Results from an EMSL Arrows Calculation
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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=73902
bylaska@archive.emsl.pnl.gov:chemdb2/72/59/tifany-153869.out00-565957-2022-5-9-20:53:40
argument 1 = /people/bylaska/Work/SNWC/tifany-153869-perm/tifany-153869.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-153869-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-153869-perm
######################### START NWCHEM INPUT DECK - NWJOB 763877 ########################
#
# queue_nwchem_JobId: 6279a7f9d5aff0b7957bc55f
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-153869.nw
#nwchem_output tifany-153869.out00
#nwchem_done tifany-153869.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-153869-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 153869 ########################
#
# NWChemJobId: 626962d4699bd6d0cc99bc85
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Apr 27 08:35:17 2022
# - adding tag osmiles:CO:osmiles to input deck.
#
# - pubchem_synonyms = ['methanol', 'methyl alcohol', 'wood alcohol', 'carbinol', '67-56-1', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', 'Colonial Spirit', 'Columbian Spirit', 'Columbian spirits', 'Monohydroxymethan
#
# - queue_number = 153869
# - mformula = C1H4O1
# - name = CO
# - smiles = CO
# - csmiles = CO
# - InChI = InChI=1S/CH4O/c1-2/h2H,1H3
# - InChIKey = OKKJLVBELUTLKV-UHFFFAOYSA-N
# - pubchem_cid = 887
# - pubchem_smiles = CO
# - pubchem_iupac = methanol
# - pubchem_synonym0 = methanol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
#
# O ___________ H
#
#
#
#
#
# /
# /
# /
# /
# /
# /
# |
# /
# /
# /
# /
# H ____________________
# |\__
# | \__
# | \_
# | \__
# | \__
# | \__
# |
# |
# |
# | H
# |
# |
# |
#
#
#
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1"
#
#vtag= osmiles:CO:osmiles
echo
start dft-pbe0-153869
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.665651 0.026359 -0.020101
O 0.758045 0.049341 -0.037647
H -1.065589 0.174899 0.986879
H -1.065604 -0.905527 -0.429553
H -0.999119 0.849343 -0.647853
H 1.087266 -0.667661 0.509307
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 pbe0
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-153869.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-153869.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 153869 ########################
# queue_name: nwchem :queue_name
# label:tifany-153869.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-153869 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-153869:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 763877 ########################
================================================================================
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 = node159.local
program = /scratch/nwchem
date = Mon May 9 17:24:47 2022
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-153869-perm/tifany-153869.nw
prefix = dft-pbe0-153869.
data base = /people/bylaska/Work/SNWC/tifany-153869-perm/dft-pbe0-153869.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-153869-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-153869-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 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 -0.66717367 0.02614033 -0.01993422
2 O 8.0000 0.75652233 0.04912233 -0.03748022
3 H 1.0000 -1.06711167 0.17468033 0.98704578
4 H 1.0000 -1.06712667 -0.90574567 -0.42938622
5 H 1.0000 -1.00064167 0.84912433 -0.64768622
6 H 1.0000 1.08574333 -0.66787967 0.50947378
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2567129953
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 1.42399
2 Stretch 1 3 1.09363
3 Stretch 1 4 1.09363
4 Stretch 1 5 1.08746
5 Stretch 2 6 0.96002
6 Bend 1 2 6 108.89211
7 Bend 2 1 3 112.01048
8 Bend 2 1 4 112.01043
9 Bend 2 1 5 106.69384
10 Bend 3 1 4 109.07037
11 Bend 3 1 5 108.45717
12 Bend 4 1 5 108.45717
13 Torsion 3 1 2 6 61.45991
14 Torsion 4 1 2 6 -61.46424
15 Torsion 5 1 2 6 179.99785
XYZ format geometry
-------------------
6
geometry
C -0.66717367 0.02614033 -0.01993422
O 0.75652233 0.04912233 -0.03748022
H -1.06711167 0.17468033 0.98704578
H -1.06712667 -0.90574567 -0.42938622
H -1.00064167 0.84912433 -0.64768622
H 1.08574333 -0.66787967 0.50947378
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.69095 | 1.42399
3 H | 1 C | 2.06666 | 1.09363
4 H | 1 C | 2.06666 | 1.09363
5 H | 1 C | 2.05501 | 1.08746
6 H | 2 O | 1.81417 | 0.96002
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 112.01
2 O | 1 C | 4 H | 112.01
2 O | 1 C | 5 H | 106.69
3 H | 1 C | 4 H | 109.07
3 H | 1 C | 5 H | 108.46
4 H | 1 C | 5 H | 108.46
1 C | 2 O | 6 H | 108.89
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
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=pbe0 formula=C1H4O1 charge=0 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
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 -0.66717367 0.02614033 -0.01993422
2 O 8.0000 0.75652233 0.04912233 -0.03748022
3 H 1.0000 -1.06711167 0.17468033 0.98704578
4 H 1.0000 -1.06712667 -0.90574567 -0.42938622
5 H 1.0000 -1.00064167 0.84912433 -0.64768622
6 H 1.0000 1.08574333 -0.66787967 0.50947378
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2567129953
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
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: -114.44617625
Non-variational initial energy
------------------------------
Total energy = -115.317075
1-e energy = -234.606057
2-e energy = 79.032269
HOMO = -0.382978
LUMO = 0.022477
Time after variat. SCF: 4.1
Time prior to 1st pass: 4.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.5908582081 -1.56D+02 6.42D-03 5.18D-01 4.6
d= 0,ls=0.0,diis 2 -115.5823532164 8.50D-03 3.60D-03 5.56D-01 5.1
d= 0,ls=0.0,diis 3 -115.6283340620 -4.60D-02 7.35D-04 4.49D-02 5.5
d= 0,ls=0.0,diis 4 -115.6318497645 -3.52D-03 1.43D-04 7.74D-04 6.0
d= 0,ls=0.0,diis 5 -115.6319205818 -7.08D-05 4.32D-05 7.53D-05 6.5
Resetting Diis
d= 0,ls=0.0,diis 6 -115.6319290662 -8.48D-06 6.77D-06 1.90D-06 7.0
d= 0,ls=0.0,diis 7 -115.6319292747 -2.09D-07 1.59D-06 3.06D-08 7.6
Total DFT energy = -115.631929274693
One electron energy = -236.851302174093
Coulomb energy = 96.335428087026
Exchange-Corr. energy = -15.372768182910
Nuclear repulsion energy = 40.256712995284
Numeric. integr. density = 18.000002025683
Total iterative time = 3.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920999D+01
MO Center= 7.6D-01, 4.9D-02, -3.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552762 2 O s 31 0.464686 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026262D+01
MO Center= -6.7D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.455329 1 C s
10 0.056189 1 C s 6 0.025103 1 C s
Vector 3 Occ=2.000000D+00 E=-1.049709D+00
MO Center= 5.8D-01, -6.8D-02, 5.2D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.521053 2 O s 39 0.299293 2 O s
31 -0.173297 2 O s 6 0.136115 1 C s
30 -0.112461 2 O s 89 0.092150 6 H s
7 0.068766 1 C px 90 0.067221 6 H s
2 -0.058277 1 C s 37 -0.049556 2 O py
Vector 4 Occ=2.000000D+00 E=-7.065189D-01
MO Center= -4.5D-01, 9.2D-03, -7.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.425137 1 C s 35 -0.157091 2 O s
2 -0.150212 1 C s 10 0.138682 1 C s
36 -0.127342 2 O px 39 -0.111358 2 O s
80 0.103923 5 H s 60 0.103372 3 H s
70 0.103372 4 H s 1 -0.099610 1 C s
Vector 5 Occ=2.000000D+00 E=-5.263403D-01
MO Center= 1.1D-01, -1.1D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190969 6 H s 37 0.186942 2 O py
36 -0.173902 2 O px 7 0.161375 1 C px
39 0.144387 2 O s 38 -0.142605 2 O pz
89 -0.130137 6 H s 33 0.128123 2 O py
32 -0.114910 2 O px 40 -0.114716 2 O px
Vector 6 Occ=2.000000D+00 E=-4.555914D-01
MO Center= -4.9D-01, -1.0D-01, 7.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218430 1 C pz 60 0.181494 3 H s
70 -0.181501 4 H s 8 0.166625 1 C py
38 0.149954 2 O pz 5 0.149154 1 C pz
42 0.123658 2 O pz 59 0.121090 3 H s
69 -0.121095 4 H s 13 0.115534 1 C pz
Vector 7 Occ=2.000000D+00 E=-4.425644D-01
MO Center= -1.7D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.246423 2 O px 80 0.210629 5 H s
40 0.189255 2 O px 7 -0.172113 1 C px
8 0.163686 1 C py 32 0.163236 2 O px
79 0.141592 5 H s 9 -0.124862 1 C pz
4 0.114675 1 C py 3 -0.112094 1 C px
Vector 8 Occ=2.000000D+00 E=-3.540680D-01
MO Center= 9.9D-02, 1.2D-01, -8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230898 2 O s 37 0.212306 2 O py
80 -0.175335 5 H s 38 -0.161958 2 O pz
41 0.161355 2 O py 90 -0.153762 6 H s
35 0.151059 2 O s 36 0.150340 2 O px
33 0.145301 2 O py 8 -0.143979 1 C py
Vector 9 Occ=2.000000D+00 E=-2.927666D-01
MO Center= 3.3D-01, -3.4D-02, 2.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.316396 2 O pz 42 0.292419 2 O pz
37 0.241359 2 O py 41 0.223069 2 O py
34 0.212801 2 O pz 33 0.162333 2 O py
60 -0.137792 3 H s 70 0.137798 4 H s
61 -0.101900 3 H s 71 0.101907 4 H s
Vector 10 Occ=0.000000D+00 E=-1.640366D-03
MO Center= 8.5D-02, -8.5D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.297515 1 C s 62 -1.071916 3 H s
72 -1.071877 4 H s 92 -0.868379 6 H s
82 -0.812725 5 H s 10 0.538966 1 C s
91 -0.360241 6 H s 81 -0.352573 5 H s
61 -0.287050 3 H s 71 -0.287047 4 H s
Vector 11 Occ=0.000000D+00 E= 2.071288D-02
MO Center= -8.9D-01, -9.7D-02, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.852042 1 C s 82 -1.354977 5 H s
43 -1.108995 2 O s 92 1.071505 6 H s
62 -1.058044 3 H s 72 -1.058092 4 H s
91 0.323761 6 H s 10 0.251851 1 C s
11 0.178120 1 C px 6 0.160072 1 C s
Vector 12 Occ=0.000000D+00 E= 4.193069D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.424691 3 H s 72 -3.424651 4 H s
17 -0.944133 1 C pz 16 -0.720145 1 C py
61 -0.139697 3 H s 71 0.139695 4 H s
46 0.094207 2 O pz 9 -0.073554 1 C pz
45 0.071853 2 O py 5 -0.059696 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.693396D-02
MO Center= -1.2D+00, 1.1D+00, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.576969 5 H s 62 -1.630745 3 H s
72 -1.630829 4 H s 16 -0.685402 1 C py
17 0.522788 1 C pz 15 0.419653 1 C px
10 0.275773 1 C s 43 -0.275895 2 O s
91 -0.264252 6 H s 81 -0.198465 5 H s
Vector 14 Occ=0.000000D+00 E= 7.974970D-02
MO Center= 3.9D-02, -2.7D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.903876 6 H s 15 -2.508274 1 C px
14 -1.893946 1 C s 43 1.867600 2 O s
62 -1.470754 3 H s 72 -1.470674 4 H s
82 1.234943 5 H s 10 -0.693533 1 C s
44 -0.642456 2 O px 16 -0.278730 1 C py
Vector 15 Occ=0.000000D+00 E= 9.421914D-02
MO Center= -1.4D-01, -6.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.398406 5 H s 16 -3.153634 1 C py
14 2.894573 1 C s 62 -2.783541 3 H s
72 -2.783635 4 H s 17 2.405483 1 C pz
92 -1.363111 6 H s 43 -1.250499 2 O s
91 1.089082 6 H s 81 0.945042 5 H s
Vector 16 Occ=0.000000D+00 E= 1.113119D-01
MO Center= -7.3D-01, 5.8D-01, -4.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.713352 3 H s 72 -4.713267 4 H s
17 -3.470407 1 C pz 16 -2.647080 1 C py
61 1.189391 3 H s 71 -1.189367 4 H s
46 0.442849 2 O pz 45 0.337786 2 O py
13 -0.148353 1 C pz 12 -0.113156 1 C py
Vector 17 Occ=0.000000D+00 E= 1.285165D-01
MO Center= -1.6D+00, 6.3D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.465892 1 C s 82 -4.489849 5 H s
62 -2.780483 3 H s 72 -2.780440 4 H s
43 -2.075096 2 O s 81 -1.371333 5 H s
15 -1.105540 1 C px 16 0.903343 1 C py
10 -0.741827 1 C s 17 -0.689036 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.735664D-01
MO Center= 3.3D-01, -4.7D-01, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.294467 1 C s 91 -2.109360 6 H s
39 1.566603 2 O s 10 -1.473765 1 C s
81 1.376587 5 H s 92 1.331370 6 H s
62 -0.915833 3 H s 72 -0.916265 4 H s
16 -0.578451 1 C py 12 -0.552194 1 C py
Vector 19 Occ=0.000000D+00 E= 1.887251D-01
MO Center= -6.3D-01, 4.4D-01, -3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.793410 5 H s 10 -2.941317 1 C s
14 -2.595505 1 C s 61 1.557039 3 H s
71 1.557085 4 H s 81 -1.484028 5 H s
43 1.367275 2 O s 12 1.292764 1 C py
62 -1.267384 3 H s 72 -1.267498 4 H s
Vector 20 Occ=0.000000D+00 E= 1.897558D-01
MO Center= -1.1D+00, -5.4D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.141785 3 H s 72 -3.141876 4 H s
61 -2.269147 3 H s 71 2.269061 4 H s
13 1.491379 1 C pz 12 1.137656 1 C py
17 -0.816625 1 C pz 16 -0.622954 1 C py
60 -0.456222 3 H s 70 0.456242 4 H s
Vector 21 Occ=0.000000D+00 E= 1.980561D-01
MO Center= 5.6D-01, 3.4D-01, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.136874 1 C s 10 5.835649 1 C s
43 -3.216766 2 O s 82 2.276781 5 H s
62 -2.191270 3 H s 72 -2.191035 4 H s
44 2.067847 2 O px 81 -2.022583 5 H s
16 -1.772827 1 C py 6 -1.375550 1 C s
Vector 22 Occ=0.000000D+00 E= 2.163563D-01
MO Center= 2.8D-02, 8.4D-02, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.957101 1 C s 43 -3.948939 2 O s
91 3.213119 6 H s 10 2.625873 1 C s
82 -2.320650 5 H s 61 -1.519074 3 H s
71 -1.518817 4 H s 81 -1.376001 5 H s
11 -1.354660 1 C px 39 1.322582 2 O s
Vector 23 Occ=0.000000D+00 E= 2.242859D-01
MO Center= 5.3D-01, 4.2D-02, -3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.240490 3 H s 72 -2.240637 4 H s
17 -1.763203 1 C pz 46 1.547238 2 O pz
16 -1.345111 1 C py 45 1.180410 2 O py
42 -0.453799 2 O pz 41 -0.346208 2 O py
61 -0.244531 3 H s 71 0.245026 4 H s
Vector 24 Occ=0.000000D+00 E= 2.524359D-01
MO Center= 3.2D-01, -7.6D-02, 5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.072474 1 C s 91 -5.281199 6 H s
43 3.562438 2 O s 45 -2.765992 2 O py
61 -2.760284 3 H s 71 -2.760454 4 H s
10 2.635139 1 C s 46 2.110191 2 O pz
92 -1.459913 6 H s 62 -1.198776 3 H s
Vector 25 Occ=0.000000D+00 E= 2.762735D-01
MO Center= -1.6D-01, 8.6D-02, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.352154 1 C s 81 -3.188891 5 H s
61 -2.355320 3 H s 71 -2.355330 4 H s
62 -2.123514 3 H s 72 -2.123401 4 H s
15 -2.082639 1 C px 44 -2.011668 2 O px
92 1.708021 6 H s 10 1.493108 1 C s
Vector 26 Occ=0.000000D+00 E= 3.421259D-01
MO Center= 2.1D-01, 2.9D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.262107 1 C s 43 -11.950295 2 O s
10 7.736568 1 C s 82 -2.770678 5 H s
91 2.709277 6 H s 44 2.517173 2 O px
81 -1.962619 5 H s 11 1.818375 1 C px
39 1.735701 2 O s 61 -1.386494 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274334D-01
MO Center= -6.8D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.159624 5 H s 16 -1.937909 1 C py
10 -1.848689 1 C s 82 1.583857 5 H s
17 1.478093 1 C pz 80 -1.281714 5 H s
14 1.223068 1 C s 61 -1.006885 3 H s
71 -1.006991 4 H s 92 -0.900414 6 H s
Vector 28 Occ=0.000000D+00 E= 4.360271D-01
MO Center= -7.9D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.839602 3 H s 71 1.839551 4 H s
17 1.699531 1 C pz 16 1.296275 1 C py
62 -1.247688 3 H s 72 1.247631 4 H s
60 1.081641 3 H s 70 -1.081610 4 H s
13 -0.584046 1 C pz 12 -0.445461 1 C py
Vector 29 Occ=0.000000D+00 E= 5.229177D-01
MO Center= 3.2D-01, -2.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -5.193344 6 H s 10 5.115219 1 C s
14 4.076855 1 C s 61 -2.078335 3 H s
71 -2.078211 4 H s 82 -1.794103 5 H s
81 1.673476 5 H s 90 1.665421 6 H s
12 -1.613745 1 C py 45 -1.525971 2 O py
Vector 30 Occ=0.000000D+00 E= 5.503698D-01
MO Center= -1.0D+00, 2.5D-02, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.509128 1 C s 6 -6.027616 1 C s
43 -4.796972 2 O s 24 -3.428127 1 C dxx
61 -3.353596 3 H s 71 -3.353656 4 H s
27 -3.086872 1 C dyy 29 -3.077328 1 C dzz
81 -2.791796 5 H s 14 2.656421 1 C s
Vector 31 Occ=0.000000D+00 E= 5.542597D-01
MO Center= -6.9D-01, -1.4D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.113385 1 C s 14 8.535604 1 C s
43 -6.878838 2 O s 11 4.420039 1 C px
39 -3.106142 2 O s 6 -2.580117 1 C s
44 2.472586 2 O px 29 -1.534216 1 C dzz
82 -1.530775 5 H s 91 1.524743 6 H s
Vector 32 Occ=0.000000D+00 E= 5.617062D-01
MO Center= -1.1D+00, -1.1D-01, 8.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.578200 3 H s 72 -2.578808 4 H s
13 2.081498 1 C pz 61 -1.898885 3 H s
71 1.898270 4 H s 12 1.587966 1 C py
17 -1.374162 1 C pz 16 -1.048240 1 C py
26 -0.787094 1 C dxz 60 -0.669317 3 H s
Vector 33 Occ=0.000000D+00 E= 5.880456D-01
MO Center= -2.9D-01, -2.0D-01, 1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.896195 5 H s 91 -2.478864 6 H s
12 2.159410 1 C py 10 2.098685 1 C s
13 -1.647020 1 C pz 61 1.453110 3 H s
71 1.453225 4 H s 62 -1.416954 3 H s
72 -1.417029 4 H s 81 -1.422763 5 H s
Vector 34 Occ=0.000000D+00 E= 6.088294D-01
MO Center= -5.3D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.735492 1 C pz 12 2.082016 1 C py
61 -1.931789 3 H s 71 1.936518 4 H s
62 1.352186 3 H s 72 -1.347009 4 H s
60 -1.121549 3 H s 70 1.118871 4 H s
77 0.599119 4 H py 68 0.593860 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.097603D-01
MO Center= -4.5D-01, 2.2D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.184141 1 C s 81 -3.331473 5 H s
10 3.164393 1 C s 12 1.738876 1 C py
62 -1.545463 3 H s 72 -1.549736 4 H s
61 -1.455670 3 H s 71 -1.449553 4 H s
91 -1.344651 6 H s 13 -1.319487 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.751852D-01
MO Center= -3.2D-01, 2.3D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.331301 1 C s 6 -3.903570 1 C s
43 -3.735522 2 O s 14 -3.489721 1 C s
11 2.350608 1 C px 29 -2.229640 1 C dzz
27 -2.203157 1 C dyy 39 -1.949809 2 O s
24 -1.792496 1 C dxx 44 1.661715 2 O px
Vector 37 Occ=0.000000D+00 E= 7.087439D-01
MO Center= 7.5D-01, -4.4D-01, 3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.881830 6 H pz 97 0.672726 6 H py
62 -0.461075 3 H s 72 0.461163 4 H s
60 -0.449013 3 H s 70 0.448953 4 H s
17 0.386476 1 C pz 27 -0.378641 1 C dyy
29 0.378280 1 C dzz 46 -0.336111 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.234751D-01
MO Center= 3.6D-01, -1.7D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.041233 1 C s 43 -2.735106 2 O s
39 2.273029 2 O s 6 -1.852427 1 C s
90 -1.824276 6 H s 91 1.609833 6 H s
41 -1.576620 2 O py 45 1.439759 2 O py
80 1.358397 5 H s 27 -1.213496 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.702042D-01
MO Center= -1.0D+00, 4.3D-04, -3.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.776196 3 H py 78 0.723339 4 H pz
88 -0.553717 5 H pz 87 -0.422353 5 H py
77 -0.297251 4 H py 60 -0.096604 3 H s
70 0.096623 4 H s 68 -0.095460 3 H pz
27 -0.089771 1 C dyy 29 0.089809 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.671599D-01
MO Center= -6.4D-02, 5.5D-02, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.753796 2 O s 90 -2.830116 6 H s
41 -2.002588 2 O py 43 -1.759272 2 O s
42 1.527624 2 O pz 80 1.185401 5 H s
97 -1.094219 6 H py 28 1.075928 1 C dyz
98 0.834732 6 H pz 45 0.713372 2 O py
Vector 41 Occ=0.000000D+00 E= 1.017946D+00
MO Center= 8.2D-01, 4.8D-02, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.308639 1 C s 14 5.141218 1 C s
43 -4.479637 2 O s 40 3.191638 2 O px
11 2.667388 1 C px 61 -1.169799 3 H s
71 -1.169802 4 H s 81 -1.122653 5 H s
24 1.048384 1 C dxx 82 -1.003235 5 H s
Vector 42 Occ=0.000000D+00 E= 1.027890D+00
MO Center= -6.9D-01, 2.0D-03, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.702928 1 C pz 12 1.299070 1 C py
60 -0.811093 3 H s 70 0.811140 4 H s
66 -0.678949 3 H px 76 0.678969 4 H px
88 -0.602472 5 H pz 61 -0.466655 3 H s
71 0.466686 4 H s 87 -0.459575 5 H py
Vector 43 Occ=0.000000D+00 E= 1.075660D+00
MO Center= 1.9D-01, 1.5D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.401935 2 O s 43 -6.057701 2 O s
14 4.122446 1 C s 35 -2.728392 2 O s
40 -1.791191 2 O px 91 1.638684 6 H s
53 -1.330905 2 O dxx 56 -1.303198 2 O dyy
58 -1.275988 2 O dzz 11 -1.248876 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095137D+00
MO Center= -2.0D-01, -3.6D-02, 2.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.906236 1 C dxz 60 1.546144 3 H s
70 -1.546130 4 H s 25 1.454000 1 C dxy
42 -1.034397 2 O pz 27 0.833396 1 C dyy
29 -0.833476 1 C dzz 41 -0.788962 2 O py
61 -0.747348 3 H s 71 0.747261 4 H s
Vector 45 Occ=0.000000D+00 E= 1.130480D+00
MO Center= -8.2D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.624196 2 O s 11 2.442384 1 C px
40 1.463579 2 O px 86 -1.334498 5 H px
12 1.060422 1 C py 29 1.060987 1 C dzz
27 1.052957 1 C dyy 6 0.986302 1 C s
35 0.930565 2 O s 66 -0.889414 3 H px
Vector 46 Occ=0.000000D+00 E= 1.132854D+00
MO Center= 4.1D-01, 5.1D-02, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.389511 2 O pz 13 -1.209422 1 C pz
62 -1.180550 3 H s 72 1.180270 4 H s
17 1.158172 1 C pz 60 1.116847 3 H s
70 -1.116838 4 H s 41 1.059354 2 O py
12 -0.921611 1 C py 16 0.883211 1 C py
Vector 47 Occ=0.000000D+00 E= 1.163468D+00
MO Center= -3.1D-01, 1.5D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.890305 2 O s 80 -2.379841 5 H s
90 -2.215873 6 H s 41 -2.099167 2 O py
28 -2.040557 1 C dyz 43 1.769414 2 O s
12 1.750525 1 C py 10 -1.594783 1 C s
42 1.601046 2 O pz 14 -1.560646 1 C s
Vector 48 Occ=0.000000D+00 E= 1.206349D+00
MO Center= -5.4D-01, -2.6D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.758877 1 C s 43 -2.824314 2 O s
14 2.588946 1 C s 12 2.097309 1 C py
11 1.794043 1 C px 40 1.693637 2 O px
13 -1.599964 1 C pz 81 -1.445405 5 H s
27 -1.282004 1 C dyy 29 -1.210687 1 C dzz
Vector 49 Occ=0.000000D+00 E= 1.273956D+00
MO Center= -2.3D-01, -1.1D-01, 8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.728881 1 C s 14 4.306942 1 C s
11 3.604227 1 C px 43 -3.486436 2 O s
39 -2.488071 2 O s 6 -2.166510 1 C s
27 -1.770977 1 C dyy 29 -1.759120 1 C dzz
44 1.364786 2 O px 80 1.338624 5 H s
Vector 50 Occ=0.000000D+00 E= 1.313724D+00
MO Center= -6.0D-01, 1.5D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.399682 1 C dxz 13 1.300878 1 C pz
27 1.303818 1 C dyy 29 -1.303888 1 C dzz
88 -1.265440 5 H pz 25 -1.067608 1 C dxy
12 0.992287 1 C py 87 -0.965264 5 H py
67 -0.790449 3 H py 78 -0.755646 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.354332D+00
MO Center= -2.3D-01, -7.9D-02, 6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.774545 6 H s 28 -2.491176 1 C dyz
10 -2.144883 1 C s 25 2.004079 1 C dxy
26 -1.528687 1 C dxz 43 -1.470413 2 O s
39 1.322298 2 O s 90 -1.275883 6 H s
41 -1.242744 2 O py 45 1.237752 2 O py
Vector 52 Occ=0.000000D+00 E= 1.416837D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.870281 1 C s 39 2.800631 2 O s
80 2.629934 5 H s 6 -2.473253 1 C s
12 -2.277669 1 C py 29 -2.015646 1 C dzz
27 -2.003484 1 C dyy 61 -1.761725 3 H s
71 -1.761816 4 H s 13 1.737289 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443450D+00
MO Center= -8.9D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.540729 3 H s 70 3.540678 4 H s
13 3.244337 1 C pz 12 2.474713 1 C py
61 -2.179832 3 H s 71 2.179825 4 H s
68 2.049312 3 H pz 26 -1.949997 1 C dxz
77 1.938827 4 H py 9 1.743871 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.468666D+00
MO Center= -2.3D-01, 1.5D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.171182 1 C s 80 -3.328698 5 H s
28 -3.134839 1 C dyz 39 2.506655 2 O s
81 -2.112687 5 H s 12 1.913384 1 C py
14 1.896054 1 C s 60 1.833742 3 H s
70 1.833823 4 H s 29 -1.798626 1 C dzz
Vector 55 Occ=0.000000D+00 E= 1.515798D+00
MO Center= -3.6D-01, -2.8D-03, 2.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.995481 1 C s 6 -9.148226 1 C s
27 -6.834646 1 C dyy 29 -6.773014 1 C dzz
24 -6.183909 1 C dxx 43 -4.518843 2 O s
60 2.796274 3 H s 70 2.796293 4 H s
80 2.614878 5 H s 11 1.594084 1 C px
Vector 56 Occ=0.000000D+00 E= 1.543461D+00
