342.8s wall: 424.8s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.