MO Center= -9.6D-01, -4.1D-02, 3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.097552 1 C s 10 3.166060 1 C s
60 -2.857950 3 H s 70 -2.858047 4 H s
11 -2.425581 1 C px 80 -2.209486 5 H s
14 2.155730 1 C s 61 -2.055253 3 H s
71 -2.055256 4 H s 29 2.027951 1 C dzz
Vector 57 Occ=0.000000D+00 E= 1.851170D+00
MO Center= 6.5D-01, -4.5D-02, 3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.975559 2 O dyy 58 -0.975561 2 O dzz
60 -0.955219 3 H s 70 0.955042 4 H s
27 -0.728439 1 C dyy 29 0.728569 1 C dzz
98 0.630412 6 H pz 13 0.616755 1 C pz
57 0.534665 2 O dyz 42 -0.500324 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.981802D+00
MO Center= 4.0D-01, -3.4D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.110112 1 C dxy 39 1.716755 2 O s
26 -1.609337 1 C dxz 54 1.428720 2 O dxy
10 1.393844 1 C s 41 -1.386941 2 O py
90 -1.326193 6 H s 57 -1.198393 2 O dyz
55 -1.089653 2 O dxz 42 1.057895 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.009462D+00
MO Center= 2.6D-01, 6.0D-02, -4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.429681 1 C dxz 25 1.853145 1 C dxy
55 1.711859 2 O dxz 54 1.305646 2 O dxy
42 -0.871645 2 O pz 41 -0.664778 2 O py
60 0.613532 3 H s 70 -0.613520 4 H s
77 -0.532174 4 H py 68 -0.517420 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.181795D+00
MO Center= 3.9D-01, -5.5D-02, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.970221 2 O s 40 -2.680474 2 O px
6 -1.770578 1 C s 11 -1.774889 1 C px
24 -1.701880 1 C dxx 14 -1.542365 1 C s
10 -1.393032 1 C s 58 -1.273831 2 O dzz
56 -1.185313 2 O dyy 35 -1.169381 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280309D+00
MO Center= 6.5D-01, -4.9D-02, 3.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -7.437483 6 H s 39 7.280237 2 O s
41 -3.125102 2 O py 42 2.383965 2 O pz
97 -2.263328 6 H py 57 -2.153541 2 O dyz
98 1.726543 6 H pz 10 1.623743 1 C s
6 -1.607364 1 C s 43 -1.587180 2 O s
Vector 62 Occ=0.000000D+00 E= 2.580725D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.630499 3 H s 70 -2.630859 4 H s
13 -1.254962 1 C pz 59 -1.112658 3 H s
69 1.112805 4 H s 12 -0.957587 1 C py
68 -0.857383 3 H pz 77 -0.819243 4 H py
9 -0.701760 1 C pz 17 0.653643 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.587732D+00
MO Center= 2.1D-01, -2.1D-02, 1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.209238 5 H s 39 1.825905 2 O s
14 1.418493 1 C s 40 1.314376 2 O px
10 1.271616 1 C s 53 -1.175355 2 O dxx
57 -1.052699 2 O dyz 41 -0.997582 2 O py
90 -0.919743 6 H s 11 0.906845 1 C px
Vector 64 Occ=0.000000D+00 E= 2.769166D+00
MO Center= -2.6D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.724348 5 H s 90 -2.483019 6 H s
10 -1.706199 1 C s 14 -1.490718 1 C s
43 1.449051 2 O s 12 -1.296015 1 C py
6 -1.264674 1 C s 79 -1.254702 5 H s
87 -1.059418 5 H py 13 0.988527 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.989592D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.744783 3 H s 70 -4.744841 4 H s
6 4.553320 1 C s 14 -3.825097 1 C s
39 -3.153441 2 O s 80 -2.941048 5 H s
24 2.522964 1 C dxx 29 2.406692 1 C dzz
27 2.354107 1 C dyy 43 1.538441 2 O s
Vector 66 Occ=0.000000D+00 E= 3.120780D+00
MO Center= 6.0D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.719836 2 O s 43 -3.790541 2 O s
80 3.055360 5 H s 14 2.563007 1 C s
56 -1.837803 2 O dyy 6 -1.812337 1 C s
58 -1.744332 2 O dzz 10 1.727390 1 C s
53 -1.419297 2 O dxx 91 1.337841 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165047D+00
MO Center= -7.7D-01, -1.1D-01, 8.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.965345 3 H s 70 -1.965175 4 H s
13 -1.119627 1 C pz 26 0.901981 1 C dxz
12 -0.853938 1 C py 27 0.738031 1 C dyy
29 -0.738088 1 C dzz 20 -0.692416 1 C dxz
25 0.687949 1 C dxy 9 -0.669815 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.226116D+00
MO Center= -3.9D-01, 6.9D-02, -5.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.582151 2 O s 10 1.854273 1 C s
43 -1.828353 2 O s 14 1.253029 1 C s
90 -1.229071 6 H s 28 -1.218058 1 C dyz
6 -1.156877 1 C s 60 1.031293 3 H s
70 1.031403 4 H s 29 -0.891212 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.302505D+00
MO Center= -6.9D-01, -3.9D-03, 3.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.328266 1 C dxz 20 -1.091939 1 C dxz
25 1.013081 1 C dxy 19 -0.832776 1 C dxy
27 -0.674345 1 C dyy 29 0.674149 1 C dzz
21 0.496172 1 C dyy 23 -0.496146 1 C dzz
28 -0.369693 1 C dyz 42 -0.352743 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.384561D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.825271 2 O s 28 -1.701245 1 C dyz
90 -1.353176 6 H s 25 1.236499 1 C dxy
22 1.081629 1 C dyz 19 -0.984394 1 C dxy
26 -0.943138 1 C dxz 80 -0.898996 5 H s
41 -0.865714 2 O py 20 0.750852 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.448234D+00
MO Center= -5.3D-01, 6.8D-03, -5.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.600953 2 O s 10 -2.982686 1 C s
11 -2.486785 1 C px 7 -2.251122 1 C px
6 2.226748 1 C s 29 1.863390 1 C dzz
60 -1.863065 3 H s 70 -1.863081 4 H s
27 1.811837 1 C dyy 80 -1.782628 5 H s
Vector 72 Occ=0.000000D+00 E= 3.577296D+00
MO Center= -5.5D-01, -7.6D-03, 5.8D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.062569 5 H s 8 -2.599712 1 C py
28 2.076256 1 C dyz 9 1.983829 1 C pz
60 -1.992606 3 H s 70 -1.991437 4 H s
12 -1.623757 1 C py 13 1.239129 1 C pz
25 1.192303 1 C dxy 87 -1.112723 5 H py
Vector 73 Occ=0.000000D+00 E= 3.582949D+00
MO Center= -7.1D-01, -2.9D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.285708 3 H s 70 -3.286408 4 H s
9 -2.835022 1 C pz 8 -2.163235 1 C py
13 -2.015471 1 C pz 12 -1.537827 1 C py
68 -1.483885 3 H pz 77 -1.427149 4 H py
26 1.327747 1 C dxz 5 1.116427 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.655644D+00
MO Center= -2.9D-01, 4.6D-02, -3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.338872 1 C px 80 1.873168 5 H s
39 -1.787704 2 O s 40 1.639261 2 O px
53 -1.043016 2 O dxx 11 1.007967 1 C px
90 0.909011 6 H s 3 -0.866540 1 C px
87 -0.855677 5 H py 14 -0.794864 1 C s
Vector 75 Occ=0.000000D+00 E= 3.805943D+00
MO Center= -5.1D-01, -2.9D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577278 5 H pz 64 0.566293 3 H py
75 0.518742 4 H pz 95 -0.496836 6 H pz
67 -0.458474 3 H py 84 -0.440331 5 H py
78 -0.432599 4 H pz 94 -0.378997 6 H py
88 0.366140 5 H pz 60 0.321711 3 H s
Vector 76 Occ=0.000000D+00 E= 3.829516D+00
MO Center= 3.5D-01, -4.8D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.810757 6 H pz 94 0.618487 6 H py
60 -0.517105 3 H s 70 0.517111 4 H s
64 0.477393 3 H py 98 -0.476503 6 H pz
75 0.455996 4 H pz 27 -0.416969 1 C dyy
29 0.416967 1 C dzz 13 0.381659 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.934605D+00
MO Center= -3.6D-01, 8.6D-02, -6.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.026509 1 C py 86 -0.830455 5 H px
25 0.818353 1 C dxy 13 -0.783061 1 C pz
83 0.758354 5 H px 43 -0.748122 2 O s
28 -0.703896 1 C dyz 26 -0.624433 1 C dxz
80 -0.597694 5 H s 93 0.572321 6 H px
Vector 78 Occ=0.000000D+00 E= 3.952534D+00
MO Center= -9.3D-01, -2.9D-01, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.749566 3 H px 73 -0.749662 4 H px
26 0.699388 1 C dxz 9 -0.595623 1 C pz
25 0.533691 1 C dxy 60 0.510487 3 H s
70 -0.510376 4 H s 66 -0.490448 3 H px
76 0.490558 4 H px 20 -0.486412 1 C dxz
Vector 79 Occ=0.000000D+00 E= 4.087672D+00
MO Center= 1.1D-01, -2.2D-01, 1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.420522 5 H s 28 1.182601 1 C dyz
39 -1.111934 2 O s 8 -1.009916 1 C py
93 -0.924299 6 H px 9 0.770439 1 C pz
10 0.768382 1 C s 90 0.744220 6 H s
41 0.586668 2 O py 91 -0.551990 6 H s
Vector 80 Occ=0.000000D+00 E= 4.113266D+00
MO Center= -9.3D-01, 3.4D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.748118 5 H pz 88 -0.727892 5 H pz
13 0.593949 1 C pz 84 0.570640 5 H py
87 -0.555240 5 H py 27 0.538625 1 C dyy
29 -0.538679 1 C dzz 20 0.479132 1 C dxz
67 -0.464630 3 H py 26 -0.461298 1 C dxz
Vector 81 Occ=0.000000D+00 E= 4.114938D+00
MO Center= -7.5D-01, -3.1D-01, 2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.936484 1 C py 13 -0.714893 1 C pz
75 -0.703556 4 H pz 64 0.696224 3 H py
67 -0.676226 3 H py 78 0.666222 4 H pz
11 0.649886 1 C px 19 0.531923 1 C dxy
10 0.487682 1 C s 80 -0.461476 5 H s
Vector 82 Occ=0.000000D+00 E= 4.147793D+00
MO Center= -7.6D-01, -1.8D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.431035 1 C s 11 1.387907 1 C px
14 0.860966 1 C s 28 -0.796921 1 C dyz
63 0.668964 3 H px 73 0.668979 4 H px
7 -0.662868 1 C px 66 -0.632105 3 H px
76 -0.632112 4 H px 86 -0.613964 5 H px
Vector 83 Occ=0.000000D+00 E= 4.257482D+00
MO Center= 5.7D-01, -2.2D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.543990 6 H s 39 -1.393643 2 O s
57 -0.864931 2 O dyz 94 -0.850947 6 H py
6 0.768913 1 C s 60 -0.769092 3 H s
70 -0.769106 4 H s 90 -0.764132 6 H s
28 0.647979 1 C dyz 95 0.649132 6 H pz
Vector 84 Occ=0.000000D+00 E= 4.418558D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.708895 1 C s 6 1.215891 1 C s
29 1.055650 1 C dzz 39 -1.051960 2 O s
40 1.049808 2 O px 27 1.023265 1 C dyy
81 -0.998162 5 H s 61 -0.802663 3 H s
71 -0.802663 4 H s 24 0.779704 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.047886D+00
MO Center= -9.0D-01, -2.2D-01, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.132650 1 C pz 8 0.864001 1 C py
65 0.840166 3 H pz 60 -0.814009 3 H s
70 0.814023 4 H s 20 -0.774669 1 C dxz
74 0.777367 4 H py 19 -0.590933 1 C dxy
21 -0.581585 1 C dyy 23 0.581597 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.081096D+00
MO Center= 7.6D-01, 4.4D-02, -3.3D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.238358 2 O pz 34 -1.009557 2 O pz
37 0.944663 2 O py 42 -0.838405 2 O pz
33 -0.770125 2 O py 41 -0.639577 2 O py
62 0.389765 3 H s 72 -0.389786 4 H s
17 -0.340880 1 C pz 13 0.337794 1 C pz
Vector 87 Occ=0.000000D+00 E= 5.088786D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.231461 1 C py 22 -1.202607 1 C dyz
80 -1.151976 5 H s 9 -0.939370 1 C pz
84 0.796135 5 H py 19 -0.697086 1 C dxy
85 -0.607273 5 H pz 81 0.543292 5 H s
60 0.540578 3 H s 70 0.540539 4 H s
Vector 88 Occ=0.000000D+00 E= 5.533667D+00
MO Center= 4.8D-01, 1.1D-03, -8.8D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.317903 1 C s 36 -1.245544 2 O px
7 -1.119926 1 C px 32 0.938893 2 O px
37 -0.855656 2 O py 90 -0.700707 6 H s
38 0.652740 2 O pz 24 -0.638831 1 C dxx
53 0.634967 2 O dxx 33 0.576694 2 O py
Vector 89 Occ=0.000000D+00 E= 6.019230D+00
MO Center= 7.2D-01, -8.8D-02, 6.7D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.663506 6 H s 37 1.315600 2 O py
57 1.125613 2 O dyz 36 -1.103982 2 O px
38 -1.003580 2 O pz 33 -0.776193 2 O py
54 0.718739 2 O dxy 32 0.713367 2 O px
56 -0.691307 2 O dyy 94 0.679058 6 H py
Vector 90 Occ=0.000000D+00 E= 6.956310D+00
MO Center= 7.5D-01, 4.9D-02, -3.7D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.942986 2 O dyy 52 -0.942984 2 O dzz
56 -0.572403 2 O dyy 58 0.572400 2 O dzz
51 0.516795 2 O dyz 57 -0.313698 2 O dyz
49 -0.301117 2 O dxz 60 0.270091 3 H s
70 -0.270021 4 H s 27 0.246618 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.041656D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.565831 2 O dxz 48 1.194516 2 O dxy
55 -1.042743 2 O dxz 54 -0.795475 2 O dxy
26 -0.500844 1 C dxz 13 -0.390541 1 C pz
25 -0.382078 1 C dxy 42 0.331732 2 O pz
12 -0.297916 1 C py 60 0.280904 3 H s
Vector 92 Occ=0.000000D+00 E= 7.097134D+00
MO Center= 7.4D-01, 4.2D-02, -3.2D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.653742 2 O s 51 1.293199 2 O dyz
48 -1.189717 2 O dxy 90 -1.017004 6 H s
49 0.907632 2 O dxz 54 0.865626 2 O dxy
57 -0.869310 2 O dyz 41 -0.773180 2 O py
55 -0.660382 2 O dxz 42 0.589833 2 O pz
Vector 93 Occ=0.000000D+00 E= 7.282389D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.189915 2 O s 6 -1.459016 1 C s
40 -1.028411 2 O px 24 -0.940355 1 C dxx
47 -0.929518 2 O dxx 90 -0.865542 6 H s
51 0.842562 2 O dyz 48 0.762865 2 O dxy
58 -0.760871 2 O dzz 7 -0.710358 1 C px
Vector 94 Occ=0.000000D+00 E= 7.514174D+00
MO Center= 7.7D-01, 5.0D-02, -3.8D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.888751 6 H s 40 -1.291573 2 O px
51 -1.206534 2 O dyz 57 1.116041 2 O dyz
41 0.968995 2 O py 6 -0.920841 1 C s
48 -0.788779 2 O dxy 53 0.775043 2 O dxx
39 -0.766159 2 O s 47 -0.761498 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.841218D+00
MO Center= -6.7D-01, 2.8D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.248034 1 C s 6 6.070488 1 C s
18 -3.205728 1 C dxx 21 -3.211291 1 C dyy
23 -3.211788 1 C dzz 27 -2.852801 1 C dyy
29 -2.857755 1 C dzz 24 -2.796715 1 C dxx
2 -1.824373 1 C s 43 -1.153576 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767232D+01
MO Center= 7.6D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.965223 2 O s 39 5.105860 2 O s
47 -3.302915 2 O dxx 50 -3.306674 2 O dyy
52 -3.313377 2 O dzz 53 -2.586664 2 O dxx
56 -2.537838 2 O dyy 58 -2.539952 2 O dzz
43 -2.214383 2 O s 31 -1.992542 2 O s
Vector 97 Occ=0.000000D+00 E= 3.520628D+01
MO Center= -6.8D-01, 2.8D-02, -2.1D-02, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.695535 1 C s 6 5.353104 1 C s
2 -4.512369 1 C s 27 -2.992339 1 C dyy
29 -2.990229 1 C dzz 24 -2.922997 1 C dxx
21 -2.752857 1 C dyy 23 -2.754077 1 C dzz
18 -2.733833 1 C dxx 1 2.541373 1 C s
Vector 98 Occ=0.000000D+00 E= 6.674910D+01
MO Center= 7.6D-01, 5.7D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.469446 2 O s 39 4.907578 2 O s
31 -4.296596 2 O s 30 2.704312 2 O s
43 -2.339876 2 O s 52 -2.306905 2 O dzz
47 -2.294360 2 O dxx 50 -2.302388 2 O dyy
53 -2.300382 2 O dxx 56 -2.238038 2 O dyy
center of mass
--------------
x = 0.11973722 y = 0.03217389 z = -0.02454481
moments of inertia (a.u.)
------------------
14.088469739944 1.608112599277 -1.226113470409
1.608112599277 74.040916662440 1.285919004714
-1.226113470409 1.285919004714 74.745697915694
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.382873 -0.191437 -0.191437 0.000000
1 0 1 0 -0.446396 -0.223198 -0.223198 0.000000
1 0 0 1 0.340535 0.170267 0.170267 -0.000000
2 2 0 0 -9.891178 -25.848710 -25.848710 41.806241
2 1 1 0 -1.303403 0.423219 0.423219 -2.149841
2 1 0 1 0.994276 -0.322674 -0.322674 1.639624
2 0 2 0 -9.368382 -8.329119 -8.329119 7.289856
2 0 1 1 -0.711979 0.263155 0.263155 -1.238290
2 0 0 2 -9.758615 -8.184890 -8.184890 6.611166
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.260775 0.049398 -0.037670 -0.008156 0.000681 -0.000519
2 O 1.429620 0.092828 -0.070827 0.005631 0.001637 -0.001249
3 H -2.016549 0.330098 1.865246 0.000156 -0.000143 -0.000505
4 H -2.016577 -1.711611 -0.811422 0.000155 0.000449 0.000271
5 H -1.890939 1.604612 -1.223949 0.000147 -0.000515 0.000393
6 H 2.051757 -1.262110 0.962766 0.002067 -0.002108 0.001608
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.38 |
----------------------------------------
| WALL | 0.01 | 0.42 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -115.63192927 0.0D+00 0.00769 0.00218 0.00000 0.00000 9.8
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 1.42399 0.00769
2 Stretch 1 3 1.09363 -0.00054
3 Stretch 1 4 1.09363 -0.00054
4 Stretch 1 5 1.08746 -0.00066
5 Stretch 2 6 0.96002 0.00320
6 Bend 1 2 6 108.89211 0.00099
7 Bend 2 1 3 112.01048 0.00001
8 Bend 2 1 4 112.01043 0.00001
9 Bend 2 1 5 106.69384 0.00006
10 Bend 3 1 4 109.07037 -0.00006
11 Bend 3 1 5 108.45717 -0.00001
12 Bend 4 1 5 108.45717 -0.00001
13 Torsion 3 1 2 6 61.45991 -0.00003
14 Torsion 4 1 2 6 -61.46424 0.00003
15 Torsion 5 1 2 6 179.99785 -0.00000
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=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 11.0
Time prior to 1st pass: 11.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6319660267 -1.56D+02 1.45D-04 4.78D-04 11.5
d= 0,ls=0.0,diis 2 -115.6320155738 -4.95D-05 5.61D-05 6.71D-05 12.0
d= 0,ls=0.0,diis 3 -115.6320154662 1.08D-07 3.05D-05 6.66D-05 12.5
d= 0,ls=0.0,diis 4 -115.6320210228 -5.56D-06 4.07D-06 7.11D-07 12.9
d= 0,ls=0.0,diis 5 -115.6320210806 -5.78D-08 1.17D-06 4.31D-08 13.4
Total DFT energy = -115.632021080649
One electron energy = -237.239059755031
Coulomb energy = 96.527301712614
Exchange-Corr. energy = -15.380341518191
Nuclear repulsion energy = 40.460078479958
Numeric. integr. density = 18.000001506685
Total iterative time = 2.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920971D+01
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464675 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026187D+01
MO Center= -6.6D-01, 2.5D-02, -1.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565153 1 C s 2 0.455315 1 C s
10 0.056438 1 C s 6 0.025091 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054560D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.519795 2 O s 39 0.296029 2 O s
31 -0.172942 2 O s 6 0.137990 1 C s
30 -0.112232 2 O s 89 0.092644 6 H s
7 0.069997 1 C px 90 0.067432 6 H s
2 -0.059118 1 C s 37 -0.049794 2 O py
Vector 4 Occ=2.000000D+00 E=-7.060594D-01
MO Center= -4.3D-01, 8.4D-03, -6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423635 1 C s 35 -0.157639 2 O s
2 -0.149646 1 C s 10 0.137550 1 C s
36 -0.130064 2 O px 39 -0.112431 2 O s
80 0.103419 5 H s 60 0.102743 3 H s
70 0.102743 4 H s 1 -0.099261 1 C s
Vector 5 Occ=2.000000D+00 E=-5.287154D-01
MO Center= 1.0D-01, -1.1D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190598 6 H s 37 0.187430 2 O py
36 -0.171068 2 O px 7 0.160776 1 C px
39 0.146190 2 O s 38 -0.142977 2 O pz
89 -0.129707 6 H s 33 0.128546 2 O py
35 0.114648 2 O s 41 0.114079 2 O py
Vector 6 Occ=2.000000D+00 E=-4.569274D-01
MO Center= -4.7D-01, -1.0D-01, 7.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217655 1 C pz 60 0.179608 3 H s
70 -0.179614 4 H s 8 0.166034 1 C py
38 0.153251 2 O pz 5 0.148413 1 C pz
42 0.126052 2 O pz 59 0.119938 3 H s
69 -0.119943 4 H s 37 0.116905 2 O py
Vector 7 Occ=2.000000D+00 E=-4.438136D-01
MO Center= -1.5D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.250186 2 O px 80 0.207782 5 H s
40 0.191104 2 O px 7 -0.175410 1 C px
32 0.165788 2 O px 8 0.160196 1 C py
79 0.139468 5 H s 9 -0.122200 1 C pz
39 0.116137 2 O s 3 -0.114528 1 C px
Vector 8 Occ=2.000000D+00 E=-3.539648D-01
MO Center= 7.1D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230852 2 O s 37 0.210391 2 O py
80 -0.180100 5 H s 38 -0.160496 2 O pz
41 0.159272 2 O py 90 -0.154794 6 H s
35 0.150117 2 O s 8 -0.147276 1 C py
36 0.146362 2 O px 33 0.144022 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924591D-01
MO Center= 3.1D-01, -3.6D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314999 2 O pz 42 0.291282 2 O pz
37 0.240294 2 O py 41 0.222201 2 O py
34 0.211719 2 O pz 33 0.161508 2 O py
60 -0.140608 3 H s 70 0.140614 4 H s
61 -0.104100 3 H s 71 0.104107 4 H s
Vector 10 Occ=0.000000D+00 E=-1.574867D-03
MO Center= 6.6D-02, -8.5D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.321825 1 C s 62 -1.077904 3 H s
72 -1.077866 4 H s 92 -0.870094 6 H s
82 -0.816411 5 H s 10 0.549132 1 C s
91 -0.359604 6 H s 81 -0.353382 5 H s
61 -0.287708 3 H s 71 -0.287705 4 H s
Vector 11 Occ=0.000000D+00 E= 2.130347D-02
MO Center= -8.7D-01, -9.6D-02, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.842273 1 C s 82 -1.377120 5 H s
43 -1.107537 2 O s 92 1.101801 6 H s
62 -1.055326 3 H s 72 -1.055375 4 H s
91 0.325129 6 H s 10 0.238684 1 C s
11 0.175148 1 C px 6 0.159995 1 C s
Vector 12 Occ=0.000000D+00 E= 4.187564D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.419137 3 H s 72 -3.419098 4 H s
17 -0.943206 1 C pz 16 -0.719439 1 C py
61 -0.140426 3 H s 71 0.140425 4 H s
46 0.096095 2 O pz 9 -0.073826 1 C pz
45 0.073293 2 O py 5 -0.059765 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.695716D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.558335 5 H s 62 -1.638699 3 H s
72 -1.638781 4 H s 16 -0.683431 1 C py
17 0.521285 1 C pz 15 0.423919 1 C px
43 -0.290955 2 O s 10 0.280805 1 C s
91 -0.263932 6 H s 81 -0.200023 5 H s
Vector 14 Occ=0.000000D+00 E= 8.013625D-02
MO Center= 2.6D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.945122 6 H s 15 -2.526686 1 C px
14 -2.023419 1 C s 43 1.915613 2 O s
62 -1.464023 3 H s 72 -1.463946 4 H s
82 1.270706 5 H s 10 -0.711400 1 C s
44 -0.642956 2 O px 16 -0.284893 1 C py
Vector 15 Occ=0.000000D+00 E= 9.403679D-02
MO Center= -1.3D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.390548 5 H s 16 -3.154713 1 C py
14 2.925341 1 C s 62 -2.776619 3 H s
72 -2.776718 4 H s 17 2.406305 1 C pz
92 -1.391661 6 H s 43 -1.261468 2 O s
91 1.082581 6 H s 81 0.941303 5 H s
Vector 16 Occ=0.000000D+00 E= 1.111916D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.719191 3 H s 72 -4.719111 4 H s
17 -3.475785 1 C pz 16 -2.651184 1 C py
61 1.185848 3 H s 71 -1.185824 4 H s
46 0.445876 2 O pz 45 0.340096 2 O py
13 -0.149075 1 C pz 12 -0.113707 1 C py
Vector 17 Occ=0.000000D+00 E= 1.287181D-01
MO Center= -1.6D+00, 6.1D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.450141 1 C s 82 -4.490881 5 H s
62 -2.785044 3 H s 72 -2.784998 4 H s
43 -2.073274 2 O s 81 -1.369414 5 H s
15 -1.134677 1 C px 16 0.907727 1 C py
10 -0.715567 1 C s 17 -0.692378 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.753209D-01
MO Center= 3.1D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.444774 1 C s 91 -2.068577 6 H s
39 1.507936 2 O s 81 1.488518 5 H s
10 -1.327269 1 C s 92 1.329140 6 H s
62 -0.866516 3 H s 72 -0.866998 4 H s
82 -0.648050 5 H s 12 -0.637898 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890602D-01
MO Center= -5.6D-01, 3.5D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.758769 5 H s 10 -3.339665 1 C s
14 -2.671940 1 C s 43 1.631603 2 O s
61 1.594211 3 H s 71 1.594921 4 H s
62 -1.328937 3 H s 72 -1.329968 4 H s
81 -1.288270 5 H s 12 1.252315 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896106D-01
MO Center= -1.1D+00, -5.4D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.104982 3 H s 72 -3.104664 4 H s
61 -2.266757 3 H s 71 2.266196 4 H s
13 1.495252 1 C pz 12 1.140335 1 C py
17 -0.789343 1 C pz 16 -0.601948 1 C py
60 -0.457681 3 H s 70 0.457643 4 H s
Vector 21 Occ=0.000000D+00 E= 1.977911D-01
MO Center= 5.0D-01, 3.5D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.149301 1 C s 10 5.834711 1 C s
43 -3.307226 2 O s 82 2.370067 5 H s
62 -2.223175 3 H s 72 -2.222939 4 H s
44 2.056785 2 O px 81 -2.066965 5 H s
16 -1.798414 1 C py 6 -1.381036 1 C s
Vector 22 Occ=0.000000D+00 E= 2.189534D-01
MO Center= 5.6D-02, 1.1D-01, -8.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.155445 1 C s 43 -4.033539 2 O s
91 3.238748 6 H s 10 2.471916 1 C s
82 -2.269843 5 H s 81 -1.508391 5 H s
61 -1.492220 3 H s 71 -1.491963 4 H s
39 1.429742 2 O s 11 -1.392824 1 C px
Vector 23 Occ=0.000000D+00 E= 2.246115D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.280388 3 H s 72 -2.280565 4 H s
17 -1.779766 1 C pz 46 1.550622 2 O pz
16 -1.357785 1 C py 45 1.182936 2 O py
42 -0.454766 2 O pz 41 -0.346946 2 O py
61 -0.274746 3 H s 71 0.275337 4 H s
Vector 24 Occ=0.000000D+00 E= 2.527305D-01
MO Center= 3.2D-01, -7.9D-02, 6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.203532 1 C s 91 -5.337890 6 H s
43 3.548995 2 O s 61 -2.802964 3 H s
71 -2.803137 4 H s 45 -2.779079 2 O py
10 2.625191 1 C s 46 2.120173 2 O pz
92 -1.508442 6 H s 62 -1.204697 3 H s
Vector 25 Occ=0.000000D+00 E= 2.774688D-01
MO Center= -1.9D-01, 8.3D-02, -6.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.006007 1 C s 81 -3.128063 5 H s
61 -2.310250 3 H s 71 -2.310266 4 H s
15 -2.144021 1 C px 62 -2.118922 3 H s
72 -2.118817 4 H s 44 -2.032113 2 O px
92 1.756678 6 H s 43 1.462277 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437323D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.363024 1 C s 43 -12.062989 2 O s
10 7.870721 1 C s 82 -2.806826 5 H s
91 2.752269 6 H s 44 2.516781 2 O px
81 -2.000236 5 H s 11 1.914320 1 C px
39 1.602867 2 O s 62 -1.412361 3 H s
Vector 27 Occ=0.000000D+00 E= 4.272679D-01
MO Center= -6.6D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.139898 5 H s 16 -1.929183 1 C py
10 -1.870980 1 C s 82 1.559495 5 H s
17 1.471442 1 C pz 80 -1.280969 5 H s
14 1.273815 1 C s 61 -0.991740 3 H s
71 -0.991838 4 H s 92 -0.934475 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363483D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.833200 3 H s 71 1.833146 4 H s
17 1.705249 1 C pz 16 1.300641 1 C py
62 -1.255311 3 H s 72 1.255260 4 H s
60 1.081641 3 H s 70 -1.081612 4 H s
13 -0.586903 1 C pz 12 -0.447643 1 C py
Vector 29 Occ=0.000000D+00 E= 5.235473D-01
MO Center= 2.7D-01, -2.5D-01, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.529700 1 C s 91 -5.126181 6 H s
14 4.325229 1 C s 61 -2.161031 3 H s
71 -2.160903 4 H s 82 -1.848593 5 H s
81 1.703167 5 H s 12 -1.654404 1 C py
90 1.640409 6 H s 6 -1.587530 1 C s
Vector 30 Occ=0.000000D+00 E= 5.502911D-01
MO Center= -1.0D+00, 3.4D-02, -2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.523619 1 C s 6 -6.033500 1 C s
43 -4.889446 2 O s 24 -3.431635 1 C dxx
61 -3.334673 3 H s 71 -3.334722 4 H s
27 -3.088073 1 C dyy 29 -3.081241 1 C dzz
81 -2.804784 5 H s 14 2.716177 1 C s
Vector 31 Occ=0.000000D+00 E= 5.573754D-01
MO Center= -6.7D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.916537 1 C s 14 8.241015 1 C s
43 -6.899266 2 O s 11 4.448992 1 C px
39 -3.154738 2 O s 6 -2.494257 1 C s
44 2.463689 2 O px 91 1.565500 6 H s
29 -1.498835 1 C dzz 27 -1.467335 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.614622D-01
MO Center= -1.1D+00, -1.2D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.587399 3 H s 72 -2.588488 4 H s
13 2.100651 1 C pz 61 -1.919056 3 H s
71 1.918178 4 H s 12 1.602678 1 C py
17 -1.375727 1 C pz 16 -1.049468 1 C py
26 -0.782717 1 C dxz 60 -0.670833 3 H s
Vector 33 Occ=0.000000D+00 E= 5.886506D-01
MO Center= -2.6D-01, -2.2D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.933944 5 H s 91 -2.602303 6 H s
12 2.099215 1 C py 10 1.762093 1 C s
13 -1.601088 1 C pz 61 1.529906 3 H s
71 1.530035 4 H s 16 -1.313290 1 C py
62 -1.318520 3 H s 72 -1.318612 4 H s
Vector 34 Occ=0.000000D+00 E= 6.091908D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.727676 1 C pz 12 2.077559 1 C py
61 -1.914113 3 H s 71 1.917111 4 H s
62 1.316307 3 H s 72 -1.312820 4 H s
60 -1.124244 3 H s 70 1.122466 4 H s
77 0.593510 4 H py 68 0.588246 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.105953D-01
MO Center= -4.6D-01, 2.4D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.300495 1 C s 81 -3.356544 5 H s
10 3.311635 1 C s 12 1.782572 1 C py
62 -1.594287 3 H s 72 -1.596925 4 H s
61 -1.439553 3 H s 71 -1.435715 4 H s
91 -1.433023 6 H s 13 -1.355334 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.765813D-01
MO Center= -3.1D-01, 2.2D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.485543 1 C s 6 -3.922201 1 C s
43 -3.886115 2 O s 14 -3.418445 1 C s
11 2.375648 1 C px 29 -2.237875 1 C dzz
27 -2.215119 1 C dyy 39 -2.008188 2 O s
24 -1.800353 1 C dxx 44 1.686544 2 O px
Vector 37 Occ=0.000000D+00 E= 7.092512D-01
MO Center= 7.2D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878308 6 H pz 97 0.670038 6 H py
62 -0.459650 3 H s 72 0.459743 4 H s
60 -0.429986 3 H s 70 0.429923 4 H s
17 0.378746 1 C pz 27 -0.369810 1 C dyy
29 0.369441 1 C dzz 26 -0.321010 1 C dxz
Vector 38 Occ=0.000000D+00 E= 8.253032D-01
MO Center= 3.7D-01, -1.6D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.124190 1 C s 43 -2.866371 2 O s
39 2.371046 2 O s 90 -1.912285 6 H s
6 -1.872010 1 C s 41 -1.639394 2 O py
91 1.642681 6 H s 45 1.471446 2 O py
80 1.363229 5 H s 42 1.250577 2 O pz
Vector 39 Occ=0.000000D+00 E= 8.699329D-01
MO Center= -1.0D+00, -2.4D-03, 1.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.776425 3 H py 78 0.723410 4 H pz
88 -0.551150 5 H pz 87 -0.420396 5 H py
77 -0.297859 4 H py 60 -0.101014 3 H s
70 0.101034 4 H s 68 -0.096027 3 H pz
27 -0.093686 1 C dyy 29 0.093725 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676524D-01
MO Center= -7.8D-02, 5.3D-02, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.757022 2 O s 90 -2.835799 6 H s
41 -1.987658 2 O py 43 -1.665421 2 O s
42 1.516234 2 O pz 80 1.157919 5 H s
97 -1.089825 6 H py 28 1.030196 1 C dyz
98 0.831380 6 H pz 45 0.686464 2 O py
Vector 41 Occ=0.000000D+00 E= 1.017663D+00
MO Center= 8.1D-01, 4.7D-02, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.451548 1 C s 14 5.099471 1 C s
43 -4.447028 2 O s 40 3.305586 2 O px
11 2.779970 1 C px 61 -1.157780 3 H s
71 -1.157784 4 H s 81 -1.132808 5 H s
24 1.084927 1 C dxx 82 -0.997448 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029219D+00
MO Center= -6.8D-01, 6.1D-03, -4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.728560 1 C pz 12 1.318620 1 C py
60 -0.841594 3 H s 70 0.841639 4 H s
66 -0.670003 3 H px 76 0.670022 4 H px
88 -0.607572 5 H pz 87 -0.463465 5 H py
61 -0.459651 3 H s 71 0.459687 4 H s
Vector 43 Occ=0.000000D+00 E= 1.074471D+00
MO Center= 2.2D-01, 1.5D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.542137 2 O s 43 -6.214840 2 O s
14 4.255146 1 C s 35 -2.786040 2 O s
40 -1.800184 2 O px 91 1.682549 6 H s
53 -1.359822 2 O dxx 56 -1.331089 2 O dyy
58 -1.304295 2 O dzz 11 -1.285527 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095850D+00
MO Center= -1.5D-01, -2.9D-02, 2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.921058 1 C dxz 25 1.465319 1 C dxy
60 1.465778 3 H s 70 -1.465774 4 H s
42 -1.126514 2 O pz 41 -0.859226 2 O py
27 0.780820 1 C dyy 29 -0.780885 1 C dzz
61 -0.743880 3 H s 71 0.743800 4 H s
Vector 45 Occ=0.000000D+00 E= 1.129417D+00
MO Center= -8.4D-01, 1.3D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.272406 1 C px 39 -2.139799 2 O s
86 -1.324756 5 H px 40 1.270742 2 O px
29 1.105347 1 C dzz 27 1.097126 1 C dyy
12 1.078096 1 C py 6 0.996737 1 C s
66 -0.888928 3 H px 76 -0.888765 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132883D+00
MO Center= 3.5D-01, 4.3D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.328908 2 O pz 13 1.240654 1 C pz
60 -1.206713 3 H s 70 1.206624 4 H s
62 1.191346 3 H s 72 -1.191161 4 H s
17 -1.177008 1 C pz 41 -1.013228 2 O py
12 0.945675 1 C py 16 -0.897601 1 C py
Vector 47 Occ=0.000000D+00 E= 1.163599D+00
MO Center= -3.0D-01, 1.5D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.958129 2 O s 80 -2.386456 5 H s
90 -2.302664 6 H s 41 -2.156673 2 O py
28 -2.064662 1 C dyz 12 1.807439 1 C py
42 1.644925 2 O pz 43 1.639572 2 O s
82 1.559489 5 H s 14 -1.453080 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209637D+00
MO Center= -5.4D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.706543 1 C s 43 -2.853817 2 O s
14 2.594642 1 C s 12 2.089557 1 C py
11 1.863967 1 C px 40 1.734438 2 O px
13 -1.594048 1 C pz 81 -1.477727 5 H s
39 -1.301429 2 O s 27 -1.247377 1 C dyy
Vector 49 Occ=0.000000D+00 E= 1.278650D+00
MO Center= -2.5D-01, -1.1D-01, 8.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.010825 1 C s 14 4.369326 1 C s
11 3.696073 1 C px 43 -3.563410 2 O s
39 -2.581336 2 O s 6 -2.232741 1 C s
27 -1.827846 1 C dyy 29 -1.815379 1 C dzz
44 1.400669 2 O px 80 1.364738 5 H s
Vector 50 Occ=0.000000D+00 E= 1.315668D+00
MO Center= -6.0D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.396111 1 C dxz 27 1.313279 1 C dyy
29 -1.313337 1 C dzz 13 1.269222 1 C pz
88 -1.260836 5 H pz 25 -1.064884 1 C dxy
12 0.968145 1 C py 87 -0.961750 5 H py
67 -0.787157 3 H py 78 -0.754723 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.355128D+00
MO Center= -2.6D-01, -7.3D-02, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.772462 6 H s 28 2.525313 1 C dyz
10 2.086560 1 C s 25 -2.004521 1 C dxy
26 1.529020 1 C dxz 43 1.520616 2 O s
39 -1.326394 2 O s 90 1.255627 6 H s
41 1.230216 2 O py 45 -1.229029 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417470D+00
MO Center= -3.2D-01, -1.6D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.880953 1 C s 39 2.790238 2 O s
80 2.673212 5 H s 6 -2.473447 1 C s
12 -2.286014 1 C py 27 -2.012177 1 C dyy
29 -2.007492 1 C dzz 61 -1.756974 3 H s
71 -1.757039 4 H s 13 1.743684 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443168D+00
MO Center= -8.9D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.538416 3 H s 70 3.538376 4 H s
13 3.252695 1 C pz 12 2.481119 1 C py
61 -2.179406 3 H s 71 2.179413 4 H s
68 2.050360 3 H pz 26 -1.958849 1 C dxz
77 1.941107 4 H py 9 1.740830 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.471152D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.946133 1 C s 80 -3.255842 5 H s
28 -3.092623 1 C dyz 39 2.586580 2 O s
81 -2.136388 5 H s 14 1.977551 1 C s
29 -1.984279 1 C dzz 6 -1.938692 1 C s
12 1.864168 1 C py 60 1.832632 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516108D+00
MO Center= -3.5D-01, -2.2D-02, 1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.821570 1 C s 6 -9.118838 1 C s
27 -6.810581 1 C dyy 29 -6.727684 1 C dzz
24 -6.154525 1 C dxx 43 -4.573982 2 O s
60 2.762409 3 H s 70 2.762429 4 H s
80 2.685605 5 H s 11 1.595942 1 C px
Vector 56 Occ=0.000000D+00 E= 1.543398D+00
MO Center= -9.4D-01, -5.5D-02, 4.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.120207 1 C s 10 3.010426 1 C s
60 -2.881471 3 H s 70 -2.881587 4 H s
11 -2.430017 1 C px 80 -2.133869 5 H s
14 2.115163 1 C s 29 2.063193 1 C dzz
61 -2.046447 3 H s 71 -2.046456 4 H s
Vector 57 Occ=0.000000D+00 E= 1.853524D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.978528 2 O dyy 58 -0.978529 2 O dzz
60 -0.958763 3 H s 70 0.958588 4 H s
27 -0.728939 1 C dyy 29 0.729072 1 C dzz
98 0.633735 6 H pz 13 0.612951 1 C pz
57 0.536295 2 O dyz 42 -0.497411 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.983404D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.116874 1 C dxy 39 1.644288 2 O s
26 -1.614518 1 C dxz 10 1.494642 1 C s
54 1.445354 2 O dxy 41 -1.398880 2 O py
90 -1.353570 6 H s 57 -1.181258 2 O dyz
55 -1.102358 2 O dxz 42 1.067007 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.013591D+00
MO Center= 2.6D-01, 6.3D-02, -4.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.459706 1 C dxz 25 1.876069 1 C dxy
55 1.721121 2 O dxz 54 1.312723 2 O dxy
42 -0.896667 2 O pz 41 -0.683882 2 O py
60 0.596590 3 H s 70 -0.596582 4 H s
77 -0.526618 4 H py 66 -0.515490 3 H px
Vector 60 Occ=0.000000D+00 E= 2.189236D+00
MO Center= 4.0D-01, -5.7D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.027523 2 O s 40 -2.718052 2 O px
11 -1.779425 1 C px 6 -1.756150 1 C s
24 -1.674720 1 C dxx 10 -1.504735 1 C s
14 -1.490382 1 C s 58 -1.292461 2 O dzz
56 -1.200213 2 O dyy 35 -1.178348 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280550D+00
MO Center= 6.4D-01, -4.2D-02, 3.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -7.536864 6 H s 39 7.424821 2 O s
41 -3.161691 2 O py 42 2.411877 2 O pz
97 -2.291870 6 H py 57 -2.181252 2 O dyz
98 1.748314 6 H pz 6 -1.634797 1 C s
10 1.618726 1 C s 43 -1.611838 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582755D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.640822 3 H s 70 -2.640988 4 H s
13 -1.262395 1 C pz 59 -1.113534 3 H s
69 1.113605 4 H s 12 -0.963098 1 C py
68 -0.862491 3 H pz 77 -0.824968 4 H py
9 -0.707729 1 C pz 17 0.648266 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.595422D+00
MO Center= 1.9D-01, -9.8D-03, 7.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.278609 5 H s 39 1.655003 2 O s
14 1.429197 1 C s 40 1.342830 2 O px
10 1.307894 1 C s 53 -1.185158 2 O dxx
57 -1.033080 2 O dyz 41 -0.980102 2 O py
11 0.949402 1 C px 90 -0.887996 6 H s
Vector 64 Occ=0.000000D+00 E= 2.774960D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.700626 5 H s 90 -2.493505 6 H s
10 -1.795005 1 C s 14 -1.530742 1 C s
43 1.511280 2 O s 6 -1.292096 1 C s
12 -1.291735 1 C py 79 -1.251181 5 H s
87 -1.048486 5 H py 13 0.985261 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.994133D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.773549 3 H s 70 -4.773603 4 H s
6 4.578070 1 C s 14 -3.867572 1 C s
39 -3.214348 2 O s 80 -2.956134 5 H s
24 2.512962 1 C dxx 29 2.431246 1 C dzz
27 2.381201 1 C dyy 43 1.608379 2 O s
Vector 66 Occ=0.000000D+00 E= 3.124026D+00
MO Center= 3.7D-02, 1.5D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.535501 2 O s 43 -3.723132 2 O s
80 2.994445 5 H s 14 2.459198 1 C s
56 -1.805483 2 O dyy 58 -1.709110 2 O dzz
6 -1.697606 1 C s 10 1.653433 1 C s
53 -1.387584 2 O dxx 91 1.332202 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165825D+00
MO Center= -7.7D-01, -1.1D-01, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.935900 3 H s 70 -1.935754 4 H s
13 -1.105058 1 C pz 26 0.895184 1 C dxz
12 -0.842837 1 C py 27 0.728595 1 C dyy
29 -0.728652 1 C dzz 20 -0.705045 1 C dxz
25 0.682770 1 C dxy 9 -0.650614 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.229477D+00
MO Center= -3.6D-01, 6.4D-02, -4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.706497 2 O s 10 1.907866 1 C s
43 -1.903571 2 O s 90 -1.305740 6 H s
14 1.261863 1 C s 28 -1.212967 1 C dyz
6 -1.156094 1 C s 60 0.949546 3 H s
70 0.949649 4 H s 29 -0.885849 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.302905D+00
MO Center= -6.9D-01, -4.7D-03, 3.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.322721 1 C dxz 20 -1.085847 1 C dxz
25 1.008851 1 C dxy 19 -0.828125 1 C dxy
27 -0.680635 1 C dyy 29 0.680432 1 C dzz
21 0.502050 1 C dyy 23 -0.502024 1 C dzz
28 -0.373156 1 C dyz 42 -0.353032 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387011D+00
MO Center= -5.7D-01, 3.4D-02, -2.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.897390 2 O s 28 -1.694703 1 C dyz
90 -1.352008 6 H s 25 1.239628 1 C dxy
22 1.081344 1 C dyz 19 -0.987198 1 C dxy
26 -0.945531 1 C dxz 80 -0.883479 5 H s
41 -0.871348 2 O py 20 0.752998 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.449742D+00
MO Center= -5.2D-01, 5.5D-03, -4.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.649701 2 O s 10 -2.994594 1 C s
11 -2.479207 1 C px 7 -2.242043 1 C px
6 2.177711 1 C s 29 1.842143 1 C dzz
60 -1.822461 3 H s 70 -1.822482 4 H s
27 1.791820 1 C dyy 80 -1.774658 5 H s
Vector 72 Occ=0.000000D+00 E= 3.577625D+00
MO Center= -5.4D-01, -7.9D-03, 6.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.059905 5 H s 8 -2.602880 1 C py
28 2.115718 1 C dyz 60 -2.007561 3 H s
70 -2.005921 4 H s 9 1.986567 1 C pz
12 -1.627900 1 C py 13 1.242522 1 C pz
25 1.181540 1 C dxy 87 -1.110932 5 H py
Vector 73 Occ=0.000000D+00 E= 3.583148D+00
MO Center= -7.0D-01, -3.0D-02, 2.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.283584 3 H s 70 -3.284579 4 H s
9 -2.832417 1 C pz 8 -2.161549 1 C py
13 -2.021875 1 C pz 12 -1.542901 1 C py
68 -1.480412 3 H pz 77 -1.423982 4 H py
26 1.309524 1 C dxz 5 1.115533 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.654534D+00
MO Center= -2.9D-01, 4.4D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.381596 1 C px 39 -1.851735 2 O s
80 1.806978 5 H s 40 1.683756 2 O px
53 -1.054072 2 O dxx 11 1.024349 1 C px
90 0.899877 6 H s 3 -0.870393 1 C px
87 -0.836469 5 H py 14 -0.790296 1 C s
Vector 75 Occ=0.000000D+00 E= 3.807173D+00
MO Center= -5.2D-01, -2.7D-02, 2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.578084 5 H pz 64 0.566826 3 H py
75 0.518656 4 H pz 95 -0.493292 6 H pz
67 -0.458972 3 H py 84 -0.440946 5 H py
78 -0.432844 4 H pz 94 -0.376294 6 H py
88 0.365960 5 H pz 60 0.325742 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830882D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808159 6 H pz 94 0.616502 6 H py
60 -0.524674 3 H s 70 0.524676 4 H s
64 0.477341 3 H py 98 -0.475753 6 H pz
75 0.457055 4 H pz 27 -0.429145 1 C dyy
29 0.429143 1 C dzz 13 0.394001 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.931062D+00
MO Center= -3.6D-01, 7.7D-02, -5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.055389 1 C py 86 -0.828605 5 H px
25 0.817234 1 C dxy 13 -0.805076 1 C pz
83 0.750351 5 H px 43 -0.728645 2 O s
28 -0.723111 1 C dyz 80 -0.662366 5 H s
26 -0.623548 1 C dxz 93 0.590473 6 H px
Vector 78 Occ=0.000000D+00 E= 3.954455D+00
MO Center= -9.0D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747153 3 H px 73 -0.747233 4 H px
26 0.693504 1 C dxz 9 -0.602634 1 C pz
25 0.529170 1 C dxy 60 0.527315 3 H s
70 -0.527228 4 H s 20 -0.485612 1 C dxz
66 -0.483383 3 H px 76 0.483473 4 H px
Vector 79 Occ=0.000000D+00 E= 4.096583D+00
MO Center= -2.2D-01, -2.0D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.260428 5 H s 28 1.231275 1 C dyz
39 -1.129500 2 O s 10 0.982510 1 C s
8 -0.973852 1 C py 93 -0.777276 6 H px
9 0.742937 1 C pz 11 0.691298 1 C px
90 0.619692 6 H s 91 -0.552789 6 H s
Vector 80 Occ=0.000000D+00 E= 4.112012D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.749892 5 H pz 88 -0.729135 5 H pz
13 0.601380 1 C pz 84 0.571993 5 H py
87 -0.556172 5 H py 27 0.535635 1 C dyy
29 -0.535642 1 C dzz 20 0.475958 1 C dxz
67 -0.464718 3 H py 78 -0.463929 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.118451D+00
MO Center= -4.4D-01, -2.8D-01, 2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.080899 1 C py 13 -0.824750 1 C pz
80 -0.813893 5 H s 93 0.651646 6 H px
75 -0.619512 4 H pz 78 0.612002 4 H pz
64 0.607297 3 H py 67 -0.608658 3 H py
19 0.534430 1 C dxy 43 -0.459869 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147062D+00
MO Center= -7.7D-01, -2.0D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.434152 1 C s 11 1.423546 1 C px
28 -0.839285 1 C dyz 14 0.832582 1 C s
63 0.688559 3 H px 73 0.688570 4 H px
7 -0.661545 1 C px 66 -0.636596 3 H px
76 -0.636603 4 H px 86 -0.613024 5 H px
Vector 83 Occ=0.000000D+00 E= 4.265964D+00
MO Center= 5.9D-01, -2.4D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.563607 6 H s 39 -1.388859 2 O s
57 -0.881165 2 O dyz 94 -0.861779 6 H py
6 0.797749 1 C s 60 -0.782588 3 H s
70 -0.782602 4 H s 90 -0.772705 6 H s
95 0.657394 6 H pz 28 0.643524 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.417003D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.714316 1 C s 6 1.228221 1 C s
39 -1.106422 2 O s 29 1.060348 1 C dzz
40 1.064544 2 O px 27 1.028070 1 C dyy
81 -0.998707 5 H s 61 -0.807131 3 H s
71 -0.807131 4 H s 24 0.792264 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.046672D+00
MO Center= -8.9D-01, -2.2D-01, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.130969 1 C pz 8 0.862696 1 C py
65 0.839082 3 H pz 60 -0.818728 3 H s
70 0.818731 4 H s 74 0.776189 4 H py
20 -0.770557 1 C dxz 19 -0.587784 1 C dxy
21 -0.579652 1 C dyy 23 0.579663 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082410D+00
MO Center= 7.5D-01, 4.3D-02, -3.3D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.235977 2 O pz 34 -1.007749 2 O pz
37 0.942844 2 O py 42 -0.832613 2 O pz
33 -0.768743 2 O py 41 -0.635164 2 O py
62 0.393669 3 H s 72 -0.393688 4 H s
17 -0.338460 1 C pz 46 0.337015 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.088688D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.238277 1 C py 22 -1.196033 1 C dyz
80 -1.163035 5 H s 9 -0.944540 1 C pz
84 0.794208 5 H py 19 -0.694156 1 C dxy
85 -0.605804 5 H pz 60 0.547068 3 H s
70 0.547051 4 H s 81 0.542080 5 H s
Vector 88 Occ=0.000000D+00 E= 5.560698D+00
MO Center= 4.7D-01, -1.2D-03, 8.9D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.340138 1 C s 36 -1.235637 2 O px
7 -1.160429 1 C px 32 0.924661 2 O px
37 -0.886756 2 O py 90 -0.784312 6 H s
38 0.676462 2 O pz 24 -0.665272 1 C dxx
53 0.655743 2 O dxx 33 0.590257 2 O py
Vector 89 Occ=0.000000D+00 E= 6.034399D+00
MO Center= 7.0D-01, -8.1D-02, 6.2D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.725900 6 H s 37 1.314761 2 O py
57 1.143630 2 O dyz 36 -1.135943 2 O px
38 -1.002938 2 O pz 33 -0.767690 2 O py
32 0.729621 2 O px 54 0.716499 2 O dxy
56 -0.697911 2 O dyy 94 0.677261 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957768D+00
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.940612 2 O dyy 52 -0.940611 2 O dzz
56 -0.572905 2 O dyy 58 0.572900 2 O dzz
51 0.515498 2 O dyz 49 -0.323249 2 O dxz
57 -0.313975 2 O dyz 60 0.265555 3 H s
70 -0.265484 4 H s 48 -0.246538 2 O dxy
Vector 91 Occ=0.000000D+00 E= 7.045911D+00
MO Center= 7.4D-01, 5.1D-02, -3.9D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.562279 2 O dxz 48 1.191802 2 O dxy
55 -1.047589 2 O dxz 54 -0.799169 2 O dxy
26 -0.510972 1 C dxz 13 -0.390981 1 C pz
25 -0.389802 1 C dxy 42 0.341562 2 O pz
12 -0.298250 1 C py 60 0.277538 3 H s
Vector 92 Occ=0.000000D+00 E= 7.104044D+00
MO Center= 7.4D-01, 4.4D-02, -3.4D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.689104 2 O s 51 1.283444 2 O dyz
48 -1.198502 2 O dxy 90 -1.040799 6 H s
49 0.914327 2 O dxz 54 0.881439 2 O dxy
57 -0.868340 2 O dyz 41 -0.788139 2 O py
55 -0.672441 2 O dxz 10 0.622995 1 C s
Vector 93 Occ=0.000000D+00 E= 7.280291D+00
MO Center= 7.5D-01, 3.9D-02, -3.0D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.197124 2 O s 6 -1.453015 1 C s
40 -1.068663 2 O px 24 -0.976389 1 C dxx
47 -0.940631 2 O dxx 51 0.830584 2 O dyz
90 -0.828197 6 H s 58 -0.765827 2 O dzz
48 0.747742 2 O dxy 7 -0.725026 1 C px
Vector 94 Occ=0.000000D+00 E= 7.519050D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.915461 6 H s 40 -1.268597 2 O px
51 -1.225675 2 O dyz 57 1.120912 2 O dyz
41 0.979966 2 O py 6 -0.872114 1 C s
39 -0.833425 2 O s 48 -0.791006 2 O dxy
53 0.771629 2 O dxx 42 -0.747549 2 O pz
Vector 95 Occ=0.000000D+00 E= 8.839473D+00
MO Center= -6.7D-01, 2.7D-02, -2.0D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.276338 1 C s 6 6.069917 1 C s
18 -3.205853 1 C dxx 21 -3.212637 1 C dyy
23 -3.213253 1 C dzz 27 -2.857772 1 C dyy
29 -2.862470 1 C dzz 24 -2.795747 1 C dxx
2 -1.825266 1 C s 43 -1.172417 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767497D+01
MO Center= 7.5D-01, 5.9D-02, -4.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.964836 2 O s 39 5.105116 2 O s
47 -3.303815 2 O dxx 50 -3.306586 2 O dyy
52 -3.313555 2 O dzz 53 -2.587492 2 O dxx
56 -2.538479 2 O dyy 58 -2.541041 2 O dzz
43 -2.223344 2 O s 31 -1.992681 2 O s
Vector 97 Occ=0.000000D+00 E= 3.521939D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.728645 1 C s 6 5.347529 1 C s
2 -4.513627 1 C s 27 -3.002098 1 C dyy
29 -2.999462 1 C dzz 24 -2.921847 1 C dxx
21 -2.754554 1 C dyy 23 -2.755876 1 C dzz
18 -2.732250 1 C dxx 1 2.541688 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676827D+01
MO Center= 7.5D-01, 5.8D-02, -4.5D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.472317 2 O s 39 4.905106 2 O s
31 -4.298097 2 O s 30 2.704635 2 O s
43 -2.350946 2 O s 52 -2.308427 2 O dzz
47 -2.296115 2 O dxx 50 -2.303727 2 O dyy
53 -2.304073 2 O dxx 56 -2.238834 2 O dyy
center of mass
--------------
x = 0.11779136 y = 0.03282196 z = -0.02503901
moments of inertia (a.u.)
------------------
14.093886905738 1.488004563231 -1.134509682284
1.488004563231 73.016596460724 1.277428982104
-1.134509682284 1.277428982104 73.716722619749
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.371210 -0.170392 -0.170392 -0.030426
1 0 1 0 -0.446475 -0.228184 -0.228184 0.009893
1 0 0 1 0.340594 0.174069 0.174069 -0.007544
2 2 0 0 -9.936794 -25.553889 -25.553889 41.170984
2 1 1 0 -1.288201 0.387561 0.387561 -2.063322
2 1 0 1 0.982679 -0.295477 -0.295477 1.573633
2 0 2 0 -9.365282 -8.327023 -8.327023 7.288764
2 0 1 1 -0.708897 0.259924 0.259924 -1.228745
2 0 0 2 -9.753826 -8.184567 -8.184567 6.615308
Line search:
step= 1.00 grad=-2.1D-04 hess= 1.2D-04 energy= -115.632021 mode=downhill
new step= 0.88 predicted energy= -115.632023
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 -0.66258404 0.02544896 -0.01940695
2 O 8.0000 0.75121654 0.05027758 -0.03836121
3 H 1.0000 -1.06182471 0.17386287 0.98866470
4 H 1.0000 -1.06183942 -0.90752289 -0.42902556
5 H 1.0000 -0.99762487 0.84877115 -0.64741695
6 H 1.0000 1.07286850 -0.66539567 0.50757864
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.4358910212
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0268198009 0.0087491622 -0.0066717937
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 15.1
Time prior to 1st pass: 15.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320222001 -1.56D+02 1.72D-05 6.82D-06 15.7
d= 0,ls=0.0,diis 2 -115.6320228954 -6.95D-07 6.79D-06 1.02D-06 16.1
Total DFT energy = -115.632022895389
One electron energy = -237.190381162699
Coulomb energy = 96.501605596586
Exchange-Corr. energy = -15.379138350498
Nuclear repulsion energy = 40.435891021222
Numeric. integr. density = 18.000001563046
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921006D+01
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552760 2 O s 31 0.464677 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026199D+01
MO Center= -6.6D-01, 2.5D-02, -1.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565154 1 C s 2 0.455317 1 C s
10 0.056407 1 C s 6 0.025092 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054100D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.519995 2 O s 39 0.296427 2 O s
31 -0.172995 2 O s 6 0.137738 1 C s
30 -0.112266 2 O s 89 0.092582 6 H s
7 0.069853 1 C px 90 0.067395 6 H s
2 -0.059007 1 C s 37 -0.049766 2 O py
Vector 4 Occ=2.000000D+00 E=-7.061484D-01
MO Center= -4.4D-01, 8.5D-03, -6.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423812 1 C s 35 -0.157552 2 O s
2 -0.149713 1 C s 10 0.137672 1 C s
36 -0.129809 2 O px 39 -0.112284 2 O s
80 0.103468 5 H s 60 0.102804 3 H s
70 0.102804 4 H s 1 -0.099302 1 C s
Vector 5 Occ=2.000000D+00 E=-5.285094D-01
MO Center= 1.0D-01, -1.1D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190637 6 H s 37 0.187413 2 O py
36 -0.171407 2 O px 7 0.160847 1 C px
39 0.146001 2 O s 38 -0.142964 2 O pz
89 -0.129760 6 H s 33 0.128526 2 O py
35 0.114426 2 O s 41 0.114133 2 O py
Vector 6 Occ=2.000000D+00 E=-4.568027D-01
MO Center= -4.7D-01, -1.0D-01, 7.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217720 1 C pz 60 0.179789 3 H s
70 -0.179795 4 H s 8 0.166084 1 C py
38 0.152970 2 O pz 5 0.148480 1 C pz
42 0.125855 2 O pz 59 0.120046 3 H s
69 -0.120051 4 H s 37 0.116691 2 O py
Vector 7 Occ=2.000000D+00 E=-4.437244D-01
MO Center= -1.5D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249812 2 O px 80 0.208045 5 H s
40 0.190936 2 O px 7 -0.175040 1 C px
32 0.165536 2 O px 8 0.160553 1 C py
79 0.139674 5 H s 9 -0.122472 1 C pz
39 0.115397 2 O s 3 -0.114253 1 C px
Vector 8 Occ=2.000000D+00 E=-3.540551D-01
MO Center= 7.4D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230747 2 O s 37 0.210572 2 O py
80 -0.179642 5 H s 38 -0.160635 2 O pz
41 0.159470 2 O py 90 -0.154636 6 H s
35 0.150161 2 O s 8 -0.146994 1 C py
36 0.146757 2 O px 33 0.144144 2 O py
Vector 9 Occ=2.000000D+00 E=-2.925958D-01
MO Center= 3.1D-01, -3.6D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.315141 2 O pz 42 0.291371 2 O pz
37 0.240402 2 O py 41 0.222269 2 O py
34 0.211836 2 O pz 33 0.161596 2 O py
60 -0.140322 3 H s 70 0.140328 4 H s
61 -0.103844 3 H s 71 0.103850 4 H s
Vector 10 Occ=0.000000D+00 E=-1.590411D-03
MO Center= 6.9D-02, -8.5D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.318049 1 C s 62 -1.076872 3 H s
72 -1.076833 4 H s 92 -0.870020 6 H s
82 -0.815725 5 H s 10 0.547817 1 C s
91 -0.359793 6 H s 81 -0.353229 5 H s
61 -0.287579 3 H s 71 -0.287576 4 H s
Vector 11 Occ=0.000000D+00 E= 2.122837D-02
MO Center= -8.7D-01, -9.6D-02, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.844535 1 C s 82 -1.374568 5 H s
43 -1.107694 2 O s 92 1.097917 6 H s
62 -1.056062 3 H s 72 -1.056111 4 H s
91 0.324935 6 H s 10 0.240468 1 C s
11 0.175504 1 C px 6 0.160011 1 C s
Vector 12 Occ=0.000000D+00 E= 4.187941D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.419713 3 H s 72 -3.419674 4 H s
17 -0.943273 1 C pz 16 -0.719490 1 C py
61 -0.140345 3 H s 71 0.140344 4 H s
46 0.095889 2 O pz 9 -0.073798 1 C pz
45 0.073136 2 O py 5 -0.059758 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.695039D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.560362 5 H s 62 -1.637711 3 H s
72 -1.637793 4 H s 16 -0.683626 1 C py
17 0.521434 1 C pz 15 0.423477 1 C px
43 -0.289226 2 O s 10 0.280316 1 C s
91 -0.263965 6 H s 81 -0.199865 5 H s
Vector 14 Occ=0.000000D+00 E= 8.008612D-02
MO Center= 2.7D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.940109 6 H s 15 -2.524368 1 C px
14 -2.008434 1 C s 43 1.909762 2 O s
62 -1.464796 3 H s 72 -1.464719 4 H s
82 1.266851 5 H s 10 -0.709266 1 C s
44 -0.642847 2 O px 16 -0.284251 1 C py
Vector 15 Occ=0.000000D+00 E= 9.405175D-02
MO Center= -1.3D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.391239 5 H s 16 -3.154364 1 C py
14 2.921305 1 C s 62 -2.777189 3 H s
72 -2.777289 4 H s 17 2.406038 1 C pz
92 -1.388361 6 H s 43 -1.260134 2 O s
91 1.083572 6 H s 81 0.941724 5 H s
Vector 16 Occ=0.000000D+00 E= 1.111999D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.718415 3 H s 72 -4.718334 4 H s
17 -3.475048 1 C pz 16 -2.650621 1 C py
61 1.186270 3 H s 71 -1.186244 4 H s
46 0.445424 2 O pz 45 0.339751 2 O py
13 -0.148977 1 C pz 12 -0.113632 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286918D-01
MO Center= -1.6D+00, 6.1D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.451537 1 C s 82 -4.490807 5 H s
62 -2.784314 3 H s 72 -2.784269 4 H s
43 -2.073212 2 O s 81 -1.369732 5 H s
15 -1.131305 1 C px 16 0.907318 1 C py
10 -0.718681 1 C s 17 -0.692066 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.751028D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.428515 1 C s 91 -2.075404 6 H s
39 1.515755 2 O s 81 1.474295 5 H s
10 -1.347287 1 C s 92 1.330462 6 H s
62 -0.874975 3 H s 72 -0.875451 4 H s
12 -0.626818 1 C py 82 -0.617802 5 H s
Vector 19 Occ=0.000000D+00 E= 1.890095D-01
MO Center= -5.7D-01, 3.6D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.764868 5 H s 10 -3.291112 1 C s
14 -2.662856 1 C s 43 1.599969 2 O s
61 1.590240 3 H s 71 1.590818 4 H s
62 -1.322135 3 H s 72 -1.322985 4 H s
81 -1.313549 5 H s 12 1.258117 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896217D-01
MO Center= -1.1D+00, -5.4D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.109132 3 H s 72 -3.108894 4 H s
61 -2.266969 3 H s 71 2.266503 4 H s
13 1.494779 1 C pz 12 1.140028 1 C py
17 -0.792407 1 C pz 16 -0.604323 1 C py
60 -0.457522 3 H s 70 0.457496 4 H s
Vector 21 Occ=0.000000D+00 E= 1.978061D-01
MO Center= 5.1D-01, 3.5D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.147606 1 C s 10 5.836464 1 C s
43 -3.297796 2 O s 82 2.358416 5 H s
62 -2.218478 3 H s 72 -2.218244 4 H s
44 2.058265 2 O px 81 -2.062128 5 H s
16 -1.795038 1 C py 6 -1.380704 1 C s
Vector 22 Occ=0.000000D+00 E= 2.186198D-01
MO Center= 5.3D-02, 1.1D-01, -8.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.127208 1 C s 43 -4.022479 2 O s
91 3.235449 6 H s 10 2.488185 1 C s
82 -2.275433 5 H s 61 -1.494381 3 H s
71 -1.494125 4 H s 81 -1.491468 5 H s
39 1.417241 2 O s 11 -1.388666 1 C px
Vector 23 Occ=0.000000D+00 E= 2.245505D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.276254 3 H s 72 -2.276426 4 H s
17 -1.778132 1 C pz 46 1.550200 2 O pz
16 -1.356532 1 C py 45 1.182622 2 O py
42 -0.454598 2 O pz 41 -0.346818 2 O py
61 -0.271264 3 H s 71 0.271841 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526853D-01
MO Center= 3.2D-01, -7.9D-02, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.185639 1 C s 91 -5.331197 6 H s
43 3.550654 2 O s 61 -2.797298 3 H s
71 -2.797471 4 H s 45 -2.777687 2 O py
10 2.626007 1 C s 46 2.119112 2 O pz
92 -1.503176 6 H s 62 -1.203378 3 H s
Vector 25 Occ=0.000000D+00 E= 2.773030D-01
MO Center= -1.9D-01, 8.4D-02, -6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.052869 1 C s 81 -3.136614 5 H s
61 -2.316864 3 H s 71 -2.316880 4 H s
15 -2.136348 1 C px 62 -2.120069 3 H s
72 -2.119963 4 H s 44 -2.029392 2 O px
92 1.750304 6 H s 43 1.415282 2 O s
Vector 26 Occ=0.000000D+00 E= 3.435055D-01
MO Center= 2.1D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.351097 1 C s 43 -12.050286 2 O s
10 7.854478 1 C s 82 -2.802702 5 H s
91 2.747673 6 H s 44 2.516875 2 O px
81 -1.995645 5 H s 11 1.902272 1 C px
39 1.619447 2 O s 62 -1.409063 3 H s
Vector 27 Occ=0.000000D+00 E= 4.272794D-01
MO Center= -6.6D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.142345 5 H s 16 -1.930205 1 C py
10 -1.868969 1 C s 82 1.562410 5 H s
17 1.472221 1 C pz 80 -1.281027 5 H s
14 1.267393 1 C s 61 -0.993524 3 H s
71 -0.993624 4 H s 92 -0.930491 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363027D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.833997 3 H s 71 1.833943 4 H s
17 1.704483 1 C pz 16 1.300057 1 C py
62 -1.254284 3 H s 72 1.254232 4 H s
60 1.081633 3 H s 70 -1.081602 4 H s
13 -0.586558 1 C pz 12 -0.447379 1 C py
Vector 29 Occ=0.000000D+00 E= 5.234535D-01
MO Center= 2.7D-01, -2.5D-01, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.482432 1 C s 91 -5.134660 6 H s
14 4.298758 1 C s 61 -2.151589 3 H s
71 -2.151462 4 H s 82 -1.842232 5 H s
81 1.699243 5 H s 12 -1.649298 1 C py
90 1.643617 6 H s 6 -1.575014 1 C s
Vector 30 Occ=0.000000D+00 E= 5.502964D-01
MO Center= -1.0D+00, 3.3D-02, -2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.527237 1 C s 6 -6.034331 1 C s
43 -4.882321 2 O s 24 -3.431644 1 C dxx
61 -3.337554 3 H s 71 -3.337608 4 H s
27 -3.088829 1 C dyy 29 -3.081682 1 C dzz
81 -2.803796 5 H s 14 2.713598 1 C s
Vector 31 Occ=0.000000D+00 E= 5.569786D-01
MO Center= -6.7D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.929135 1 C s 14 8.276303 1 C s
43 -6.896020 2 O s 11 4.446117 1 C px
39 -3.150110 2 O s 6 -2.500948 1 C s
44 2.463599 2 O px 91 1.563328 6 H s
29 -1.501174 1 C dzz 27 -1.471222 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.614828D-01
MO Center= -1.1D+00, -1.2D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.586452 3 H s 72 -2.587445 4 H s
13 2.098400 1 C pz 61 -1.916634 3 H s
71 1.915806 4 H s 12 1.600940 1 C py
17 -1.375644 1 C pz 16 -1.049398 1 C py
26 -0.783271 1 C dxz 60 -0.670672 3 H s
Vector 33 Occ=0.000000D+00 E= 5.885528D-01
MO Center= -2.7D-01, -2.2D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.929555 5 H s 91 -2.586118 6 H s
12 2.106773 1 C py 10 1.801833 1 C s
13 -1.606854 1 C pz 61 1.521549 3 H s
71 1.521676 4 H s 62 -1.330832 3 H s
72 -1.330922 4 H s 16 -1.314145 1 C py
Vector 34 Occ=0.000000D+00 E= 6.091381D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.728632 1 C pz 12 2.078133 1 C py
61 -1.916309 3 H s 71 1.919479 4 H s
62 1.320452 3 H s 72 -1.316791 4 H s
60 -1.123927 3 H s 70 1.122058 4 H s
77 0.594171 4 H py 68 0.588908 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.104750D-01
MO Center= -4.5D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.286870 1 C s 81 -3.354399 5 H s
10 3.296284 1 C s 12 1.777812 1 C py
62 -1.588791 3 H s 72 -1.591591 4 H s
61 -1.441341 3 H s 71 -1.437276 4 H s
91 -1.422612 6 H s 13 -1.351449 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.763992D-01
MO Center= -3.1D-01, 2.2D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.466614 1 C s 6 -3.919807 1 C s
43 -3.867801 2 O s 14 -3.427659 1 C s
11 2.372473 1 C px 29 -2.236795 1 C dzz
27 -2.213579 1 C dyy 39 -2.000926 2 O s
24 -1.799360 1 C dxx 44 1.683586 2 O px
Vector 37 Occ=0.000000D+00 E= 7.091514D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878729 6 H pz 97 0.670359 6 H py
62 -0.459901 3 H s 72 0.459994 4 H s
60 -0.432206 3 H s 70 0.432143 4 H s
17 0.379710 1 C pz 27 -0.370843 1 C dyy
29 0.370474 1 C dzz 46 -0.322642 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.250647D-01
MO Center= 3.7D-01, -1.6D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.115152 1 C s 43 -2.851415 2 O s
39 2.359629 2 O s 90 -1.902026 6 H s
6 -1.869920 1 C s 41 -1.632114 2 O py
91 1.639078 6 H s 45 1.467887 2 O py
80 1.362779 5 H s 42 1.245025 2 O pz
Vector 39 Occ=0.000000D+00 E= 8.699624D-01
MO Center= -1.0D+00, -2.0D-03, 1.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.776394 3 H py 78 0.723398 4 H pz
88 -0.551467 5 H pz 87 -0.420637 5 H py
77 -0.297784 4 H py 60 -0.100501 3 H s
70 0.100520 4 H s 68 -0.095958 3 H pz
27 -0.093216 1 C dyy 29 0.093254 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.675561D-01
MO Center= -7.6D-02, 5.3D-02, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.756707 2 O s 90 -2.835202 6 H s
41 -1.989566 2 O py 43 -1.676626 2 O s
42 1.517690 2 O pz 80 1.160936 5 H s
97 -1.090357 6 H py 28 1.035414 1 C dyz
98 0.831786 6 H pz 45 0.689684 2 O py
Vector 41 Occ=0.000000D+00 E= 1.017660D+00
MO Center= 8.2D-01, 4.8D-02, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.434622 1 C s 14 5.105221 1 C s
43 -4.452371 2 O s 40 3.291845 2 O px
11 2.766086 1 C px 61 -1.159226 3 H s
71 -1.159230 4 H s 81 -1.131759 5 H s
24 1.080248 1 C dxx 82 -0.998337 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029042D+00
MO Center= -6.8D-01, 5.6D-03, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.725158 1 C pz 12 1.316025 1 C py
60 -0.837743 3 H s 70 0.837788 4 H s
66 -0.671025 3 H px 76 0.671044 4 H px
88 -0.606916 5 H pz 87 -0.462965 5 H py
61 -0.460486 3 H s 71 0.460522 4 H s
Vector 43 Occ=0.000000D+00 E= 1.074578D+00
MO Center= 2.1D-01, 1.5D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.527112 2 O s 43 -6.195639 2 O s
14 4.238808 1 C s 35 -2.779511 2 O s
40 -1.800903 2 O px 91 1.677504 6 H s
53 -1.356507 2 O dxx 56 -1.327924 2 O dyy
58 -1.301060 2 O dzz 11 -1.282608 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095751D+00
MO Center= -1.5D-01, -3.0D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.919626 1 C dxz 60 1.475195 3 H s
70 -1.475190 4 H s 25 1.464225 1 C dxy
42 -1.116228 2 O pz 41 -0.851381 2 O py
27 0.786900 1 C dyy 29 -0.786968 1 C dzz
61 -0.744314 3 H s 71 0.744233 4 H s
Vector 45 Occ=0.000000D+00 E= 1.129517D+00
MO Center= -8.4D-01, 1.3D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.292125 1 C px 39 -2.196959 2 O s
86 -1.326104 5 H px 40 1.293400 2 O px
29 1.100779 1 C dzz 27 1.092521 1 C dyy
12 1.075950 1 C py 6 0.996243 1 C s
66 -0.889027 3 H px 76 -0.888852 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132807D+00
MO Center= 3.6D-01, 4.4D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.335970 2 O pz 13 1.238005 1 C pz
60 -1.197151 3 H s 70 1.197071 4 H s
62 1.190471 3 H s 72 -1.190275 4 H s
17 -1.175143 1 C pz 41 -1.018604 2 O py
12 0.943627 1 C py 16 -0.896176 1 C py
Vector 47 Occ=0.000000D+00 E= 1.163561D+00
MO Center= -3.0D-01, 1.5D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.950557 2 O s 80 -2.385904 5 H s
90 -2.292297 6 H s 41 -2.149868 2 O py
28 -2.062020 1 C dyz 12 1.801266 1 C py
43 1.653501 2 O s 42 1.639734 2 O pz
82 1.558860 5 H s 14 -1.464465 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209224D+00
MO Center= -5.4D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.715199 1 C s 43 -2.851933 2 O s
14 2.595571 1 C s 12 2.090169 1 C py
11 1.857129 1 C px 40 1.730010 2 O px
13 -1.594515 1 C pz 81 -1.474280 5 H s
39 -1.279194 2 O s 27 -1.252068 1 C dyy
Vector 49 Occ=0.000000D+00 E= 1.278063D+00
MO Center= -2.5D-01, -1.1D-01, 8.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.976035 1 C s 14 4.361775 1 C s
11 3.685449 1 C px 43 -3.553954 2 O s
39 -2.571202 2 O s 6 -2.224357 1 C s
27 -1.820593 1 C dyy 29 -1.808248 1 C dzz
44 1.396104 2 O px 80 1.361582 5 H s
Vector 50 Occ=0.000000D+00 E= 1.315414D+00
MO Center= -6.0D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.396515 1 C dxz 27 1.312101 1 C dyy
29 -1.312160 1 C dzz 13 1.273189 1 C pz
88 -1.261415 5 H pz 25 -1.065192 1 C dxy
12 0.971171 1 C py 87 -0.962193 5 H py
67 -0.787558 3 H py 78 -0.754822 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.355008D+00
MO Center= -2.6D-01, -7.4D-02, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.772818 6 H s 28 2.521108 1 C dyz
10 2.094638 1 C s 25 -2.004588 1 C dxy
26 1.529072 1 C dxz 43 1.514207 2 O s
39 -1.326251 2 O s 90 1.258168 6 H s
41 1.231699 2 O py 45 -1.230075 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417368D+00
MO Center= -3.1D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.880822 1 C s 39 2.791511 2 O s
80 2.667894 5 H s 6 -2.473972 1 C s
12 -2.285110 1 C py 27 -2.011441 1 C dyy
29 -2.008859 1 C dzz 61 -1.757691 3 H s
71 -1.757761 4 H s 13 1.742988 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443191D+00
MO Center= -8.9D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.538632 3 H s 70 3.538592 4 H s
13 3.251659 1 C pz 12 2.480325 1 C py
61 -2.179470 3 H s 71 2.179472 4 H s
68 2.050231 3 H pz 26 -1.957657 1 C dxz
77 1.940827 4 H py 9 1.741182 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470837D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.848759 1 C s 80 -3.265219 5 H s
28 -3.098210 1 C dyz 39 2.576909 2 O s
81 -2.133241 5 H s 14 1.967736 1 C s
29 -1.960893 1 C dzz 6 -1.908654 1 C s
12 1.870187 1 C py 60 1.832750 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516047D+00
MO Center= -3.5D-01, -1.9D-02, 1.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.846435 1 C s 6 -9.122378 1 C s
27 -6.813705 1 C dyy 29 -6.733460 1 C dzz
24 -6.158827 1 C dxx 43 -4.568029 2 O s
60 2.766148 3 H s 70 2.766168 4 H s
80 2.676112 5 H s 11 1.595253 1 C px
Vector 56 Occ=0.000000D+00 E= 1.543395D+00
MO Center= -9.4D-01, -5.3D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.119079 1 C s 10 3.026452 1 C s
60 -2.879129 3 H s 70 -2.879242 4 H s
11 -2.429930 1 C px 80 -2.143825 5 H s
14 2.120531 1 C s 29 2.060077 1 C dzz
61 -2.047609 3 H s 71 -2.047617 4 H s
Vector 57 Occ=0.000000D+00 E= 1.853169D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.978172 2 O dyy 58 -0.978174 2 O dzz
60 -0.958413 3 H s 70 0.958238 4 H s
27 -0.728924 1 C dyy 29 0.729055 1 C dzz
98 0.633358 6 H pz 13 0.613428 1 C pz
57 0.536100 2 O dyz 42 -0.497746 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.983156D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.116257 1 C dxy 39 1.653220 2 O s
26 -1.614045 1 C dxz 10 1.482784 1 C s
54 1.443377 2 O dxy 41 -1.397679 2 O py
90 -1.350747 6 H s 57 -1.183391 2 O dyz
55 -1.100848 2 O dxz 42 1.066090 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.013039D+00
MO Center= 2.6D-01, 6.2D-02, -4.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.456276 1 C dxz 25 1.873450 1 C dxy
55 1.720014 2 O dxz 54 1.311877 2 O dxy
42 -0.893731 2 O pz 41 -0.681640 2 O py
60 0.598635 3 H s 70 -0.598627 4 H s
77 -0.527326 4 H py 66 -0.514869 3 H px
Vector 60 Occ=0.000000D+00 E= 2.188288D+00
MO Center= 4.0D-01, -5.7D-02, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.022140 2 O s 40 -2.713701 2 O px
11 -1.778937 1 C px 6 -1.758182 1 C s
24 -1.678190 1 C dxx 10 -1.491302 1 C s
14 -1.496529 1 C s 58 -1.290362 2 O dzz
56 -1.198464 2 O dyy 35 -1.177434 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280457D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -7.525103 6 H s 39 7.407166 2 O s
41 -3.157387 2 O py 42 2.408594 2 O pz
97 -2.288557 6 H py 57 -2.177951 2 O dyz
98 1.745787 6 H pz 6 -1.631358 1 C s
10 1.619599 1 C s 43 -1.609091 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582507D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.639549 3 H s 70 -2.639730 4 H s
13 -1.261492 1 C pz 59 -1.113428 3 H s
69 1.113504 4 H s 12 -0.962422 1 C py
68 -0.861874 3 H pz 77 -0.824274 4 H py
9 -0.707000 1 C pz 17 0.648914 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.594460D+00
MO Center= 2.0D-01, -1.1D-02, 8.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.269819 5 H s 39 1.675293 2 O s
14 1.428321 1 C s 40 1.339443 2 O px
10 1.304052 1 C s 53 -1.184203 2 O dxx
57 -1.035347 2 O dyz 41 -0.981949 2 O py
11 0.944450 1 C px 90 -0.891066 6 H s
Vector 64 Occ=0.000000D+00 E= 2.774244D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.703930 5 H s 90 -2.492384 6 H s
10 -1.784189 1 C s 14 -1.525788 1 C s
43 1.503944 2 O s 6 -1.288837 1 C s
12 -1.292392 1 C py 79 -1.251767 5 H s
87 -1.049927 5 H py 13 0.985763 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.993598D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.770262 3 H s 70 -4.770316 4 H s
6 4.575238 1 C s 14 -3.862960 1 C s
39 -3.207838 2 O s 80 -2.954232 5 H s
24 2.514224 1 C dxx 29 2.428378 1 C dzz
27 2.378026 1 C dyy 43 1.600570 2 O s
Vector 66 Occ=0.000000D+00 E= 3.123568D+00
MO Center= 4.0D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.558509 2 O s 43 -3.731738 2 O s
80 3.001672 5 H s 14 2.471582 1 C s
56 -1.809585 2 O dyy 6 -1.711278 1 C s
58 -1.713535 2 O dzz 10 1.662640 1 C s
53 -1.391610 2 O dxx 91 1.333234 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165719D+00
MO Center= -7.7D-01, -1.1D-01, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.939506 3 H s 70 -1.939357 4 H s
13 -1.106842 1 C pz 26 0.896050 1 C dxz
12 -0.844197 1 C py 27 0.729730 1 C dyy
29 -0.729788 1 C dzz 20 -0.703553 1 C dxz
25 0.683430 1 C dxy 9 -0.652946 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.229044D+00
MO Center= -3.7D-01, 6.5D-02, -4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.690628 2 O s 10 1.901054 1 C s
43 -1.893695 2 O s 90 -1.296623 6 H s
14 1.260157 1 C s 28 -1.213748 1 C dyz
6 -1.155810 1 C s 60 0.959255 3 H s
70 0.959358 4 H s 29 -0.886306 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.302833D+00
MO Center= -6.9D-01, -4.6D-03, 3.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.323430 1 C dxz 20 -1.086589 1 C dxz
25 1.009393 1 C dxy 19 -0.828692 1 C dxy
27 -0.679872 1 C dyy 29 0.679669 1 C dzz
21 0.501353 1 C dyy 23 -0.501326 1 C dzz
28 -0.372736 1 C dyz 42 -0.353013 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.386695D+00
MO Center= -5.7D-01, 3.4D-02, -2.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.889630 2 O s 28 -1.695551 1 C dyz
90 -1.352318 6 H s 25 1.239185 1 C dxy
22 1.081404 1 C dyz 19 -0.986811 1 C dxy
26 -0.945192 1 C dxz 80 -0.885776 5 H s
41 -0.870731 2 O py 20 0.752702 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.449537D+00
MO Center= -5.2D-01, 5.6D-03, -4.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.643456 2 O s 10 -2.993320 1 C s
11 -2.480135 1 C px 7 -2.243142 1 C px
6 2.183615 1 C s 29 1.844783 1 C dzz
60 -1.827430 3 H s 70 -1.827449 4 H s
27 1.794243 1 C dyy 80 -1.775563 5 H s
Vector 72 Occ=0.000000D+00 E= 3.577555D+00
MO Center= -5.4D-01, -7.9D-03, 6.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.059903 5 H s 8 -2.602461 1 C py
28 2.110885 1 C dyz 60 -2.005909 3 H s
70 -2.004337 4 H s 9 1.986200 1 C pz
12 -1.627345 1 C py 13 1.242065 1 C pz
25 1.182784 1 C dxy 87 -1.111032 5 H py
Vector 73 Occ=0.000000D+00 E= 3.583103D+00
MO Center= -7.0D-01, -3.0D-02, 2.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.283835 3 H s 70 -3.284788 4 H s
9 -2.832740 1 C pz 8 -2.161752 1 C py
13 -2.021100 1 C pz 12 -1.542282 1 C py
68 -1.480848 3 H pz 77 -1.424377 4 H py
26 1.311707 1 C dxz 5 1.115648 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.654641D+00
MO Center= -2.9D-01, 4.5D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.376483 1 C px 39 -1.844382 2 O s
80 1.815353 5 H s 40 1.678574 2 O px
53 -1.052770 2 O dxx 11 1.022373 1 C px
90 0.901289 6 H s 3 -0.869898 1 C px
87 -0.838881 5 H py 14 -0.790698 1 C s
Vector 75 Occ=0.000000D+00 E= 3.807019D+00
MO Center= -5.1D-01, -2.7D-02, 2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577923 5 H pz 64 0.566501 3 H py
75 0.518419 4 H pz 95 -0.494149 6 H pz
67 -0.458762 3 H py 84 -0.440823 5 H py
78 -0.432687 4 H pz 94 -0.376947 6 H py
88 0.365877 5 H pz 60 0.325620 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830706D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808232 6 H pz 94 0.616558 6 H py
60 -0.523749 3 H s 70 0.523753 4 H s
64 0.477651 3 H py 98 -0.475716 6 H pz
75 0.457201 4 H pz 27 -0.427631 1 C dyy
29 0.427629 1 C dzz 13 0.392492 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.931470D+00
MO Center= -3.6D-01, 7.8D-02, -5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.052186 1 C py 86 -0.828866 5 H px
25 0.817419 1 C dxy 13 -0.802634 1 C pz
83 0.751245 5 H px 43 -0.731148 2 O s
28 -0.721070 1 C dyz 80 -0.654977 5 H s
26 -0.623692 1 C dxz 93 0.588516 6 H px
Vector 78 Occ=0.000000D+00 E= 3.954213D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747480 3 H px 73 -0.747561 4 H px
26 0.694177 1 C dxz 9 -0.601702 1 C pz
25 0.529686 1 C dxy 60 0.525187 3 H s
70 -0.525098 4 H s 20 -0.485698 1 C dxz
66 -0.484273 3 H px 76 0.484364 4 H px
Vector 79 Occ=0.000000D+00 E= 4.095712D+00
MO Center= -1.7D-01, -2.0D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.289862 5 H s 28 1.229453 1 C dyz
39 -1.132825 2 O s 8 -0.983282 1 C py
10 0.961119 1 C s 93 -0.801812 6 H px
9 0.750130 1 C pz 11 0.662798 1 C px
90 0.639596 6 H s 91 -0.556277 6 H s
Vector 80 Occ=0.000000D+00 E= 4.112154D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.749679 5 H pz 88 -0.728988 5 H pz
13 0.600507 1 C pz 84 0.571831 5 H py
87 -0.556061 5 H py 27 0.535998 1 C dyy
29 -0.536008 1 C dzz 20 0.476334 1 C dxz
67 -0.464702 3 H py 78 -0.463907 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.117844D+00
MO Center= -4.8D-01, -2.9D-01, 2.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.065568 1 C py 13 -0.813073 1 C pz
80 -0.769213 5 H s 75 -0.633871 4 H pz
64 0.622064 3 H py 67 -0.620345 3 H py
78 0.622064 4 H pz 93 0.620747 6 H px
19 0.535917 1 C dxy 43 -0.463120 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147097D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.436419 1 C s 11 1.420334 1 C px
14 0.836940 1 C s 28 -0.832780 1 C dyz
63 0.685984 3 H px 73 0.685996 4 H px
7 -0.661704 1 C px 66 -0.636302 3 H px
76 -0.636309 4 H px 86 -0.613770 5 H px
Vector 83 Occ=0.000000D+00 E= 4.264883D+00
MO Center= 5.8D-01, -2.3D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.561213 6 H s 39 -1.389368 2 O s
57 -0.879157 2 O dyz 94 -0.860430 6 H py
6 0.794194 1 C s 60 -0.780999 3 H s
70 -0.781014 4 H s 90 -0.771664 6 H s
95 0.656365 6 H pz 28 0.644043 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.417146D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.713693 1 C s 6 1.226825 1 C s
39 -1.099812 2 O s 29 1.059862 1 C dzz
40 1.062768 2 O px 27 1.027557 1 C dyy
81 -0.998688 5 H s 61 -0.806613 3 H s
71 -0.806614 4 H s 24 0.790745 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.046810D+00
MO Center= -8.9D-01, -2.2D-01, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.131190 1 C pz 8 0.862867 1 C py
65 0.839244 3 H pz 60 -0.818266 3 H s
70 0.818270 4 H s 74 0.776357 4 H py
20 -0.771065 1 C dxz 19 -0.588172 1 C dxy
21 -0.579901 1 C dyy 23 0.579911 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082062D+00
MO Center= 7.5D-01, 4.3D-02, -3.3D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.236299 2 O pz 34 -1.007989 2 O pz
37 0.943090 2 O py 42 -0.833299 2 O pz
33 -0.768927 2 O py 41 -0.635686 2 O py
62 0.393313 3 H s 72 -0.393333 4 H s
17 -0.338750 1 C pz 46 0.337236 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.088682D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.237451 1 C py 22 -1.196807 1 C dyz
80 -1.161726 5 H s 9 -0.943914 1 C pz
84 0.794438 5 H py 19 -0.694519 1 C dxy
85 -0.605979 5 H pz 60 0.546267 3 H s
70 0.546248 4 H s 81 0.542221 5 H s
Vector 88 Occ=0.000000D+00 E= 5.557323D+00
MO Center= 4.7D-01, -9.0D-04, 6.8D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.337678 1 C s 36 -1.236833 2 O px
7 -1.155742 1 C px 32 0.926363 2 O px
37 -0.882966 2 O py 90 -0.774199 6 H s
38 0.673572 2 O pz 24 -0.662260 1 C dxx
53 0.653342 2 O dxx 33 0.588595 2 O py
Vector 89 Occ=0.000000D+00 E= 6.032431D+00
MO Center= 7.0D-01, -8.2D-02, 6.3D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.718573 6 H s 37 1.314946 2 O py
57 1.141616 2 O dyz 36 -1.132032 2 O px
38 -1.003080 2 O pz 33 -0.768735 2 O py
32 0.727621 2 O px 54 0.716836 2 O dxy
56 -0.697203 2 O dyy 94 0.677545 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957420D+00
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.940890 2 O dyy 52 -0.940888 2 O dzz
56 -0.572855 2 O dyy 58 0.572851 2 O dzz
51 0.515650 2 O dyz 49 -0.320741 2 O dxz
57 -0.313947 2 O dyz 60 0.266073 3 H s
70 -0.266002 4 H s 27 0.245108 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045228D+00
MO Center= 7.4D-01, 5.1D-02, -3.9D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.562692 2 O dxz 48 1.192117 2 O dxy
55 -1.047016 2 O dxz 54 -0.798732 2 O dxy
26 -0.509757 1 C dxz 13 -0.390966 1 C pz
25 -0.388876 1 C dxy 42 0.340409 2 O pz
12 -0.298239 1 C py 60 0.277991 3 H s
Vector 92 Occ=0.000000D+00 E= 7.103055D+00
MO Center= 7.4D-01, 4.4D-02, -3.4D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.684902 2 O s 51 1.284594 2 O dyz
48 -1.197477 2 O dxy 90 -1.038001 6 H s
49 0.913545 2 O dxz 54 0.879579 2 O dxy
57 -0.868467 2 O dyz 41 -0.786395 2 O py
55 -0.671022 2 O dxz 10 0.616654 1 C s
Vector 93 Occ=0.000000D+00 E= 7.280393D+00
MO Center= 7.5D-01, 3.9D-02, -3.0D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.196570 2 O s 6 -1.453966 1 C s
40 -1.063939 2 O px 24 -0.972102 1 C dxx
47 -0.939296 2 O dxx 51 0.832122 2 O dyz
90 -0.832835 6 H s 58 -0.765273 2 O dzz
48 0.749521 2 O dxy 7 -0.723355 1 C px
Vector 94 Occ=0.000000D+00 E= 7.518305D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.912330 6 H s 40 -1.271501 2 O px
51 -1.223354 2 O dyz 57 1.120365 2 O dyz
41 0.978689 2 O py 6 -0.878192 1 C s
39 -0.825217 2 O s 48 -0.790745 2 O dxy
53 0.772131 2 O dxx 47 -0.750484 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839651D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.273004 1 C s 6 6.069931 1 C s
18 -3.205855 1 C dxx 21 -3.212495 1 C dyy
23 -3.213097 1 C dzz 27 -2.857225 1 C dyy
29 -2.861957 1 C dzz 24 -2.795912 1 C dxx
2 -1.825168 1 C s 43 -1.170130 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767447D+01
MO Center= 7.5D-01, 5.9D-02, -4.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.964875 2 O s 39 5.105169 2 O s
47 -3.303703 2 O dxx 50 -3.306592 2 O dyy
52 -3.313530 2 O dzz 53 -2.587399 2 O dxx
56 -2.538392 2 O dyy 58 -2.540900 2 O dzz
43 -2.222286 2 O s 31 -1.992658 2 O s
Vector 97 Occ=0.000000D+00 E= 3.521781D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.724662 1 C s 6 5.348186 1 C s
2 -4.513480 1 C s 27 -3.000933 1 C dyy
29 -2.998362 1 C dzz 24 -2.921978 1 C dxx
21 -2.754356 1 C dyy 23 -2.755666 1 C dzz
18 -2.732447 1 C dxx 1 2.541651 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676571D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.471989 2 O s 39 4.905381 2 O s
31 -4.297920 2 O s 30 2.704596 2 O s
43 -2.349640 2 O s 52 -2.308250 2 O dzz
47 -2.295906 2 O dxx 50 -2.303572 2 O dyy
53 -2.303649 2 O dxx 56 -2.238737 2 O dyy
center of mass
--------------
x = 0.11802202 y = 0.03274707 z = -0.02498190
moments of inertia (a.u.)
------------------
14.093243174840 1.502026427964 -1.145203843075
1.502026427964 73.137205607212 1.278431201381
-1.145203843075 1.278431201381 73.837881278721
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.372916 -0.173048 -0.173048 -0.026820
1 0 1 0 -0.446663 -0.227706 -0.227706 0.008749
1 0 0 1 0.340738 0.173705 0.173705 -0.006672
2 2 0 0 -9.929975 -25.587871 -25.587871 41.245767
2 1 1 0 -1.290267 0.391588 0.391588 -2.073443
2 1 0 1 0.984255 -0.298549 -0.298549 1.581352
2 0 2 0 -9.364661 -8.326778 -8.326778 7.288894
2 0 1 1 -0.709346 0.260264 0.260264 -1.229874
2 0 0 2 -9.753452 -8.184135 -8.184135 6.614818
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.252102 0.048092 -0.036674 -0.002575 -0.000332 0.000254
2 O 1.419593 0.095011 -0.072492 0.001497 -0.000427 0.000326
3 H -2.006558 0.328553 1.868305 0.000567 -0.000085 -0.000161
4 H -2.006586 -1.714970 -0.810741 0.000567 0.000133 0.000124
5 H -1.885238 1.603945 -1.223441 0.000738 -0.000060 0.000046
6 H 2.027427 -1.257415 0.959185 -0.000795 0.000772 -0.000589
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.36 |
----------------------------------------
| WALL | 0.01 | 0.40 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -115.63202290 -9.4D-05 0.00118 0.00044 0.00770 0.02430 18.2
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 1.41415 0.00071
2 Stretch 1 3 1.09436 -0.00037
3 Stretch 1 4 1.09436 -0.00037
4 Stretch 1 5 1.08835 -0.00030
5 Stretch 2 6 0.95588 -0.00118
6 Bend 1 2 6 108.39807 -0.00040
7 Bend 2 1 3 112.00530 -0.00022
8 Bend 2 1 4 112.00525 -0.00022
9 Bend 2 1 5 106.66357 -0.00041
10 Bend 3 1 4 109.10539 0.00025
11 Bend 3 1 5 108.45937 0.00032
12 Bend 4 1 5 108.45938 0.00032
13 Torsion 3 1 2 6 61.47904 -0.00000
14 Torsion 4 1 2 6 -61.48329 0.00000
15 Torsion 5 1 2 6 179.99788 -0.00000
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=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 19.6
Time prior to 1st pass: 19.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320305037 -1.56D+02 4.51D-05 3.23D-05 20.2
d= 0,ls=0.0,diis 2 -115.6320343082 -3.80D-06 1.44D-05 2.68D-06 20.6
d= 0,ls=0.0,diis 3 -115.6320342435 6.47D-08 7.23D-06 3.91D-06 21.1
Total DFT energy = -115.632034243481
One electron energy = -237.219929828334
Coulomb energy = 96.519911417050
Exchange-Corr. energy = -15.379509762483
Nuclear repulsion energy = 40.447493930286
Numeric. integr. density = 18.000001917763
Total iterative time = 1.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920999D+01
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464676 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026206D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056507 1 C s 6 0.025035 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054340D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520012 2 O s 39 0.296268 2 O s
31 -0.172988 2 O s 6 0.137977 1 C s
30 -0.112259 2 O s 89 0.092150 6 H s
7 0.070143 1 C px 90 0.067210 6 H s
2 -0.059201 1 C s 36 -0.049616 2 O px
Vector 4 Occ=2.000000D+00 E=-7.059902D-01
MO Center= -4.3D-01, 8.5D-03, -6.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423391 1 C s 35 -0.157757 2 O s
2 -0.149582 1 C s 10 0.137646 1 C s
36 -0.130220 2 O px 39 -0.112592 2 O s
80 0.103564 5 H s 60 0.102723 3 H s
70 0.102723 4 H s 1 -0.099218 1 C s
Vector 5 Occ=2.000000D+00 E=-5.287619D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190560 6 H s 37 0.186963 2 O py
36 -0.172713 2 O px 7 0.162050 1 C px
39 0.144564 2 O s 38 -0.142621 2 O pz
89 -0.129814 6 H s 33 0.128155 2 O py
32 -0.114130 2 O px 35 0.113532 2 O s
Vector 6 Occ=2.000000D+00 E=-4.566385D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217551 1 C pz 60 0.179494 3 H s
70 -0.179500 4 H s 8 0.165955 1 C py
38 0.153726 2 O pz 5 0.148326 1 C pz
42 0.126498 2 O pz 59 0.119722 3 H s
69 -0.119727 4 H s 37 0.117267 2 O py
Vector 7 Occ=2.000000D+00 E=-4.440244D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249026 2 O px 80 0.207699 5 H s
40 0.190283 2 O px 7 -0.174224 1 C px
32 0.165034 2 O px 8 0.160856 1 C py
79 0.139430 5 H s 9 -0.122703 1 C pz
39 0.117185 2 O s 3 -0.113750 1 C px
Vector 8 Occ=2.000000D+00 E=-3.535423D-01
MO Center= 7.0D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230257 2 O s 37 0.210433 2 O py
80 -0.180205 5 H s 38 -0.160528 2 O pz
41 0.159504 2 O py 90 -0.154664 6 H s
35 0.149628 2 O s 8 -0.147349 1 C py
36 0.146139 2 O px 33 0.144001 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924326D-01
MO Center= 3.1D-01, -3.7D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314764 2 O pz 42 0.291092 2 O pz
37 0.240114 2 O py 41 0.222056 2 O py
34 0.211565 2 O pz 33 0.161390 2 O py
60 -0.140711 3 H s 70 0.140717 4 H s
61 -0.104348 3 H s 71 0.104355 4 H s
Vector 10 Occ=0.000000D+00 E=-1.634603D-03
MO Center= 7.7D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.311337 1 C s 62 -1.074480 3 H s
72 -1.074442 4 H s 92 -0.872389 6 H s
82 -0.812053 5 H s 10 0.549204 1 C s
91 -0.361943 6 H s 81 -0.352366 5 H s
61 -0.287543 3 H s 71 -0.287540 4 H s
Vector 11 Occ=0.000000D+00 E= 2.113897D-02
MO Center= -8.7D-01, -9.2D-02, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.855346 1 C s 82 -1.380628 5 H s
43 -1.106329 2 O s 92 1.096010 6 H s
62 -1.057939 3 H s 72 -1.057986 4 H s
91 0.326035 6 H s 10 0.244095 1 C s
11 0.174638 1 C px 6 0.159899 1 C s
Vector 12 Occ=0.000000D+00 E= 4.191034D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.417340 3 H s 72 -3.417303 4 H s
17 -0.941455 1 C pz 16 -0.718105 1 C py
61 -0.141169 3 H s 71 0.141168 4 H s
46 0.096497 2 O pz 9 -0.073987 1 C pz
45 0.073600 2 O py 5 -0.059811 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.698936D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.558469 5 H s 62 -1.639441 3 H s
72 -1.639520 4 H s 16 -0.682449 1 C py
17 0.520537 1 C pz 15 0.424761 1 C px
43 -0.293493 2 O s 10 0.282669 1 C s
91 -0.263367 6 H s 81 -0.200624 5 H s
Vector 14 Occ=0.000000D+00 E= 8.013235D-02
MO Center= 2.4D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.933410 6 H s 15 -2.526973 1 C px
14 -2.008480 1 C s 43 1.916334 2 O s
62 -1.464718 3 H s 72 -1.464644 4 H s
82 1.268864 5 H s 10 -0.713329 1 C s
44 -0.642799 2 O px 16 -0.286455 1 C py
Vector 15 Occ=0.000000D+00 E= 9.407123D-02
MO Center= -1.2D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.389174 5 H s 16 -3.152756 1 C py
14 2.931170 1 C s 62 -2.775001 3 H s
72 -2.775100 4 H s 17 2.404812 1 C pz
92 -1.397273 6 H s 43 -1.272740 2 O s
91 1.091620 6 H s 81 0.937004 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112465D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.717883 3 H s 72 -4.717808 4 H s
17 -3.473461 1 C pz 16 -2.649413 1 C py
61 1.183007 3 H s 71 -1.182984 4 H s
46 0.445970 2 O pz 45 0.340168 2 O py
13 -0.147146 1 C pz 12 -0.112236 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286704D-01
MO Center= -1.6D+00, 6.2D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.453751 1 C s 82 -4.495083 5 H s
62 -2.783584 3 H s 72 -2.783536 4 H s
43 -2.073332 2 O s 81 -1.373825 5 H s
15 -1.150801 1 C px 16 0.910105 1 C py
10 -0.701017 1 C s 17 -0.694190 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.746721D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.429392 1 C s 91 -2.086105 6 H s
39 1.492971 2 O s 81 1.493970 5 H s
10 -1.358603 1 C s 92 1.333725 6 H s
62 -0.870203 3 H s 72 -0.870661 4 H s
82 -0.639780 5 H s 12 -0.634002 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890879D-01
MO Center= -5.5D-01, 3.5D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.741494 5 H s 10 -3.381824 1 C s
14 -2.724629 1 C s 43 1.653738 2 O s
61 1.606759 3 H s 71 1.607479 4 H s
62 -1.311951 3 H s 72 -1.312991 4 H s
81 -1.277487 5 H s 12 1.252141 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896001D-01
MO Center= -1.1D+00, -5.4D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.096975 3 H s 72 -3.096660 4 H s
61 -2.265888 3 H s 71 2.265315 4 H s
13 1.494012 1 C pz 12 1.139381 1 C py
17 -0.783589 1 C pz 16 -0.597561 1 C py
60 -0.457300 3 H s 70 0.457259 4 H s
Vector 21 Occ=0.000000D+00 E= 1.979586D-01
MO Center= 4.9D-01, 3.5D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.109078 1 C s 10 5.798973 1 C s
43 -3.278710 2 O s 82 2.414959 5 H s
62 -2.244427 3 H s 72 -2.244190 4 H s
44 2.058062 2 O px 81 -2.054305 5 H s
16 -1.816073 1 C py 17 1.385373 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.193106D-01
MO Center= 5.7D-02, 1.2D-01, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.171337 1 C s 43 -4.060965 2 O s
91 3.244174 6 H s 10 2.474331 1 C s
82 -2.244220 5 H s 81 -1.514926 5 H s
61 -1.485832 3 H s 71 -1.485578 4 H s
39 1.451729 2 O s 11 -1.397615 1 C px
Vector 23 Occ=0.000000D+00 E= 2.246870D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.290725 3 H s 72 -2.290908 4 H s
17 -1.786675 1 C pz 46 1.552667 2 O pz
16 -1.363061 1 C py 45 1.184475 2 O py
42 -0.454898 2 O pz 41 -0.347046 2 O py
61 -0.272220 3 H s 71 0.272814 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526639D-01
MO Center= 3.1D-01, -8.0D-02, 6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.212576 1 C s 91 -5.290016 6 H s
43 3.521867 2 O s 61 -2.801485 3 H s
71 -2.801652 4 H s 45 -2.768036 2 O py
10 2.639596 1 C s 46 2.111740 2 O pz
92 -1.498360 6 H s 62 -1.200935 3 H s
Vector 25 Occ=0.000000D+00 E= 2.772512D-01
MO Center= -2.0D-01, 8.5D-02, -6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.010435 1 C s 81 -3.127006 5 H s
61 -2.310010 3 H s 71 -2.310025 4 H s
15 -2.162136 1 C px 62 -2.117530 3 H s
72 -2.117424 4 H s 44 -2.027864 2 O px
92 1.756218 6 H s 43 1.461511 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437274D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.387818 1 C s 43 -12.037398 2 O s
10 7.880318 1 C s 82 -2.804278 5 H s
91 2.718493 6 H s 44 2.518989 2 O px
81 -1.999290 5 H s 11 1.913265 1 C px
39 1.601954 2 O s 62 -1.421479 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274156D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.147656 5 H s 16 -1.928004 1 C py
10 -1.868511 1 C s 82 1.555275 5 H s
17 1.470546 1 C pz 14 1.273628 1 C s
80 -1.276572 5 H s 61 -1.000286 3 H s
71 -1.000379 4 H s 92 -0.930208 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363489D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.836548 3 H s 71 1.836496 4 H s
17 1.699967 1 C pz 16 1.296618 1 C py
62 -1.245736 3 H s 72 1.245688 4 H s
60 1.079986 3 H s 70 -1.079958 4 H s
13 -0.583116 1 C pz 12 -0.444757 1 C py
Vector 29 Occ=0.000000D+00 E= 5.226789D-01
MO Center= 2.9D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.385869 1 C s 91 -5.149757 6 H s
14 4.221349 1 C s 61 -2.122148 3 H s
71 -2.122027 4 H s 82 -1.827324 5 H s
81 1.705869 5 H s 90 1.648422 6 H s
12 -1.639520 1 C py 6 -1.546003 1 C s
Vector 30 Occ=0.000000D+00 E= 5.505838D-01
MO Center= -1.0D+00, 2.8D-02, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.519260 1 C s 6 -6.027709 1 C s
43 -4.874156 2 O s 24 -3.432690 1 C dxx
61 -3.354924 3 H s 71 -3.354973 4 H s
27 -3.084789 1 C dyy 29 -3.075583 1 C dzz
81 -2.801471 5 H s 14 2.752226 1 C s
Vector 31 Occ=0.000000D+00 E= 5.572531D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.047277 1 C s 14 8.276261 1 C s
43 -6.923822 2 O s 11 4.453644 1 C px
39 -3.160747 2 O s 6 -2.538805 1 C s
44 2.481093 2 O px 91 1.559009 6 H s
29 -1.520383 1 C dzz 27 -1.494145 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613819D-01
MO Center= -1.1D+00, -1.2D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.583359 3 H s 72 -2.584389 4 H s
13 2.092739 1 C pz 61 -1.912630 3 H s
71 1.911749 4 H s 12 1.596603 1 C py
17 -1.373949 1 C pz 16 -1.048098 1 C py
26 -0.785211 1 C dxz 60 -0.667317 3 H s
Vector 33 Occ=0.000000D+00 E= 5.885408D-01
MO Center= -2.7D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.929512 5 H s 91 -2.557275 6 H s
12 2.125911 1 C py 10 1.955108 1 C s
13 -1.621460 1 C pz 61 1.484439 3 H s
71 1.484561 4 H s 62 -1.357390 3 H s
72 -1.357474 4 H s 16 -1.322196 1 C py
Vector 34 Occ=0.000000D+00 E= 6.089763D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.733752 1 C pz 12 2.083011 1 C py
61 -1.917474 3 H s 71 1.919695 4 H s
62 1.321028 3 H s 72 -1.318460 4 H s
60 -1.126892 3 H s 70 1.125575 4 H s
77 0.595619 4 H py 68 0.590133 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.108452D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.294182 1 C s 81 -3.338324 5 H s
10 3.301289 1 C s 12 1.762660 1 C py
62 -1.578450 3 H s 72 -1.580365 4 H s
61 -1.450177 3 H s 71 -1.447399 4 H s
91 -1.406134 6 H s 13 -1.341337 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.760378D-01
MO Center= -3.1D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.438467 1 C s 6 -3.911098 1 C s
43 -3.851998 2 O s 14 -3.469739 1 C s
11 2.360059 1 C px 29 -2.232711 1 C dzz
27 -2.208497 1 C dyy 39 -1.980639 2 O s
24 -1.798849 1 C dxx 44 1.686381 2 O px
Vector 37 Occ=0.000000D+00 E= 7.086879D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878402 6 H pz 97 0.670108 6 H py
62 -0.464113 3 H s 72 0.464204 4 H s
60 -0.432054 3 H s 70 0.431994 4 H s
17 0.383306 1 C pz 27 -0.371816 1 C dyy
29 0.371457 1 C dzz 46 -0.326084 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.244069D-01
MO Center= 3.7D-01, -1.6D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.137550 1 C s 43 -2.850063 2 O s
39 2.335924 2 O s 6 -1.881340 1 C s
90 -1.883762 6 H s 91 1.637507 6 H s
41 -1.620404 2 O py 45 1.464791 2 O py
80 1.373967 5 H s 42 1.236090 2 O pz
Vector 39 Occ=0.000000D+00 E= 8.704244D-01
MO Center= -1.0D+00, -2.1D-03, 1.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777049 3 H py 78 0.724034 4 H pz
88 -0.551418 5 H pz 87 -0.420600 5 H py
77 -0.297943 4 H py 60 -0.099122 3 H s
70 0.099141 4 H s 68 -0.095943 3 H pz
27 -0.092840 1 C dyy 29 0.092877 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676791D-01
MO Center= -7.3D-02, 5.2D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.788517 2 O s 90 -2.826200 6 H s
41 -1.988587 2 O py 43 -1.687213 2 O s
42 1.516941 2 O pz 80 1.167963 5 H s
97 -1.089256 6 H py 28 1.048003 1 C dyz
98 0.830943 6 H pz 45 0.692312 2 O py
Vector 41 Occ=0.000000D+00 E= 1.017169D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.446433 1 C s 14 5.087668 1 C s
43 -4.444971 2 O s 40 3.301576 2 O px
11 2.770668 1 C px 61 -1.156158 3 H s
71 -1.156161 4 H s 81 -1.122875 5 H s
24 1.084340 1 C dxx 82 -1.001989 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029205D+00
MO Center= -6.8D-01, 5.6D-03, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.719641 1 C pz 12 1.311815 1 C py
60 -0.828906 3 H s 70 0.828952 4 H s
66 -0.673957 3 H px 76 0.673976 4 H px
88 -0.607639 5 H pz 61 -0.464428 3 H s
71 0.464460 4 H s 87 -0.463516 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074531D+00
MO Center= 2.2D-01, 1.5D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.497448 2 O s 43 -6.200084 2 O s
14 4.271624 1 C s 35 -2.773716 2 O s
40 -1.782666 2 O px 91 1.664709 6 H s
53 -1.354049 2 O dxx 56 -1.324936 2 O dyy
58 -1.298155 2 O dzz 11 -1.254866 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095452D+00
MO Center= -1.5D-01, -3.0D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.913524 1 C dxz 60 1.480454 3 H s
70 -1.480451 4 H s 25 1.459571 1 C dxy
42 -1.113421 2 O pz 41 -0.849242 2 O py
27 0.792745 1 C dyy 29 -0.792810 1 C dzz
61 -0.746719 3 H s 71 0.746641 4 H s
Vector 45 Occ=0.000000D+00 E= 1.131249D+00
MO Center= -8.3D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.376855 1 C px 39 -2.346189 2 O s
40 1.353753 2 O px 86 -1.333978 5 H px
29 1.085399 1 C dzz 12 1.069265 1 C py
27 1.066798 1 C dyy 6 0.989771 1 C s
66 -0.886718 3 H px 76 -0.886258 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132597D+00
MO Center= 3.6D-01, 4.3D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.339714 2 O pz 13 1.227207 1 C pz
62 1.190535 3 H s 72 -1.190047 4 H s
60 -1.181220 3 H s 70 1.181365 4 H s
17 -1.174344 1 C pz 41 -1.021190 2 O py
12 0.934599 1 C py 16 -0.895514 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164050D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.938452 2 O s 80 -2.380968 5 H s
90 -2.291109 6 H s 41 -2.150668 2 O py
28 -2.052955 1 C dyz 12 1.797914 1 C py
43 1.669781 2 O s 42 1.640351 2 O pz
82 1.558372 5 H s 14 -1.475794 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209643D+00
MO Center= -5.4D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.717514 1 C s 43 -2.831496 2 O s
14 2.579675 1 C s 12 2.088274 1 C py
11 1.812146 1 C px 40 1.721795 2 O px
13 -1.593063 1 C pz 81 -1.462261 5 H s
27 -1.256840 1 C dyy 39 -1.247267 2 O s
Vector 49 Occ=0.000000D+00 E= 1.277166D+00
MO Center= -2.4D-01, -1.1D-01, 8.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.921273 1 C s 14 4.333302 1 C s
11 3.694628 1 C px 43 -3.561238 2 O s
39 -2.584061 2 O s 6 -2.205977 1 C s
27 -1.810197 1 C dyy 29 -1.800479 1 C dzz
44 1.392442 2 O px 80 1.363710 5 H s
Vector 50 Occ=0.000000D+00 E= 1.314374D+00
MO Center= -6.0D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.403863 1 C dxz 27 1.297361 1 C dyy
29 -1.297417 1 C dzz 13 1.281277 1 C pz
88 -1.256813 5 H pz 25 -1.070799 1 C dxy
12 0.977340 1 C py 87 -0.958682 5 H py
67 -0.784775 3 H py 78 -0.753243 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.354058D+00
MO Center= -2.5D-01, -7.5D-02, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.780330 6 H s 28 -2.494035 1 C dyz
10 -2.178783 1 C s 25 2.000536 1 C dxy
26 -1.525981 1 C dxz 43 -1.482647 2 O s
39 1.327695 2 O s 90 -1.269222 6 H s
41 -1.243351 2 O py 45 1.234414 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417081D+00
MO Center= -3.1D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.883265 1 C s 39 2.810657 2 O s
80 2.657943 5 H s 6 -2.475169 1 C s
12 -2.274780 1 C py 27 -2.007997 1 C dyy
29 -2.012926 1 C dzz 61 -1.748454 3 H s
71 -1.748520 4 H s 13 1.735113 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443251D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.539680 3 H s 70 3.539638 4 H s
13 3.254636 1 C pz 12 2.482596 1 C py
61 -2.178197 3 H s 71 2.178200 4 H s
68 2.048108 3 H pz 26 -1.977282 1 C dxz
77 1.939239 4 H py 9 1.737865 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470502D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.710284 1 C s 80 -3.282751 5 H s
28 -3.103755 1 C dyz 39 2.564930 2 O s
81 -2.134772 5 H s 14 1.972604 1 C s
29 -1.922205 1 C dzz 12 1.881425 1 C py
6 -1.861516 1 C s 60 1.828688 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516158D+00
MO Center= -3.5D-01, -1.4D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.879572 1 C s 6 -9.149552 1 C s
27 -6.823187 1 C dyy 29 -6.749992 1 C dzz
24 -6.186644 1 C dxx 43 -4.596794 2 O s
60 2.785177 3 H s 70 2.785198 4 H s
80 2.662549 5 H s 11 1.608069 1 C px
Vector 56 Occ=0.000000D+00 E= 1.542268D+00
MO Center= -9.4D-01, -5.3D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.039141 1 C s 10 3.196534 1 C s
60 -2.852232 3 H s 70 -2.852346 4 H s
11 -2.419737 1 C px 14 2.142688 1 C s
80 -2.130480 5 H s 61 -2.062042 3 H s
71 -2.062053 4 H s 29 2.001601 1 C dzz
Vector 57 Occ=0.000000D+00 E= 1.853027D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.977775 2 O dyy 58 -0.977776 2 O dzz
60 -0.958940 3 H s 70 0.958770 4 H s
27 -0.730858 1 C dyy 29 0.730984 1 C dzz
98 0.631522 6 H pz 13 0.616144 1 C pz
57 0.535884 2 O dyz 42 -0.495739 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.984881D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.135297 1 C dxy 39 1.693864 2 O s
26 -1.628582 1 C dxz 10 1.467205 1 C s
54 1.439696 2 O dxy 41 -1.412921 2 O py
90 -1.365366 6 H s 57 -1.194326 2 O dyz
55 -1.098051 2 O dxz 42 1.077722 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.015093D+00
MO Center= 2.6D-01, 6.2D-02, -4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.470288 1 C dxz 25 1.884150 1 C dxy
55 1.722502 2 O dxz 54 1.313785 2 O dxy
42 -0.897238 2 O pz 41 -0.684323 2 O py
60 0.614522 3 H s 70 -0.614514 4 H s
77 -0.531810 4 H py 68 -0.516512 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.190460D+00
MO Center= 4.0D-01, -5.9D-02, 4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.994785 2 O s 40 -2.723468 2 O px
11 -1.781560 1 C px 6 -1.754229 1 C s
24 -1.674360 1 C dxx 10 -1.489672 1 C s
14 -1.493525 1 C s 58 -1.290597 2 O dzz
56 -1.203552 2 O dyy 35 -1.174860 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280546D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -7.488895 6 H s 39 7.417992 2 O s
41 -3.143960 2 O py 42 2.398347 2 O pz
97 -2.280583 6 H py 57 -2.173980 2 O dyz
98 1.739701 6 H pz 6 -1.644305 1 C s
10 1.628909 1 C s 43 -1.607016 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582757D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.639090 3 H s 70 -2.639294 4 H s
13 -1.256884 1 C pz 59 -1.113859 3 H s
69 1.113945 4 H s 12 -0.958926 1 C py
68 -0.860133 3 H pz 77 -0.821745 4 H py
9 -0.705718 1 C pz 17 0.648711 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593752D+00
MO Center= 1.9D-01, -1.1D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.270088 5 H s 39 1.645624 2 O s
14 1.422469 1 C s 40 1.349974 2 O px
10 1.315113 1 C s 53 -1.182395 2 O dxx
57 -1.031745 2 O dyz 41 -0.974411 2 O py
11 0.949808 1 C px 90 -0.883005 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773826D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.709140 5 H s 90 -2.485402 6 H s
10 -1.797628 1 C s 14 -1.513405 1 C s
43 1.494913 2 O s 6 -1.285129 1 C s
12 -1.290933 1 C py 79 -1.252953 5 H s
87 -1.049222 5 H py 13 0.984652 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.992419D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.763182 3 H s 70 -4.763234 4 H s
6 4.566063 1 C s 14 -3.876623 1 C s
39 -3.221682 2 O s 80 -2.952459 5 H s
24 2.518887 1 C dxx 29 2.420011 1 C dzz
27 2.369036 1 C dyy 43 1.606631 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122588D+00
MO Center= 4.6D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.584442 2 O s 43 -3.754108 2 O s
80 2.984912 5 H s 14 2.480575 1 C s
56 -1.817270 2 O dyy 58 -1.722220 2 O dzz
6 -1.709292 1 C s 10 1.678018 1 C s
53 -1.401538 2 O dxx 91 1.337724 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165413D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.926740 3 H s 70 -1.926597 4 H s
13 -1.100050 1 C pz 26 0.890170 1 C dxz
12 -0.839019 1 C py 27 0.727629 1 C dyy
29 -0.727686 1 C dzz 20 -0.699497 1 C dxz
25 0.678947 1 C dxy 9 -0.642467 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228700D+00
MO Center= -3.7D-01, 6.6D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.672352 2 O s 10 1.894900 1 C s
43 -1.880323 2 O s 90 -1.288057 6 H s
14 1.252694 1 C s 28 -1.208914 1 C dyz
6 -1.144872 1 C s 60 0.950758 3 H s
70 0.950864 4 H s 29 -0.879414 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303398D+00
MO Center= -6.8D-01, -3.7D-03, 2.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326210 1 C dxz 20 -1.090037 1 C dxz
25 1.011518 1 C dxy 19 -0.831327 1 C dxy
27 -0.679135 1 C dyy 29 0.678940 1 C dzz
21 0.499559 1 C dyy 23 -0.499533 1 C dzz
28 -0.372329 1 C dyz 42 -0.354862 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387082D+00
MO Center= -5.7D-01, 3.3D-02, -2.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.844912 2 O s 28 -1.695970 1 C dyz
90 -1.359999 6 H s 25 1.242138 1 C dxy
22 1.082326 1 C dyz 19 -0.990658 1 C dxy
26 -0.947446 1 C dxz 41 -0.877953 2 O py
80 -0.876447 5 H s 20 0.755637 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.450860D+00
MO Center= -5.2D-01, 6.4D-03, -4.8D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.651109 2 O s 10 -2.998226 1 C s
11 -2.493924 1 C px 7 -2.246580 1 C px
6 2.179846 1 C s 29 1.843871 1 C dzz
60 -1.826725 3 H s 70 -1.826747 4 H s
27 1.795210 1 C dyy 80 -1.772975 5 H s
Vector 72 Occ=0.000000D+00 E= 3.576391D+00
MO Center= -5.4D-01, -8.4D-03, 6.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.063118 5 H s 8 -2.600873 1 C py
28 2.100565 1 C dyz 60 -2.007215 3 H s
70 -2.005654 4 H s 9 1.984981 1 C pz
12 -1.627893 1 C py 13 1.242478 1 C pz
25 1.204109 1 C dxy 87 -1.107041 5 H py
Vector 73 Occ=0.000000D+00 E= 3.582272D+00
MO Center= -7.0D-01, -2.9D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.287672 3 H s 70 -3.288616 4 H s
9 -2.832119 1 C pz 8 -2.161272 1 C py
13 -2.022947 1 C pz 12 -1.543688 1 C py
68 -1.478336 3 H pz 77 -1.422345 4 H py
26 1.335419 1 C dxz 5 1.115782 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.655892D+00
MO Center= -2.9D-01, 4.5D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.382701 1 C px 39 -1.856554 2 O s
80 1.835246 5 H s 40 1.676260 2 O px
53 -1.050522 2 O dxx 11 1.025192 1 C px
90 0.903286 6 H s 3 -0.870708 1 C px
87 -0.843086 5 H py 14 -0.792884 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806905D+00
MO Center= -5.0D-01, -3.1D-02, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.576336 5 H pz 64 0.562522 3 H py
75 0.514576 4 H pz 95 -0.501365 6 H pz
67 -0.456171 3 H py 84 -0.439612 5 H py
78 -0.430324 4 H pz 94 -0.382452 6 H py
88 0.364609 5 H pz 60 0.329358 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830763D+00
MO Center= 3.2D-01, -4.8D-01, 3.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.804837 6 H pz 94 0.613968 6 H py
60 -0.523130 3 H s 70 0.523134 4 H s
64 0.482195 3 H py 98 -0.474185 6 H pz
75 0.461154 4 H pz 27 -0.423848 1 C dyy
29 0.423845 1 C dzz 13 0.390344 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.931973D+00
MO Center= -3.6D-01, 8.2D-02, -6.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.038733 1 C py 86 -0.828125 5 H px
25 0.818520 1 C dxy 13 -0.792373 1 C pz
83 0.752695 5 H px 43 -0.740285 2 O s
28 -0.714649 1 C dyz 80 -0.632650 5 H s
26 -0.624535 1 C dxz 93 0.583374 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953657D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747533 3 H px 73 -0.747616 4 H px
26 0.696490 1 C dxz 9 -0.601317 1 C pz
25 0.531454 1 C dxy 60 0.525446 3 H s
70 -0.525354 4 H s 20 -0.485677 1 C dxz
66 -0.483559 3 H px 76 0.483652 4 H px
Vector 79 Occ=0.000000D+00 E= 4.094093D+00
MO Center= -1.2D-01, -2.0D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.316950 5 H s 28 1.217121 1 C dyz
39 -1.138504 2 O s 8 -0.990407 1 C py
10 0.938882 1 C s 93 -0.824803 6 H px
9 0.755560 1 C pz 90 0.661889 6 H s
11 0.638593 1 C px 91 -0.562519 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111597D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750133 5 H pz 88 -0.728147 5 H pz
13 0.597444 1 C pz 84 0.572178 5 H py
87 -0.555422 5 H py 27 0.534638 1 C dyy
29 -0.534650 1 C dzz 20 0.472961 1 C dxz
67 -0.464339 3 H py 78 -0.464364 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116691D+00
MO Center= -5.2D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.053463 1 C py 13 -0.803854 1 C pz
80 -0.721486 5 H s 75 -0.649842 4 H pz
64 0.639386 3 H py 67 -0.635213 3 H py
78 0.634572 4 H pz 93 0.594828 6 H px
19 0.532792 1 C dxy 43 -0.461765 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147519D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.444046 1 C s 11 1.434617 1 C px
14 0.845546 1 C s 28 -0.825338 1 C dyz
63 0.686524 3 H px 73 0.686536 4 H px
7 -0.651877 1 C px 66 -0.637860 3 H px
76 -0.637868 4 H px 86 -0.612707 5 H px
Vector 83 Occ=0.000000D+00 E= 4.263063D+00
MO Center= 5.7D-01, -2.3D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.552731 6 H s 39 -1.409272 2 O s
57 -0.874331 2 O dyz 94 -0.856399 6 H py
6 0.796052 1 C s 60 -0.783755 3 H s
70 -0.783769 4 H s 90 -0.764609 6 H s
95 0.653289 6 H pz 28 0.646845 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.415204D+00
MO Center= -6.8D-01, 4.1D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.726906 1 C s 6 1.203728 1 C s
39 -1.115020 2 O s 40 1.072915 2 O px
29 1.042315 1 C dzz 27 1.010762 1 C dyy
81 -1.002749 5 H s 61 -0.808997 3 H s
71 -0.808997 4 H s 24 0.792036 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.044874D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.130208 1 C pz 8 0.862111 1 C py
65 0.838702 3 H pz 60 -0.812590 3 H s
70 0.812590 4 H s 20 -0.773069 1 C dxz
74 0.776201 4 H py 19 -0.589697 1 C dxy
21 -0.578153 1 C dyy 23 0.578163 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082046D+00
MO Center= 7.5D-01, 4.4D-02, -3.3D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.238265 2 O pz 34 -1.009261 2 O pz
37 0.944585 2 O py 42 -0.837950 2 O pz
33 -0.769892 2 O py 41 -0.639241 2 O py
62 0.392500 3 H s 72 -0.392517 4 H s
17 -0.342033 1 C pz 46 0.339265 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.085478D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.230360 1 C py 22 -1.193494 1 C dyz
80 -1.150622 5 H s 9 -0.938496 1 C pz
84 0.792885 5 H py 19 -0.697190 1 C dxy
85 -0.604797 5 H pz 81 0.546617 5 H s
60 0.539266 3 H s 70 0.539250 4 H s
Vector 88 Occ=0.000000D+00 E= 5.559453D+00
MO Center= 4.8D-01, -2.2D-03, 1.7D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.336446 1 C s 36 -1.229021 2 O px
7 -1.160629 1 C px 32 0.919499 2 O px
37 -0.892995 2 O py 90 -0.779415 6 H s
38 0.681221 2 O pz 24 -0.662181 1 C dxx
53 0.657728 2 O dxx 33 0.595461 2 O py
Vector 89 Occ=0.000000D+00 E= 6.033297D+00
MO Center= 7.0D-01, -8.2D-02, 6.3D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.686875 6 H s 37 1.302288 2 O py
36 -1.144089 2 O px 57 1.129846 2 O dyz
38 -0.993422 2 O pz 33 -0.762677 2 O py
32 0.736077 2 O px 54 0.714874 2 O dxy
56 -0.689875 2 O dyy 94 0.674772 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957374D+00
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.941659 2 O dyy 52 -0.941658 2 O dzz
56 -0.573271 2 O dyy 58 0.573267 2 O dzz
51 0.516075 2 O dyz 49 -0.314361 2 O dxz
57 -0.314177 2 O dyz 60 0.269560 3 H s
70 -0.269491 4 H s 27 0.246674 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045727D+00
MO Center= 7.4D-01, 5.1D-02, -3.9D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.564212 2 O dxz 48 1.193274 2 O dxy
55 -1.049121 2 O dxz 54 -0.800337 2 O dxy
26 -0.513383 1 C dxz 25 -0.391641 1 C dxy
13 -0.386876 1 C pz 42 0.340753 2 O pz
12 -0.295119 1 C py 60 0.271420 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102402D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.694081 2 O s 51 1.291187 2 O dyz
48 -1.192192 2 O dxy 90 -1.038169 6 H s
49 0.909512 2 O dxz 54 0.875556 2 O dxy
57 -0.872151 2 O dyz 41 -0.787608 2 O py
55 -0.667952 2 O dxz 10 0.615046 1 C s
Vector 93 Occ=0.000000D+00 E= 7.281123D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.200597 2 O s 6 -1.457268 1 C s
40 -1.062889 2 O px 24 -0.979393 1 C dxx
47 -0.938311 2 O dxx 90 -0.832357 6 H s
51 0.827241 2 O dyz 58 -0.764234 2 O dzz
48 0.756230 2 O dxy 7 -0.721454 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516703D+00
MO Center= 7.7D-01, 4.9D-02, -3.8D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.907490 6 H s 40 -1.280840 2 O px
51 -1.219808 2 O dyz 57 1.121410 2 O dyz
41 0.976091 2 O py 6 -0.878979 1 C s
39 -0.805180 2 O s 48 -0.792980 2 O dxy
53 0.773594 2 O dxx 47 -0.751841 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839311D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.283819 1 C s 6 6.065140 1 C s
18 -3.205991 1 C dxx 21 -3.212583 1 C dyy
23 -3.213171 1 C dzz 27 -2.860261 1 C dyy
29 -2.865140 1 C dzz 24 -2.798867 1 C dxx
2 -1.825264 1 C s 43 -1.177736 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767411D+01
MO Center= 7.5D-01, 5.9D-02, -4.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963928 2 O s 39 5.108793 2 O s
47 -3.303717 2 O dxx 50 -3.306608 2 O dyy
52 -3.313466 2 O dzz 53 -2.587294 2 O dxx
56 -2.539220 2 O dyy 58 -2.541570 2 O dzz
43 -2.222706 2 O s 31 -1.992653 2 O s
Vector 97 Occ=0.000000D+00 E= 3.521939D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.739863 1 C s 6 5.340840 1 C s
2 -4.513677 1 C s 27 -3.006232 1 C dyy
29 -3.003737 1 C dzz 24 -2.925040 1 C dxx
21 -2.754857 1 C dyy 23 -2.756150 1 C dzz
18 -2.732061 1 C dxx 1 2.541695 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676284D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470459 2 O s 39 4.908955 2 O s
31 -4.297692 2 O s 30 2.704547 2 O s
43 -2.350071 2 O s 52 -2.307990 2 O dzz
47 -2.295683 2 O dxx 50 -2.303369 2 O dyy
53 -2.303836 2 O dxx 56 -2.239449 2 O dyy
center of mass
--------------
x = 0.11896208 y = 0.03252746 z = -0.02481409
moments of inertia (a.u.)
------------------
14.086544492396 1.543112196659 -1.176554907504
1.543112196659 73.052855830749 1.278221458833
-1.176554907504 1.278221458833 73.753421075066
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.368469 -0.177631 -0.177631 -0.013208
1 0 1 0 -0.446302 -0.225849 -0.225849 0.005397
1 0 0 1 0.340462 0.172286 0.172286 -0.004110
2 2 0 0 -9.921489 -25.576823 -25.576823 41.232157
2 1 1 0 -1.295322 0.403142 0.403142 -2.101605
2 1 0 1 0.988109 -0.307365 -0.307365 1.602838
2 0 2 0 -9.369909 -8.327965 -8.327965 7.286021
2 0 1 1 -0.709964 0.260044 0.260044 -1.230052
2 0 0 2 -9.759041 -8.185443 -8.185443 6.611844
Line search:
step= 1.00 grad=-1.9D-05 hess= 7.6D-06 energy= -115.632034 mode=downhill
new step= 1.25 predicted energy= -115.632035
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 -0.66037116 0.02578045 -0.01965984
2 O 8.0000 0.75091668 0.04972487 -0.03793918
3 H 1.0000 -1.06308711 0.17442610 0.98785195
4 H 1.0000 -1.06310140 -0.90659025 -0.42935360
5 H 1.0000 -0.99997491 0.84848492 -0.64719871
6 H 1.0000 1.07582989 -0.66638410 0.50833204
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.4503677433
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0098775930 0.0045699921 -0.0034785290
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 23.4
Time prior to 1st pass: 23.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320348890 -1.56D+02 1.18D-05 2.06D-06 24.0
d= 0,ls=0.0,diis 2 -115.6320351401 -2.51D-07 2.39D-06 1.33D-07 24.4
Total DFT energy = -115.632035140099
One electron energy = -237.220383171746
Coulomb energy = 96.516776261306
Exchange-Corr. energy = -15.378795972995
Nuclear repulsion energy = 40.450367743336
Numeric. integr. density = 18.000002003271
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921001D+01
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464676 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026210D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056531 1 C s 6 0.025021 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054410D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520019 2 O s 39 0.296228 2 O s
31 -0.172986 2 O s 6 0.138046 1 C s
30 -0.112257 2 O s 89 0.092037 6 H s
7 0.070219 1 C px 90 0.067156 6 H s
2 -0.059252 1 C s 36 -0.049709 2 O px
Vector 4 Occ=2.000000D+00 E=-7.059587D-01
MO Center= -4.3D-01, 8.5D-03, -6.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423292 1 C s 35 -0.157824 2 O s
2 -0.149550 1 C s 10 0.137638 1 C s
36 -0.130314 2 O px 39 -0.112683 2 O s
80 0.103587 5 H s 60 0.102703 3 H s
70 0.102703 4 H s 1 -0.099197 1 C s
Vector 5 Occ=2.000000D+00 E=-5.288350D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190534 6 H s 37 0.186853 2 O py
36 -0.173039 2 O px 7 0.162345 1 C px
39 0.144189 2 O s 38 -0.142537 2 O pz
89 -0.129825 6 H s 33 0.128065 2 O py
32 -0.114343 2 O px 35 0.113292 2 O s
Vector 6 Occ=2.000000D+00 E=-4.566104D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217512 1 C pz 60 0.179420 3 H s
70 -0.179426 4 H s 8 0.165925 1 C py
38 0.153915 2 O pz 5 0.148290 1 C pz
42 0.126657 2 O pz 59 0.119642 3 H s
69 -0.119647 4 H s 37 0.117412 2 O py
Vector 7 Occ=2.000000D+00 E=-4.441078D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248836 2 O px 80 0.207608 5 H s
40 0.190122 2 O px 7 -0.174025 1 C px
32 0.164913 2 O px 8 0.160929 1 C py
79 0.139367 5 H s 9 -0.122759 1 C pz
39 0.117628 2 O s 3 -0.113627 1 C px
Vector 8 Occ=2.000000D+00 E=-3.534244D-01
MO Center= 6.9D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230133 2 O s 37 0.210404 2 O py
80 -0.180343 5 H s 38 -0.160506 2 O pz
41 0.159515 2 O py 90 -0.154666 6 H s
35 0.149496 2 O s 8 -0.147437 1 C py
36 0.145981 2 O px 33 0.143969 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924028D-01
MO Center= 3.1D-01, -3.7D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314673 2 O pz 42 0.291022 2 O pz
37 0.240044 2 O py 41 0.222002 2 O py
34 0.211500 2 O pz 33 0.161340 2 O py
60 -0.140810 3 H s 70 0.140816 4 H s
61 -0.104474 3 H s 71 0.104481 4 H s
Vector 10 Occ=0.000000D+00 E=-1.644794D-03
MO Center= 7.9D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.310059 1 C s 62 -1.074070 3 H s
72 -1.074032 4 H s 92 -0.872775 6 H s
82 -0.811297 5 H s 10 0.549582 1 C s
91 -0.362408 6 H s 81 -0.352192 5 H s
61 -0.287565 3 H s 71 -0.287562 4 H s
Vector 11 Occ=0.000000D+00 E= 2.111634D-02
MO Center= -8.7D-01, -9.2D-02, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.857459 1 C s 82 -1.381937 5 H s
43 -1.105998 2 O s 92 1.095572 6 H s
62 -1.058198 3 H s 72 -1.058246 4 H s
91 0.326317 6 H s 10 0.244917 1 C s
11 0.174445 1 C px 6 0.159873 1 C s
Vector 12 Occ=0.000000D+00 E= 4.191548D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.416748 3 H s 72 -3.416711 4 H s
17 -0.941009 1 C pz 16 -0.717764 1 C py
61 -0.141350 3 H s 71 0.141349 4 H s
46 0.096636 2 O pz 9 -0.074037 1 C pz
45 0.073706 2 O py 5 -0.059826 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.699651D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.558026 5 H s 62 -1.639825 3 H s
72 -1.639903 4 H s 16 -0.682168 1 C py
17 0.520323 1 C pz 15 0.425089 1 C px
43 -0.294508 2 O s 10 0.283193 1 C s
91 -0.263225 6 H s 81 -0.200762 5 H s
Vector 14 Occ=0.000000D+00 E= 8.014233D-02
MO Center= 2.4D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.931737 6 H s 15 -2.527563 1 C px
14 -2.008063 1 C s 43 1.917814 2 O s
62 -1.464885 3 H s 72 -1.464811 4 H s
82 1.269489 5 H s 10 -0.714298 1 C s
44 -0.642781 2 O px 16 -0.287132 1 C py
Vector 15 Occ=0.000000D+00 E= 9.407564D-02
MO Center= -1.2D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.388629 5 H s 16 -3.152370 1 C py
14 2.933647 1 C s 62 -2.774397 3 H s
72 -2.774493 4 H s 17 2.404520 1 C pz
92 -1.399581 6 H s 43 -1.275884 2 O s
91 1.093506 6 H s 81 0.935896 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112558D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.717701 3 H s 72 -4.717628 4 H s
17 -3.473051 1 C pz 16 -2.649103 1 C py
61 1.182220 3 H s 71 -1.182197 4 H s
46 0.446112 2 O pz 45 0.340277 2 O py
13 -0.146718 1 C pz 12 -0.111909 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286622D-01
MO Center= -1.6D+00, 6.2D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.454322 1 C s 82 -4.496044 5 H s
62 -2.783489 3 H s 72 -2.783442 4 H s
43 -2.073403 2 O s 81 -1.374784 5 H s
15 -1.155549 1 C px 16 0.910726 1 C py
10 -0.696754 1 C s 17 -0.694664 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.745668D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.429338 1 C s 91 -2.088302 6 H s
81 1.498598 5 H s 39 1.487577 2 O s
10 -1.360867 1 C s 92 1.334237 6 H s
62 -0.868777 3 H s 72 -0.869230 4 H s
82 -0.645056 5 H s 12 -0.635723 1 C py
Vector 19 Occ=0.000000D+00 E= 1.891030D-01
MO Center= -5.4D-01, 3.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -3.736530 5 H s 10 3.401704 1 C s
14 2.737936 1 C s 43 -1.665549 2 O s
61 -1.610441 3 H s 71 -1.611197 4 H s
62 1.309956 3 H s 72 1.311043 4 H s
81 1.269356 5 H s 12 -1.250774 1 C py
Vector 20 Occ=0.000000D+00 E= 1.895898D-01
MO Center= -1.1D+00, -5.3D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.094186 3 H s 72 -3.093852 4 H s
61 -2.265598 3 H s 71 2.264998 4 H s
13 1.493786 1 C pz 12 1.139193 1 C py
17 -0.781574 1 C pz 16 -0.596015 1 C py
60 -0.457232 3 H s 70 0.457188 4 H s
Vector 21 Occ=0.000000D+00 E= 1.979958D-01
MO Center= 4.9D-01, 3.5D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.100662 1 C s 10 5.791075 1 C s
43 -3.274795 2 O s 82 2.427208 5 H s
62 -2.250132 3 H s 72 -2.249896 4 H s
44 2.058295 2 O px 81 -2.052064 5 H s
16 -1.820767 1 C py 17 1.388953 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.194768D-01
MO Center= 5.8D-02, 1.2D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.181340 1 C s 43 -4.069951 2 O s
91 3.246408 6 H s 10 2.470649 1 C s
82 -2.236888 5 H s 81 -1.520344 5 H s
61 -1.483678 3 H s 71 -1.483426 4 H s
39 1.459809 2 O s 11 -1.399702 1 C px
Vector 23 Occ=0.000000D+00 E= 2.247208D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.294077 3 H s 72 -2.294263 4 H s
17 -1.788707 1 C pz 46 1.553294 2 O pz
16 -1.364614 1 C py 45 1.184946 2 O py
42 -0.454965 2 O pz 41 -0.347096 2 O py
61 -0.272314 3 H s 71 0.272914 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526598D-01
MO Center= 3.1D-01, -8.0D-02, 6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.219614 1 C s 91 -5.280040 6 H s
43 3.514721 2 O s 61 -2.802514 3 H s
71 -2.802681 4 H s 45 -2.765672 2 O py
10 2.642982 1 C s 46 2.109935 2 O pz
92 -1.497101 6 H s 62 -1.200498 3 H s
Vector 25 Occ=0.000000D+00 E= 2.772358D-01
MO Center= -2.0D-01, 8.6D-02, -6.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.000342 1 C s 81 -3.124677 5 H s
61 -2.308354 3 H s 71 -2.308369 4 H s
15 -2.168364 1 C px 62 -2.116924 3 H s
72 -2.116819 4 H s 44 -2.027514 2 O px
92 1.757679 6 H s 43 1.472384 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437805D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.396419 1 C s 43 -12.034242 2 O s
10 7.886430 1 C s 82 -2.804631 5 H s
91 2.711363 6 H s 44 2.519527 2 O px
81 -2.000064 5 H s 11 1.915923 1 C px
39 1.597726 2 O s 62 -1.424444 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274453D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.148981 5 H s 16 -1.927457 1 C py
10 -1.868077 1 C s 82 1.553476 5 H s
17 1.470130 1 C pz 14 1.275312 1 C s
80 -1.275468 5 H s 61 -1.001986 3 H s
71 -1.002077 4 H s 92 -0.930164 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363547D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.837208 3 H s 71 1.837157 4 H s
17 1.698856 1 C pz 16 1.295773 1 C py
62 -1.243616 3 H s 72 1.243570 4 H s
60 1.079566 3 H s 70 -1.079539 4 H s
13 -0.582239 1 C pz 12 -0.444088 1 C py
Vector 29 Occ=0.000000D+00 E= 5.224907D-01
MO Center= 2.9D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.362976 1 C s 91 -5.152958 6 H s
14 4.202848 1 C s 61 -2.115214 3 H s
71 -2.115094 4 H s 82 -1.824079 5 H s
81 1.707436 5 H s 90 1.649477 6 H s
12 -1.637332 1 C py 6 -1.539132 1 C s
Vector 30 Occ=0.000000D+00 E= 5.506488D-01
MO Center= -1.0D+00, 2.6D-02, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.514319 1 C s 6 -6.025239 1 C s
43 -4.870053 2 O s 24 -3.432691 1 C dxx
61 -3.358798 3 H s 71 -3.358845 4 H s
27 -3.083297 1 C dyy 29 -3.073585 1 C dzz
81 -2.800594 5 H s 14 2.759248 1 C s
Vector 31 Occ=0.000000D+00 E= 5.573135D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.081529 1 C s 14 8.277050 1 C s
43 -6.932029 2 O s 11 4.455162 1 C px
39 -3.162981 2 O s 6 -2.549695 1 C s
44 2.485714 2 O px 91 1.558414 6 H s
29 -1.525904 1 C dzz 27 -1.500566 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613488D-01
MO Center= -1.1D+00, -1.1D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.582614 3 H s 72 -2.583655 4 H s
13 2.091342 1 C pz 61 -1.911642 3 H s
71 1.910748 4 H s 12 1.595532 1 C py
17 -1.373543 1 C pz 16 -1.047787 1 C py
26 -0.785681 1 C dxz 60 -0.666488 3 H s
Vector 33 Occ=0.000000D+00 E= 5.885370D-01
MO Center= -2.8D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.929154 5 H s 91 -2.550696 6 H s
12 2.130201 1 C py 10 1.993754 1 C s
13 -1.624734 1 C pz 61 1.475107 3 H s
71 1.475227 4 H s 62 -1.363768 3 H s
72 -1.363850 4 H s 16 -1.324059 1 C py
Vector 34 Occ=0.000000D+00 E= 6.089307D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.735040 1 C pz 12 2.084155 1 C py
61 -1.917719 3 H s 71 1.919782 4 H s
62 1.321237 3 H s 72 -1.318851 4 H s
60 -1.127633 3 H s 70 1.126408 4 H s
77 0.595972 4 H py 68 0.590433 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.109329D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.295229 1 C s 81 -3.334242 5 H s
10 3.302277 1 C s 12 1.759154 1 C py
62 -1.575838 3 H s 72 -1.577608 4 H s
61 -1.452134 3 H s 71 -1.449570 4 H s
91 -1.402361 6 H s 13 -1.338902 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.759471D-01
MO Center= -3.1D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.431474 1 C s 6 -3.908917 1 C s
43 -3.848269 2 O s 14 -3.480232 1 C s
11 2.356986 1 C px 29 -2.231670 1 C dzz
27 -2.207220 1 C dyy 39 -1.975596 2 O s
24 -1.798712 1 C dxx 44 1.687057 2 O px
Vector 37 Occ=0.000000D+00 E= 7.085823D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878314 6 H pz 97 0.670040 6 H py
62 -0.465109 3 H s 72 0.465199 4 H s
60 -0.432076 3 H s 70 0.432016 4 H s
17 0.384161 1 C pz 27 -0.372086 1 C dyy
29 0.371730 1 C dzz 46 -0.326929 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.242462D-01
MO Center= 3.7D-01, -1.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.142757 1 C s 43 -2.849599 2 O s
39 2.330241 2 O s 6 -1.884047 1 C s
90 -1.879361 6 H s 91 1.637117 6 H s
41 -1.617594 2 O py 45 1.464038 2 O py
80 1.376694 5 H s 27 -1.231060 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.705326D-01
MO Center= -1.0D+00, -2.1D-03, 1.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777212 3 H py 78 0.724193 4 H pz
88 -0.551401 5 H pz 87 -0.420588 5 H py
77 -0.297982 4 H py 60 -0.098788 3 H s
70 0.098806 4 H s 68 -0.095939 3 H pz
27 -0.092754 1 C dyy 29 0.092791 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.677066D-01
MO Center= -7.2D-02, 5.1D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.796121 2 O s 90 -2.823806 6 H s
41 -1.988217 2 O py 43 -1.689450 2 O s
42 1.516658 2 O pz 80 1.169712 5 H s
97 -1.088919 6 H py 28 1.051123 1 C dyz
98 0.830687 6 H pz 45 0.692903 2 O py
Vector 41 Occ=0.000000D+00 E= 1.017050D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.449350 1 C s 14 5.083165 1 C s
43 -4.443080 2 O s 40 3.304033 2 O px
11 2.771867 1 C px 61 -1.155353 3 H s
71 -1.155357 4 H s 81 -1.120655 5 H s
24 1.085338 1 C dxx 82 -1.002844 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029238D+00
MO Center= -6.8D-01, 5.6D-03, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.718267 1 C pz 12 1.310766 1 C py
60 -0.826705 3 H s 70 0.826751 4 H s
66 -0.674672 3 H px 76 0.674691 4 H px
88 -0.607819 5 H pz 61 -0.465411 3 H s
71 0.465442 4 H s 87 -0.463653 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074514D+00
MO Center= 2.2D-01, 1.5D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.490079 2 O s 43 -6.201425 2 O s
14 4.279984 1 C s 35 -2.772313 2 O s
40 -1.778054 2 O px 91 1.661544 6 H s
53 -1.353461 2 O dxx 56 -1.324207 2 O dyy
58 -1.297447 2 O dzz 11 -1.247928 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095374D+00
MO Center= -1.5D-01, -3.1D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.911996 1 C dxz 60 1.481766 3 H s
70 -1.481763 4 H s 25 1.458405 1 C dxy
42 -1.112680 2 O pz 41 -0.848676 2 O py
27 0.794200 1 C dyy 29 -0.794263 1 C dzz
61 -0.747303 3 H s 71 0.747227 4 H s
Vector 45 Occ=0.000000D+00 E= 1.131666D+00
MO Center= -8.3D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.397898 1 C px 39 -2.383219 2 O s
40 1.368650 2 O px 86 -1.335814 5 H px
29 1.081781 1 C dzz 12 1.067569 1 C py
27 1.059946 1 C dyy 6 0.988124 1 C s
66 -0.886142 3 H px 76 -0.885417 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132539D+00
MO Center= 3.6D-01, 4.3D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.340766 2 O pz 13 1.224814 1 C pz
62 1.190659 3 H s 72 -1.189899 4 H s
17 -1.174156 1 C pz 60 -1.177144 3 H s
70 1.177491 4 H s 41 -1.021736 2 O py
12 0.932032 1 C py 16 -0.895317 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164166D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.934569 2 O s 80 -2.379802 5 H s
90 -2.291026 6 H s 41 -2.150987 2 O py
28 -2.050557 1 C dyz 12 1.797459 1 C py
43 1.673371 2 O s 42 1.640595 2 O pz
82 1.558247 5 H s 14 -1.478229 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209748D+00
MO Center= -5.5D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.718110 1 C s 43 -2.826526 2 O s
14 2.575842 1 C s 12 2.087636 1 C py
11 1.800945 1 C px 40 1.719543 2 O px
13 -1.592574 1 C pz 81 -1.459284 5 H s
27 -1.258100 1 C dyy 39 -1.239233 2 O s
Vector 49 Occ=0.000000D+00 E= 1.276939D+00
MO Center= -2.4D-01, -1.1D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.907728 1 C s 14 4.326173 1 C s
11 3.696757 1 C px 43 -3.562834 2 O s
39 -2.587102 2 O s 6 -2.201480 1 C s
27 -1.807628 1 C dyy 29 -1.798558 1 C dzz
44 1.391499 2 O px 80 1.364290 5 H s
Vector 50 Occ=0.000000D+00 E= 1.314112D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.405629 1 C dxz 27 1.293741 1 C dyy
29 -1.293798 1 C dzz 13 1.283243 1 C pz
88 -1.255682 5 H pz 25 -1.072147 1 C dxy
12 0.978840 1 C py 87 -0.957819 5 H py
67 -0.784090 3 H py 78 -0.752856 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.353820D+00
MO Center= -2.5D-01, -7.5D-02, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.781952 6 H s 28 -2.487515 1 C dyz
10 -2.198792 1 C s 25 1.999542 1 C dxy
26 -1.525224 1 C dxz 43 -1.475021 2 O s
39 1.328388 2 O s 90 -1.272077 6 H s
41 -1.246256 2 O py 45 1.235429 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417007D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.883637 1 C s 39 2.815070 2 O s
80 2.655761 5 H s 6 -2.475329 1 C s
12 -2.272361 1 C py 27 -2.007118 1 C dyy
29 -2.013768 1 C dzz 61 -1.746210 3 H s
71 -1.746274 4 H s 13 1.733269 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443258D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.539941 3 H s 70 3.539901 4 H s
13 3.255364 1 C pz 12 2.483154 1 C py
61 -2.177881 3 H s 71 2.177884 4 H s
68 2.047582 3 H pz 26 -1.982093 1 C dxz
77 1.938845 4 H py 9 1.737043 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470417D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.678245 1 C s 80 -3.286618 5 H s
28 -3.104905 1 C dyz 39 2.562067 2 O s
81 -2.135145 5 H s 14 1.973729 1 C s
29 -1.913318 1 C dzz 12 1.884031 1 C py
6 -1.850760 1 C s 60 1.827790 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516178D+00
MO Center= -3.5D-01, -1.3D-02, 9.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.886651 1 C s 6 -9.156170 1 C s
27 -6.825411 1 C dyy 29 -6.753896 1 C dzz
24 -6.193301 1 C dxx 43 -4.603833 2 O s
60 2.789839 3 H s 70 2.789860 4 H s
80 2.659555 5 H s 11 1.611316 1 C px
Vector 56 Occ=0.000000D+00 E= 1.541987D+00
MO Center= -9.4D-01, -5.3D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.019129 1 C s 10 3.239086 1 C s
60 -2.845478 3 H s 70 -2.845593 4 H s
11 -2.417130 1 C px 14 2.148198 1 C s
80 -2.127134 5 H s 61 -2.065587 3 H s
71 -2.065599 4 H s 29 1.986956 1 C dzz
Vector 57 Occ=0.000000D+00 E= 1.852988D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.977678 2 O dyy 58 -0.977679 2 O dzz
60 -0.959064 3 H s 70 0.958895 4 H s
27 -0.731326 1 C dyy 29 0.731451 1 C dzz
98 0.631075 6 H pz 13 0.616833 1 C pz
57 0.535832 2 O dyz 42 -0.495265 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.985298D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.139966 1 C dxy 39 1.703845 2 O s
26 -1.632147 1 C dxz 10 1.463420 1 C s
54 1.438788 2 O dxy 41 -1.416634 2 O py
90 -1.368890 6 H s 57 -1.196997 2 O dyz
55 -1.097361 2 O dxz 42 1.080556 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.015592D+00
MO Center= 2.6D-01, 6.1D-02, -4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.473737 1 C dxz 25 1.886784 1 C dxy
55 1.723118 2 O dxz 54 1.314257 2 O dxy
42 -0.898092 2 O pz 41 -0.684976 2 O py
60 0.618468 3 H s 70 -0.618460 4 H s
77 -0.532915 4 H py 68 -0.517522 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.190991D+00
MO Center= 4.0D-01, -5.9D-02, 4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.988095 2 O s 40 -2.725878 2 O px
11 -1.782225 1 C px 6 -1.753262 1 C s
24 -1.673404 1 C dxx 10 -1.489294 1 C s
14 -1.492812 1 C s 58 -1.290634 2 O dzz
56 -1.204785 2 O dyy 35 -1.174208 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280567D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -7.479976 6 H s 39 7.420578 2 O s
41 -3.140660 2 O py 42 2.395828 2 O pz
97 -2.278624 6 H py 57 -2.173008 2 O dyz
98 1.738206 6 H pz 6 -1.647443 1 C s
10 1.631233 1 C s 43 -1.606525 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582815D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.638950 3 H s 70 -2.639160 4 H s
13 -1.255739 1 C pz 59 -1.113964 3 H s
69 1.114052 4 H s 12 -0.958058 1 C py
68 -0.859699 3 H pz 77 -0.821119 4 H py
9 -0.705401 1 C pz 17 0.648656 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593582D+00
MO Center= 1.9D-01, -1.1D-02, 8.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.270174 5 H s 39 1.638308 2 O s
14 1.421020 1 C s 40 1.352467 2 O px
10 1.317737 1 C s 53 -1.181931 2 O dxx
57 -1.030799 2 O dyz 41 -0.972480 2 O py
11 0.951081 1 C px 90 -0.880872 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773721D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.710328 5 H s 90 -2.483706 6 H s
10 -1.800921 1 C s 14 -1.510452 1 C s
43 1.492753 2 O s 6 -1.284175 1 C s
12 -1.290547 1 C py 79 -1.253213 5 H s
87 -1.049027 5 H py 13 0.984358 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.992126D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.761461 3 H s 70 -4.761513 4 H s
6 4.563886 1 C s 14 -3.879998 1 C s
39 -3.225253 2 O s 80 -2.952133 5 H s
24 2.520075 1 C dxx 29 2.417988 1 C dzz
27 2.366862 1 C dyy 43 1.608186 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122342D+00
MO Center= 4.7D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.590553 2 O s 43 -3.759442 2 O s
80 2.980817 5 H s 14 2.482614 1 C s
56 -1.819068 2 O dyy 58 -1.724269 2 O dzz
6 -1.708699 1 C s 10 1.681725 1 C s
53 -1.403907 2 O dxx 91 1.338793 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165324D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.923591 3 H s 70 -1.923450 4 H s
13 -1.098359 1 C pz 26 0.888759 1 C dxz
12 -0.837730 1 C py 27 0.727092 1 C dyy
29 -0.727149 1 C dzz 20 -0.698542 1 C dxz
25 0.677871 1 C dxy 9 -0.639898 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228607D+00
MO Center= -3.7D-01, 6.7D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.667938 2 O s 10 1.893444 1 C s
43 -1.877140 2 O s 90 -1.286000 6 H s
14 1.250903 1 C s 28 -1.207633 1 C dyz
6 -1.142263 1 C s 60 0.948649 3 H s
70 0.948756 4 H s 29 -0.877765 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303525D+00
MO Center= -6.8D-01, -3.5D-03, 2.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326821 1 C dxz 20 -1.090851 1 C dxz
25 1.011985 1 C dxy 19 -0.831948 1 C dxy
27 -0.679004 1 C dyy 29 0.678810 1 C dzz
21 0.499141 1 C dyy 23 -0.499115 1 C dzz
28 -0.372256 1 C dyz 42 -0.355325 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387164D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.834192 2 O s 28 -1.696119 1 C dyz
90 -1.361950 6 H s 25 1.242806 1 C dxy
22 1.082560 1 C dyz 19 -0.991572 1 C dxy
26 -0.947956 1 C dxz 41 -0.879746 2 O py
80 -0.874268 5 H s 20 0.756334 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.451169D+00
MO Center= -5.2D-01, 6.5D-03, -5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.652931 2 O s 10 -2.999429 1 C s
11 -2.497307 1 C px 7 -2.247417 1 C px
6 2.178947 1 C s 29 1.843669 1 C dzz
60 -1.826618 3 H s 70 -1.826640 4 H s
27 1.795447 1 C dyy 80 -1.772258 5 H s
Vector 72 Occ=0.000000D+00 E= 3.576096D+00
MO Center= -5.4D-01, -8.6D-03, 6.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.064043 5 H s 8 -2.600511 1 C py
28 2.098084 1 C dyz 60 -2.007490 3 H s
70 -2.005943 4 H s 9 1.984694 1 C pz
12 -1.628057 1 C py 13 1.242596 1 C pz
25 1.209365 1 C dxy 87 -1.106099 5 H py
Vector 73 Occ=0.000000D+00 E= 3.582058D+00
MO Center= -7.0D-01, -2.8D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.288634 3 H s 70 -3.289569 4 H s
9 -2.831966 1 C pz 8 -2.161146 1 C py
13 -2.023405 1 C pz 12 -1.544031 1 C py
68 -1.477715 3 H pz 77 -1.421839 4 H py
26 1.341273 1 C dxz 5 1.115813 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.656184D+00
MO Center= -2.9D-01, 4.5D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.384217 1 C px 39 -1.859470 2 O s
80 1.839987 5 H s 40 1.675663 2 O px
53 -1.049977 2 O dxx 11 1.025869 1 C px
90 0.903761 6 H s 3 -0.870902 1 C px
87 -0.844053 5 H py 14 -0.793453 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806878D+00
MO Center= -5.0D-01, -3.2D-02, 2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.576027 5 H pz 64 0.561797 3 H py
75 0.513873 4 H pz 95 -0.502700 6 H pz
67 -0.455680 3 H py 84 -0.439377 5 H py
78 -0.429872 4 H pz 94 -0.383470 6 H py
88 0.364411 5 H pz 60 0.329963 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830790D+00
MO Center= 3.2D-01, -4.8D-01, 3.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.804253 6 H pz 94 0.613522 6 H py
60 -0.523083 3 H s 70 0.523087 4 H s
64 0.483011 3 H py 98 -0.473937 6 H pz
75 0.461851 4 H pz 27 -0.423031 1 C dyy
29 0.423028 1 C dzz 13 0.389929 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.932099D+00
MO Center= -3.6D-01, 8.3D-02, -6.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.035298 1 C py 86 -0.827903 5 H px
25 0.818810 1 C dxy 13 -0.789752 1 C pz
83 0.753075 5 H px 43 -0.742473 2 O s
28 -0.712939 1 C dyz 26 -0.624756 1 C dxz
80 -0.626971 5 H s 93 0.582022 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953515D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747538 3 H px 73 -0.747621 4 H px
26 0.697046 1 C dxz 9 -0.601202 1 C pz
25 0.531879 1 C dxy 60 0.525505 3 H s
70 -0.525413 4 H s 20 -0.485664 1 C dxz
66 -0.483378 3 H px 76 0.483472 4 H px
Vector 79 Occ=0.000000D+00 E= 4.093689D+00
MO Center= -1.1D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.322771 5 H s 28 1.213925 1 C dyz
39 -1.139464 2 O s 8 -0.991802 1 C py
10 0.933494 1 C s 93 -0.829956 6 H px
9 0.756624 1 C pz 90 0.666879 6 H s
11 0.632810 1 C px 91 -0.563896 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111451D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750247 5 H pz 88 -0.727939 5 H pz
13 0.596677 1 C pz 84 0.572266 5 H py
87 -0.555264 5 H py 27 0.534306 1 C dyy
29 -0.534318 1 C dzz 20 0.472115 1 C dxz
67 -0.464248 3 H py 78 -0.464478 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116414D+00
MO Center= -5.3D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.050581 1 C py 13 -0.801659 1 C pz
80 -0.710349 5 H s 75 -0.653417 4 H pz
64 0.643287 3 H py 67 -0.638540 3 H py
78 0.637353 4 H pz 93 0.588909 6 H px
19 0.531870 1 C dxy 43 -0.461344 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147619D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.445815 1 C s 11 1.438151 1 C px
14 0.847604 1 C s 28 -0.823567 1 C dyz
63 0.686681 3 H px 73 0.686693 4 H px
7 -0.649439 1 C px 66 -0.638247 3 H px
76 -0.638255 4 H px 86 -0.612443 5 H px
Vector 83 Occ=0.000000D+00 E= 4.262628D+00
MO Center= 5.7D-01, -2.3D-01, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.550662 6 H s 39 1.414220 2 O s
57 0.873131 2 O dyz 94 0.855409 6 H py
6 -0.796489 1 C s 60 0.784367 3 H s
70 0.784382 4 H s 90 0.762848 6 H s
95 -0.652533 6 H pz 28 -0.647507 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.414731D+00
MO Center= -6.8D-01, 4.1D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.730160 1 C s 6 1.198058 1 C s
39 -1.118694 2 O s 40 1.075389 2 O px
29 1.037992 1 C dzz 27 1.006629 1 C dyy
81 -1.003739 5 H s 61 -0.809576 3 H s
71 -0.809576 4 H s 24 0.792348 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.044380D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129805 1 C pz 8 0.861802 1 C py
65 0.838477 3 H pz 60 -0.811120 3 H s
70 0.811119 4 H s 20 -0.773477 1 C dxz
74 0.776076 4 H py 19 -0.590007 1 C dxy
21 -0.577662 1 C dyy 23 0.577672 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082030D+00
MO Center= 7.6D-01, 4.4D-02, -3.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.238609 2 O pz 34 -1.009462 2 O pz
37 0.944844 2 O py 42 -0.838941 2 O pz
33 -0.770042 2 O py 41 -0.640001 2 O py
62 0.392302 3 H s 72 -0.392316 4 H s
17 -0.342775 1 C pz 46 0.339705 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.084679D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.228610 1 C py 22 -1.192675 1 C dyz
80 -1.147888 5 H s 9 -0.937158 1 C pz
84 0.792506 5 H py 19 -0.697837 1 C dxy
85 -0.604508 5 H pz 81 0.547703 5 H s
60 0.537547 3 H s 70 0.537531 4 H s
Vector 88 Occ=0.000000D+00 E= 5.559949D+00
MO Center= 4.8D-01, -2.5D-03, 1.9D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.336159 1 C s 36 -1.227090 2 O px
7 -1.161801 1 C px 32 0.917800 2 O px
37 -0.895440 2 O py 90 -0.780642 6 H s
38 0.683086 2 O pz 24 -0.662173 1 C dxx
53 0.658798 2 O dxx 33 0.597137 2 O py
Vector 89 Occ=0.000000D+00 E= 6.033513D+00
MO Center= 7.0D-01, -8.2D-02, 6.3D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.679120 6 H s 37 1.299167 2 O py
36 -1.147051 2 O px 57 1.126958 2 O dyz
38 -0.991041 2 O pz 33 -0.761174 2 O py
32 0.738147 2 O px 54 0.714374 2 O dxy
56 -0.688079 2 O dyy 94 0.674086 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957345D+00
MO Center= 7.5D-01, 5.0D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.941847 2 O dyy 52 -0.941846 2 O dzz
56 -0.573373 2 O dyy 58 0.573369 2 O dzz
51 0.516179 2 O dyz 49 -0.312785 2 O dxz
57 -0.314233 2 O dyz 60 0.270414 3 H s
70 -0.270346 4 H s 27 0.247057 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045834D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.564583 2 O dxz 48 1.193557 2 O dxy
55 -1.049642 2 O dxz 54 -0.800733 2 O dxy
26 -0.514286 1 C dxz 25 -0.392330 1 C dxy
13 -0.385865 1 C pz 42 0.340839 2 O pz
12 -0.294347 1 C py 60 0.269796 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102226D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.696332 2 O s 51 1.292794 2 O dyz
48 -1.190894 2 O dxy 90 -1.038210 6 H s
49 0.908522 2 O dxz 54 0.874568 2 O dxy
57 -0.873055 2 O dyz 41 -0.787904 2 O py
55 -0.667198 2 O dxz 10 0.614665 1 C s
Vector 93 Occ=0.000000D+00 E= 7.281286D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.201588 2 O s 6 -1.458051 1 C s
40 -1.062638 2 O px 24 -0.981194 1 C dxx
47 -0.938071 2 O dxx 90 -0.832234 6 H s
51 0.826038 2 O dyz 58 -0.763981 2 O dzz
48 0.757864 2 O dxy 7 -0.720989 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516296D+00
MO Center= 7.7D-01, 4.9D-02, -3.8D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.906291 6 H s 40 -1.283127 2 O px
51 -1.218941 2 O dyz 57 1.121658 2 O dyz
41 0.975449 2 O py 6 -0.879162 1 C s
39 -0.800258 2 O s 48 -0.793527 2 O dxy
53 0.773949 2 O dxx 47 -0.752169 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839209D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.286463 1 C s 6 6.063978 1 C s
18 -3.206022 1 C dxx 21 -3.212603 1 C dyy
23 -3.213188 1 C dzz 27 -2.860995 1 C dyy
29 -2.865910 1 C dzz 24 -2.799586 1 C dxx
2 -1.825287 1 C s 43 -1.179602 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767400D+01
MO Center= 7.5D-01, 5.8D-02, -4.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963693 2 O s 39 5.109689 2 O s
47 -3.303721 2 O dxx 50 -3.306611 2 O dyy
52 -3.313450 2 O dzz 53 -2.587267 2 O dxx
56 -2.539423 2 O dyy 58 -2.541734 2 O dzz
43 -2.222801 2 O s 31 -1.992650 2 O s
Vector 97 Occ=0.000000D+00 E= 3.521976D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.743593 1 C s 6 5.339047 1 C s
2 -4.513726 1 C s 27 -3.007528 1 C dyy
29 -3.005051 1 C dzz 24 -2.925792 1 C dxx
21 -2.754980 1 C dyy 23 -2.756269 1 C dzz
18 -2.731966 1 C dxx 1 2.541706 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676211D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470085 2 O s 39 4.909843 2 O s
31 -4.297637 2 O s 30 2.704535 2 O s
43 -2.350171 2 O s 52 -2.307927 2 O dzz
47 -2.295630 2 O dxx 50 -2.303320 2 O dyy
53 -2.303883 2 O dxx 56 -2.239626 2 O dyy
center of mass
--------------
x = 0.11919212 y = 0.03247330 z = -0.02477271
moments of inertia (a.u.)
------------------
14.084878626557 1.553203245015 -1.184255012422
1.553203245015 73.032124120194 1.278168080912
-1.184255012422 1.278168080912 73.732661219411
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.367329 -0.178726 -0.178726 -0.009878
1 0 1 0 -0.446268 -0.225419 -0.225419 0.004570
1 0 0 1 0.340435 0.171957 0.171957 -0.003479
2 2 0 0 -9.918995 -25.573905 -25.573905 41.228815
2 1 1 0 -1.296657 0.405933 0.405933 -2.108522
2 1 0 1 0.989128 -0.309494 -0.309494 1.608116
2 0 2 0 -9.370989 -8.328146 -8.328146 7.285304
2 0 1 1 -0.710134 0.259979 0.259979 -1.230092
2 0 0 2 -9.760214 -8.185659 -8.185659 6.611103
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247921 0.048718 -0.037152 -0.000241 0.000006 -0.000004
2 O 1.419027 0.093966 -0.071695 -0.000307 0.000425 -0.000325
3 H -2.008943 0.329618 1.866770 0.000174 0.000004 0.000040
4 H -2.008970 -1.713207 -0.811361 0.000174 -0.000037 -0.000014
5 H -1.889679 1.603404 -1.223028 0.000060 0.000059 -0.000045
6 H 2.033024 -1.259283 0.960608 0.000140 -0.000457 0.000349
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.36 |
----------------------------------------
| WALL | 0.01 | 0.41 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -115.63203514 -1.2D-05 0.00059 0.00017 0.00230 0.00559 26.6
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 1.41161 -0.00017
2 Stretch 1 3 1.09515 -0.00003
3 Stretch 1 4 1.09515 -0.00003
4 Stretch 1 5 1.08903 0.00005
5 Stretch 2 6 0.95749 0.00059
6 Bend 1 2 6 108.61371 -0.00006
7 Bend 2 1 3 112.16365 -0.00011
8 Bend 2 1 4 112.16361 -0.00011
9 Bend 2 1 5 106.94745 -0.00001
10 Bend 3 1 4 108.93464 0.00009
11 Bend 3 1 5 108.23499 0.00007
12 Bend 4 1 5 108.23502 0.00007
13 Torsion 3 1 2 6 61.48532 -0.00002
14 Torsion 4 1 2 6 -61.48944 0.00002
15 Torsion 5 1 2 6 179.99794 -0.00000
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=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 28.1
Time prior to 1st pass: 28.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320354575 -1.56D+02 1.60D-05 4.40D-06 28.6
d= 0,ls=0.0,diis 2 -115.6320358279 -3.70D-07 6.64D-06 1.25D-06 29.1
Total DFT energy = -115.632035827879
One electron energy = -237.221742522327
Coulomb energy = 96.517990708451
Exchange-Corr. energy = -15.379199343250
Nuclear repulsion energy = 40.450915329246
Numeric. integr. density = 18.000001947276
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920985D+01
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464675 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026215D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056550 1 C s 6 0.025011 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054491D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520016 2 O s 39 0.296270 2 O s
31 -0.172998 2 O s 6 0.137841 1 C s
30 -0.112265 2 O s 89 0.092204 6 H s
7 0.070194 1 C px 90 0.067198 6 H s
2 -0.059208 1 C s 36 -0.049606 2 O px
Vector 4 Occ=2.000000D+00 E=-7.060808D-01
MO Center= -4.3D-01, 8.4D-03, -6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423237 1 C s 35 -0.157466 2 O s
2 -0.149550 1 C s 10 0.137692 1 C s
36 -0.130369 2 O px 39 -0.112320 2 O s
80 0.103615 5 H s 60 0.102693 3 H s
70 0.102693 4 H s 1 -0.099198 1 C s
Vector 5 Occ=2.000000D+00 E=-5.289667D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190628 6 H s 37 0.186681 2 O py
36 -0.173495 2 O px 7 0.162805 1 C px
39 0.144128 2 O s 38 -0.142405 2 O pz
89 -0.129908 6 H s 33 0.127969 2 O py
32 -0.114657 2 O px 35 0.113225 2 O s
Vector 6 Occ=2.000000D+00 E=-4.564777D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217496 1 C pz 60 0.179449 3 H s
70 -0.179455 4 H s 8 0.165912 1 C py
38 0.153991 2 O pz 5 0.148285 1 C pz
42 0.126729 2 O pz 59 0.119599 3 H s
69 -0.119604 4 H s 37 0.117470 2 O py
Vector 7 Occ=2.000000D+00 E=-4.441168D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248501 2 O px 80 0.207567 5 H s
40 0.189901 2 O px 7 -0.173635 1 C px
32 0.164682 2 O px 8 0.161160 1 C py
79 0.139350 5 H s 9 -0.122935 1 C pz
39 0.117939 2 O s 3 -0.113354 1 C px
Vector 8 Occ=2.000000D+00 E=-3.533845D-01
MO Center= 6.9D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230257 2 O s 37 0.210400 2 O py
80 -0.180418 5 H s 38 -0.160503 2 O pz
41 0.159458 2 O py 90 -0.154670 6 H s
35 0.149532 2 O s 8 -0.147466 1 C py
36 0.145886 2 O px 33 0.143982 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924229D-01
MO Center= 3.1D-01, -3.7D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314615 2 O pz 42 0.290945 2 O pz
37 0.240000 2 O py 41 0.221943 2 O py
34 0.211454 2 O pz 33 0.161305 2 O py
60 -0.140761 3 H s 70 0.140767 4 H s
61 -0.104527 3 H s 71 0.104534 4 H s
Vector 10 Occ=0.000000D+00 E=-1.599824D-03
MO Center= 7.4D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.316798 1 C s 62 -1.076436 3 H s
72 -1.076399 4 H s 92 -0.871879 6 H s
82 -0.813728 5 H s 10 0.550604 1 C s
91 -0.361181 6 H s 81 -0.352980 5 H s
61 -0.288041 3 H s 71 -0.288038 4 H s
Vector 11 Occ=0.000000D+00 E= 2.110744D-02
MO Center= -8.7D-01, -9.4D-02, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.849827 1 C s 82 -1.378805 5 H s
43 -1.106398 2 O s 92 1.097048 6 H s
62 -1.055945 3 H s 72 -1.055992 4 H s
91 0.326946 6 H s 10 0.245355 1 C s
11 0.174637 1 C px 6 0.159620 1 C s
Vector 12 Occ=0.000000D+00 E= 4.193060D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.416582 3 H s 72 -3.416546 4 H s
17 -0.940337 1 C pz 16 -0.717253 1 C py
61 -0.141575 3 H s 71 0.141573 4 H s
46 0.096750 2 O pz 9 -0.074092 1 C pz
45 0.073793 2 O py 5 -0.059841 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.699852D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.560186 5 H s 62 -1.639172 3 H s
72 -1.639247 4 H s 16 -0.682087 1 C py
17 0.520262 1 C pz 15 0.423739 1 C px
43 -0.292387 2 O s 10 0.282920 1 C s
91 -0.263783 6 H s 81 -0.200626 5 H s
Vector 14 Occ=0.000000D+00 E= 8.016794D-02
MO Center= 2.5D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.932888 6 H s 15 -2.530473 1 C px
14 -2.005216 1 C s 43 1.919325 2 O s
62 -1.464050 3 H s 72 -1.463978 4 H s
82 1.263969 5 H s 10 -0.715032 1 C s
44 -0.643346 2 O px 16 -0.284619 1 C py
Vector 15 Occ=0.000000D+00 E= 9.411362D-02
MO Center= -1.3D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.392419 5 H s 16 -3.152788 1 C py
14 2.927015 1 C s 62 -2.775236 3 H s
72 -2.775328 4 H s 17 2.404841 1 C pz
92 -1.396035 6 H s 43 -1.275776 2 O s
91 1.095396 6 H s 81 0.936042 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112882D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.718991 3 H s 72 -4.718920 4 H s
17 -3.472680 1 C pz 16 -2.648823 1 C py
61 1.181208 3 H s 71 -1.181186 4 H s
46 0.446134 2 O pz 45 0.340294 2 O py
13 -0.145849 1 C pz 12 -0.111247 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286402D-01
MO Center= -1.6D+00, 6.3D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.463985 1 C s 82 -4.494562 5 H s
62 -2.786911 3 H s 72 -2.786866 4 H s
43 -2.076176 2 O s 81 -1.374737 5 H s
15 -1.158996 1 C px 16 0.908608 1 C py
10 -0.693545 1 C s 17 -0.693049 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.746485D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.397310 1 C s 91 -2.084856 6 H s
81 1.500904 5 H s 39 1.490754 2 O s
10 -1.366948 1 C s 92 1.335971 6 H s
62 -0.857490 3 H s 72 -0.857935 4 H s
82 -0.646875 5 H s 12 -0.636068 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890774D-01
MO Center= -5.5D-01, 3.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.742659 5 H s 10 -3.380550 1 C s
14 -2.728007 1 C s 43 1.649370 2 O s
61 1.608598 3 H s 71 1.609355 4 H s
62 -1.311164 3 H s 72 -1.312250 4 H s
81 -1.276320 5 H s 12 1.251622 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896038D-01
MO Center= -1.1D+00, -5.3D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.091968 3 H s 72 -3.091628 4 H s
61 -2.266310 3 H s 71 2.265712 4 H s
13 1.493159 1 C pz 12 1.138713 1 C py
17 -0.779787 1 C pz 16 -0.594649 1 C py
60 -0.456905 3 H s 70 0.456860 4 H s
Vector 21 Occ=0.000000D+00 E= 1.980982D-01
MO Center= 5.0D-01, 3.4D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.089856 1 C s 10 5.792328 1 C s
43 -3.279274 2 O s 82 2.420103 5 H s
62 -2.246457 3 H s 72 -2.246224 4 H s
44 2.062154 2 O px 81 -2.041492 5 H s
16 -1.819474 1 C py 17 1.387965 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.196310D-01
MO Center= 6.0D-02, 1.2D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187271 1 C s 43 -4.087860 2 O s
91 3.267604 6 H s 10 2.482622 1 C s
82 -2.237912 5 H s 81 -1.522958 5 H s
61 -1.485317 3 H s 71 -1.485072 4 H s
39 1.457416 2 O s 11 -1.400259 1 C px
Vector 23 Occ=0.000000D+00 E= 2.248016D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.298248 3 H s 72 -2.298432 4 H s
17 -1.792528 1 C pz 46 1.554812 2 O pz
16 -1.367527 1 C py 45 1.186099 2 O py
42 -0.455121 2 O pz 41 -0.347214 2 O py
61 -0.268109 3 H s 71 0.268705 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526087D-01
MO Center= 3.1D-01, -8.1D-02, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.241016 1 C s 91 -5.281606 6 H s
43 3.512475 2 O s 61 -2.805890 3 H s
71 -2.806050 4 H s 45 -2.762007 2 O py
10 2.658729 1 C s 46 2.107133 2 O pz
92 -1.495359 6 H s 62 -1.205244 3 H s
Vector 25 Occ=0.000000D+00 E= 2.771955D-01
MO Center= -2.0D-01, 8.6D-02, -6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.001327 1 C s 81 -3.127365 5 H s
61 -2.305597 3 H s 71 -2.305610 4 H s
15 -2.175554 1 C px 62 -2.118274 3 H s
72 -2.118171 4 H s 44 -2.026642 2 O px
92 1.761325 6 H s 43 1.459989 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437478D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.403541 1 C s 43 -12.038568 2 O s
10 7.890849 1 C s 82 -2.805710 5 H s
91 2.711848 6 H s 44 2.521493 2 O px
81 -2.000900 5 H s 11 1.914221 1 C px
39 1.600088 2 O s 62 -1.425631 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274597D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.149593 5 H s 16 -1.926505 1 C py
10 -1.858364 1 C s 82 1.550883 5 H s
17 1.469409 1 C pz 14 1.280911 1 C s
80 -1.274846 5 H s 61 -1.005180 3 H s
71 -1.005267 4 H s 92 -0.928364 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363358D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.839118 3 H s 71 1.839072 4 H s
17 1.696846 1 C pz 16 1.294244 1 C py
62 -1.240023 3 H s 72 1.239980 4 H s
60 1.078832 3 H s 70 -1.078806 4 H s
13 -0.580328 1 C pz 12 -0.442632 1 C py
Vector 29 Occ=0.000000D+00 E= 5.226896D-01
MO Center= 2.8D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.370358 1 C s 91 -5.144770 6 H s
14 4.209909 1 C s 61 -2.118473 3 H s
71 -2.118356 4 H s 82 -1.840536 5 H s
81 1.706818 5 H s 12 -1.643192 1 C py
90 1.650684 6 H s 6 -1.542628 1 C s
Vector 30 Occ=0.000000D+00 E= 5.507529D-01
MO Center= -1.0D+00, 2.6D-02, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.515754 1 C s 6 -6.023858 1 C s
43 -4.873757 2 O s 24 -3.432810 1 C dxx
61 -3.359646 3 H s 71 -3.359699 4 H s
27 -3.082460 1 C dyy 29 -3.072441 1 C dzz
81 -2.800716 5 H s 14 2.762448 1 C s
Vector 31 Occ=0.000000D+00 E= 5.572080D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.098339 1 C s 14 8.264201 1 C s
43 -6.943247 2 O s 11 4.455105 1 C px
39 -3.159393 2 O s 6 -2.557602 1 C s
44 2.485645 2 O px 91 1.573561 6 H s
29 -1.530368 1 C dzz 27 -1.504730 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613082D-01
MO Center= -1.1D+00, -1.1D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.579769 3 H s 72 -2.580774 4 H s
13 2.084219 1 C pz 61 -1.906019 3 H s
71 1.905152 4 H s 12 1.590095 1 C py
17 -1.372572 1 C pz 16 -1.047047 1 C py
26 -0.787007 1 C dxz 60 -0.663748 3 H s
Vector 33 Occ=0.000000D+00 E= 5.887591D-01
MO Center= -2.7D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.924394 5 H s 91 -2.570660 6 H s
12 2.124901 1 C py 10 2.023236 1 C s
13 -1.620698 1 C pz 61 1.466675 3 H s
71 1.466788 4 H s 62 -1.362563 3 H s
72 -1.362640 4 H s 16 -1.322571 1 C py
Vector 34 Occ=0.000000D+00 E= 6.087511D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.740564 1 C pz 12 2.088621 1 C py
61 -1.922611 3 H s 71 1.924411 4 H s
62 1.326100 3 H s 72 -1.324006 4 H s
60 -1.129879 3 H s 70 1.128803 4 H s
77 0.597262 4 H py 68 0.591679 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.109841D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.302255 1 C s 10 3.333501 1 C s
81 -3.338348 5 H s 12 1.760305 1 C py
62 -1.574793 3 H s 72 -1.576334 4 H s
61 -1.456587 3 H s 71 -1.454357 4 H s
91 -1.399139 6 H s 13 -1.340161 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.760326D-01
MO Center= -3.2D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.411687 1 C s 6 -3.905109 1 C s
43 -3.845242 2 O s 14 -3.492486 1 C s
11 2.351361 1 C px 29 -2.229376 1 C dzz
27 -2.205093 1 C dyy 39 -1.965837 2 O s
24 -1.798478 1 C dxx 44 1.684611 2 O px
Vector 37 Occ=0.000000D+00 E= 7.087196D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878863 6 H pz 97 0.670458 6 H py
62 -0.466119 3 H s 72 0.466206 4 H s
60 -0.433368 3 H s 70 0.433310 4 H s
17 0.384695 1 C pz 27 -0.373155 1 C dyy
29 0.372809 1 C dzz 46 -0.327523 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.239968D-01
MO Center= 3.7D-01, -1.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.131077 1 C s 43 -2.844541 2 O s
39 2.336861 2 O s 6 -1.883256 1 C s
90 -1.883989 6 H s 91 1.639737 6 H s
41 -1.619261 2 O py 45 1.464412 2 O py
80 1.378157 5 H s 27 -1.231039 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.707461D-01
MO Center= -1.0D+00, -1.9D-03, 1.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777397 3 H py 78 0.724356 4 H pz
88 -0.551784 5 H pz 87 -0.420880 5 H py
77 -0.298086 4 H py 60 -0.097866 3 H s
70 0.097884 4 H s 68 -0.095996 3 H pz
27 -0.092157 1 C dyy 29 0.092193 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676477D-01
MO Center= -7.1D-02, 5.1D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.810052 2 O s 90 -2.831903 6 H s
41 -1.991891 2 O py 43 -1.711037 2 O s
42 1.519459 2 O pz 80 1.165900 5 H s
97 -1.089852 6 H py 28 1.050496 1 C dyz
98 0.831396 6 H pz 45 0.694385 2 O py
Vector 41 Occ=0.000000D+00 E= 1.016886D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.448677 1 C s 14 5.077509 1 C s
43 -4.443023 2 O s 40 3.301381 2 O px
11 2.768551 1 C px 61 -1.154159 3 H s
71 -1.154161 4 H s 81 -1.118933 5 H s
24 1.085383 1 C dxx 82 -1.002743 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029258D+00
MO Center= -6.8D-01, 4.8D-03, -3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.714491 1 C pz 12 1.307882 1 C py
60 -0.822594 3 H s 70 0.822637 4 H s
66 -0.676560 3 H px 76 0.676579 4 H px
88 -0.607030 5 H pz 61 -0.466958 3 H s
71 0.466990 4 H s 87 -0.463050 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074566D+00
MO Center= 2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.466828 2 O s 43 -6.196868 2 O s
14 4.283505 1 C s 35 -2.766198 2 O s
40 -1.772125 2 O px 91 1.658427 6 H s
53 -1.350451 2 O dxx 56 -1.321412 2 O dyy
58 -1.294482 2 O dzz 11 -1.236426 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095311D+00
MO Center= -1.5D-01, -3.1D-02, 2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.910980 1 C dxz 60 1.484429 3 H s
70 -1.484426 4 H s 25 1.457632 1 C dxy
42 -1.111968 2 O pz 41 -0.848134 2 O py
27 0.795258 1 C dyy 29 -0.795321 1 C dzz
61 -0.747735 3 H s 71 0.747660 4 H s
Vector 45 Occ=0.000000D+00 E= 1.132394D+00
MO Center= -8.2D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.457566 2 O s 11 2.432387 1 C px
40 1.398083 2 O px 86 -1.339028 5 H px
12 1.081822 1 C py 29 1.079128 1 C dzz
27 1.047268 1 C dyy 6 0.987578 1 C s
66 -0.886686 3 H px 35 0.881061 2 O s
Vector 46 Occ=0.000000D+00 E= 1.132548D+00
MO Center= 3.6D-01, 4.2D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.342818 2 O pz 13 1.223871 1 C pz
62 1.192525 3 H s 72 -1.188098 4 H s
17 -1.174159 1 C pz 60 -1.168973 3 H s
70 1.171888 4 H s 41 -1.019742 2 O py
12 0.921305 1 C py 16 -0.894512 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164148D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.941108 2 O s 80 -2.378881 5 H s
90 -2.289777 6 H s 41 -2.147051 2 O py
28 -2.053383 1 C dyz 12 1.789771 1 C py
43 1.685593 2 O s 42 1.637595 2 O pz
82 1.556714 5 H s 10 -1.486131 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209936D+00
MO Center= -5.5D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.725439 1 C s 43 -2.819213 2 O s
14 2.572841 1 C s 12 2.087637 1 C py
11 1.782963 1 C px 40 1.709496 2 O px
13 -1.592570 1 C pz 81 -1.454180 5 H s
27 -1.264724 1 C dyy 39 -1.223115 2 O s
Vector 49 Occ=0.000000D+00 E= 1.276464D+00
MO Center= -2.4D-01, -1.0D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.889331 1 C s 14 4.321834 1 C s
11 3.694981 1 C px 43 -3.557891 2 O s
39 -2.582508 2 O s 6 -2.200983 1 C s
27 -1.805853 1 C dyy 29 -1.796580 1 C dzz
44 1.392534 2 O px 80 1.368339 5 H s
Vector 50 Occ=0.000000D+00 E= 1.313632D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.405526 1 C dxz 13 1.288648 1 C pz
27 1.289809 1 C dyy 29 -1.289853 1 C dzz
88 -1.255169 5 H pz 25 -1.072068 1 C dxy
12 0.982966 1 C py 87 -0.957426 5 H py
67 -0.784050 3 H py 78 -0.753015 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.353844D+00
MO Center= -2.5D-01, -7.4D-02, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.783225 6 H s 28 -2.484188 1 C dyz
10 -2.160147 1 C s 25 2.003866 1 C dxy
26 -1.528522 1 C dxz 43 -1.492275 2 O s
39 1.339941 2 O s 90 -1.282137 6 H s
41 -1.251375 2 O py 45 1.236940 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417261D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.894712 1 C s 39 2.805477 2 O s
80 2.675701 5 H s 6 -2.477684 1 C s
12 -2.278177 1 C py 27 -2.014069 1 C dyy
29 -2.014072 1 C dzz 61 -1.746980 3 H s
71 -1.747048 4 H s 13 1.737700 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443343D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.541446 3 H s 70 3.541401 4 H s
13 3.255836 1 C pz 12 2.483507 1 C py
61 -2.177601 3 H s 71 2.177600 4 H s
68 2.046556 3 H pz 26 -1.990683 1 C dxz
77 1.937847 4 H py 9 1.736296 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470672D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.724580 1 C s 80 -3.274540 5 H s
28 -3.098872 1 C dyz 39 2.576631 2 O s
81 -2.134549 5 H s 14 1.980356 1 C s
29 -1.924919 1 C dzz 12 1.876959 1 C py
6 -1.866116 1 C s 60 1.825916 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516288D+00
MO Center= -3.5D-01, -1.3D-02, 9.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.848069 1 C s 6 -9.174703 1 C s
27 -6.829385 1 C dyy 29 -6.758832 1 C dzz
24 -6.196687 1 C dxx 43 -4.611806 2 O s
60 2.806445 3 H s 70 2.806469 4 H s
80 2.670070 5 H s 11 1.625539 1 C px
Vector 56 Occ=0.000000D+00 E= 1.541816D+00
MO Center= -9.4D-01, -5.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.956727 1 C s 10 3.368628 1 C s
60 -2.825671 3 H s 70 -2.825780 4 H s
11 -2.405706 1 C px 14 2.151650 1 C s
80 -2.109533 5 H s 61 -2.070228 3 H s
71 -2.070238 4 H s 81 -1.968595 5 H s
Vector 57 Occ=0.000000D+00 E= 1.853379D+00
MO Center= 6.4D-01, -4.4D-02, 3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.978022 2 O dyy 58 -0.978023 2 O dzz
60 -0.956862 3 H s 70 0.956699 4 H s
27 -0.730412 1 C dyy 29 0.730531 1 C dzz
98 0.631926 6 H pz 13 0.617082 1 C pz
57 0.536024 2 O dyz 42 -0.496038 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.986059D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.144789 1 C dxy 39 1.719856 2 O s
26 -1.635834 1 C dxz 10 1.454013 1 C s
54 1.437769 2 O dxy 41 -1.420448 2 O py
90 -1.373625 6 H s 57 -1.200177 2 O dyz
55 -1.096589 2 O dxz 42 1.083467 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.016198D+00
MO Center= 2.6D-01, 6.1D-02, -4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.477721 1 C dxz 25 1.889830 1 C dxy
55 1.723527 2 O dxz 54 1.314574 2 O dxy
42 -0.897958 2 O pz 41 -0.684877 2 O py
60 0.629256 3 H s 70 -0.629250 4 H s
77 -0.535841 4 H py 68 -0.520386 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.191068D+00
MO Center= 4.0D-01, -6.0D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.950512 2 O s 40 -2.729968 2 O px
11 -1.784364 1 C px 6 -1.748069 1 C s
24 -1.671219 1 C dxx 10 -1.487768 1 C s
14 -1.493649 1 C s 58 -1.288655 2 O dzz
56 -1.206447 2 O dyy 35 -1.171472 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280201D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.457342 2 O s 90 -7.489224 6 H s
41 -3.142647 2 O py 42 2.397339 2 O pz
97 -2.279145 6 H py 57 -2.172511 2 O dyz
98 1.738601 6 H pz 6 -1.659209 1 C s
10 1.631244 1 C s 43 -1.611001 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582730D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.636937 3 H s 70 -2.637120 4 H s
13 -1.253419 1 C pz 59 -1.114030 3 H s
69 1.114108 4 H s 12 -0.956266 1 C py
68 -0.858056 3 H pz 77 -0.819057 4 H py
9 -0.703813 1 C pz 17 0.649245 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593761D+00
MO Center= 1.9D-01, -9.5D-03, 7.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.276469 5 H s 39 1.650764 2 O s
14 1.416424 1 C s 40 1.351543 2 O px
10 1.312681 1 C s 53 -1.180256 2 O dxx
57 -1.031966 2 O dyz 41 -0.975709 2 O py
11 0.948431 1 C px 90 -0.894190 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773339D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.702460 5 H s 90 -2.485648 6 H s
10 -1.810011 1 C s 14 -1.512628 1 C s
43 1.494527 2 O s 12 -1.287022 1 C py
6 -1.276351 1 C s 79 -1.250859 5 H s
87 -1.046837 5 H py 13 0.981671 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.991110D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.758565 3 H s 70 -4.758617 4 H s
6 4.562575 1 C s 14 -3.884670 1 C s
39 -3.229035 2 O s 80 -2.953350 5 H s
24 2.524451 1 C dxx 29 2.415146 1 C dzz
27 2.363807 1 C dyy 43 1.608421 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122484D+00
MO Center= 4.5D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.587683 2 O s 43 -3.759015 2 O s
80 2.987435 5 H s 14 2.480637 1 C s
56 -1.817781 2 O dyy 58 -1.722896 2 O dzz
6 -1.711201 1 C s 10 1.677908 1 C s
53 -1.401848 2 O dxx 91 1.339341 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165090D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.922695 3 H s 70 -1.922553 4 H s
13 -1.097623 1 C pz 26 0.887423 1 C dxz
12 -0.837168 1 C py 27 0.727215 1 C dyy
29 -0.727269 1 C dzz 20 -0.695497 1 C dxz
25 0.676853 1 C dxy 9 -0.638764 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228820D+00
MO Center= -3.7D-01, 6.7D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.683760 2 O s 10 1.893830 1 C s
43 -1.887947 2 O s 90 -1.280486 6 H s
14 1.260573 1 C s 28 -1.201592 1 C dyz
6 -1.151469 1 C s 60 0.954668 3 H s
70 0.954772 4 H s 29 -0.881680 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303261D+00
MO Center= -6.8D-01, -3.4D-03, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326573 1 C dxz 20 -1.092636 1 C dxz
25 1.011798 1 C dxy 19 -0.833313 1 C dxy
27 -0.677880 1 C dyy 29 0.677691 1 C dzz
21 0.497764 1 C dyy 23 -0.497739 1 C dzz
28 -0.371640 1 C dyz 42 -0.355356 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387332D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.861695 2 O s 28 -1.696419 1 C dyz
90 -1.371165 6 H s 25 1.243223 1 C dxy
22 1.081235 1 C dyz 19 -0.991308 1 C dxy
26 -0.948276 1 C dxz 41 -0.882573 2 O py
80 -0.880021 5 H s 20 0.756133 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.451502D+00
MO Center= -5.2D-01, 6.6D-03, -5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.634381 2 O s 10 -3.002534 1 C s
11 -2.502050 1 C px 7 -2.248275 1 C px
6 2.180126 1 C s 29 1.845026 1 C dzz
60 -1.825692 3 H s 70 -1.825713 4 H s
27 1.795248 1 C dyy 80 -1.771353 5 H s
Vector 72 Occ=0.000000D+00 E= 3.575957D+00
MO Center= -5.4D-01, -8.3D-03, 6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.065448 5 H s 8 -2.600160 1 C py
28 2.094888 1 C dyz 60 -2.009389 3 H s
70 -2.007881 4 H s 9 1.984400 1 C pz
12 -1.628713 1 C py 13 1.243077 1 C pz
25 1.216921 1 C dxy 87 -1.105682 5 H py
Vector 73 Occ=0.000000D+00 E= 3.581647D+00
MO Center= -7.0D-01, -2.8D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.289199 3 H s 70 -3.290110 4 H s
9 -2.831606 1 C pz 8 -2.160846 1 C py
13 -2.022447 1 C pz 12 -1.543285 1 C py
68 -1.476738 3 H pz 77 -1.421048 4 H py
26 1.353769 1 C dxz 5 1.115796 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.656834D+00
MO Center= -2.9D-01, 4.4D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.383851 1 C px 39 -1.858138 2 O s
80 1.840562 5 H s 40 1.673373 2 O px
53 -1.050165 2 O dxx 11 1.024018 1 C px
90 0.907350 6 H s 3 -0.870835 1 C px
87 -0.843755 5 H py 14 -0.798457 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806934D+00
MO Center= -5.1D-01, -2.9D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577339 5 H pz 64 0.565641 3 H py
75 0.517551 4 H pz 95 -0.496435 6 H pz
67 -0.458035 3 H py 84 -0.440378 5 H py
78 -0.432077 4 H pz 94 -0.378690 6 H py
88 0.366491 5 H pz 60 0.326398 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830790D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808575 6 H pz 94 0.616817 6 H py
60 -0.527876 3 H s 70 0.527881 4 H s
64 0.478471 3 H py 98 -0.475871 6 H pz
75 0.457639 4 H pz 27 -0.424968 1 C dyy
29 0.424964 1 C dzz 13 0.392784 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.932450D+00
MO Center= -3.7D-01, 8.4D-02, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.029699 1 C py 86 -0.827650 5 H px
25 0.820488 1 C dxy 13 -0.785481 1 C pz
83 0.753994 5 H px 43 -0.741456 2 O s
28 -0.708537 1 C dyz 26 -0.626036 1 C dxz
80 -0.619361 5 H s 93 0.580501 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953218D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747418 3 H px 73 -0.747502 4 H px
26 0.699317 1 C dxz 9 -0.601333 1 C pz
25 0.533611 1 C dxy 60 0.526013 3 H s
70 -0.525923 4 H s 20 -0.485594 1 C dxz
66 -0.483096 3 H px 68 -0.482811 3 H pz
Vector 79 Occ=0.000000D+00 E= 4.093725D+00
MO Center= -1.1D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.327813 5 H s 28 1.222152 1 C dyz
39 -1.147390 2 O s 8 -0.996829 1 C py
10 0.916240 1 C s 93 -0.828759 6 H px
9 0.760458 1 C pz 90 0.673924 6 H s
11 0.618685 1 C px 91 -0.560037 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111499D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750326 5 H pz 88 -0.727596 5 H pz
13 0.594783 1 C pz 84 0.572327 5 H py
87 -0.555005 5 H py 27 0.534497 1 C dyy
29 -0.534510 1 C dzz 20 0.470664 1 C dxz
67 -0.464229 3 H py 78 -0.464851 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116397D+00
MO Center= -5.3D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.048528 1 C py 13 -0.800084 1 C pz
80 -0.712780 5 H s 75 -0.652372 4 H pz
64 0.641722 3 H py 67 -0.636312 3 H py
78 0.635629 4 H pz 93 0.590034 6 H px
19 0.530650 1 C dxy 43 -0.468639 2 O s
Vector 82 Occ=0.000000D+00 E= 4.148022D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447732 1 C s 11 1.447139 1 C px
14 0.848043 1 C s 28 -0.809182 1 C dyz
63 0.686677 3 H px 73 0.686689 4 H px
7 -0.649006 1 C px 66 -0.641134 3 H px
76 -0.641141 4 H px 86 -0.616289 5 H px
Vector 83 Occ=0.000000D+00 E= 4.263970D+00
MO Center= 5.8D-01, -2.3D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.554240 6 H s 39 1.413704 2 O s
57 0.874228 2 O dyz 94 0.857527 6 H py
6 -0.798541 1 C s 60 0.782974 3 H s
70 0.782987 4 H s 90 0.760992 6 H s
95 -0.654149 6 H pz 28 -0.650259 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.414262D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.733308 1 C s 6 1.191849 1 C s
39 -1.124398 2 O s 40 1.078819 2 O px
29 1.032982 1 C dzz 27 1.001695 1 C dyy
81 -1.004954 5 H s 61 -0.810121 3 H s
71 -0.810121 4 H s 24 0.793009 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.043763D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.128993 1 C pz 8 0.861188 1 C py
65 0.837951 3 H pz 60 -0.807772 3 H s
70 0.807773 4 H s 20 -0.775022 1 C dxz
74 0.775736 4 H py 19 -0.591189 1 C dxy
21 -0.576814 1 C dyy 23 0.576824 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082253D+00
MO Center= 7.6D-01, 4.4D-02, -3.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.239216 2 O pz 34 -1.009742 2 O pz
37 0.945307 2 O py 42 -0.841062 2 O pz
33 -0.770257 2 O py 41 -0.641614 2 O py
62 0.391836 3 H s 72 -0.391851 4 H s
17 -0.344350 1 C pz 46 0.340625 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.084199D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.227099 1 C py 22 -1.192254 1 C dyz
80 -1.145458 5 H s 9 -0.936013 1 C pz
84 0.792433 5 H py 19 -0.698404 1 C dxy
85 -0.604452 5 H pz 81 0.548879 5 H s
60 0.535875 3 H s 70 0.535854 4 H s
Vector 88 Occ=0.000000D+00 E= 5.560019D+00
MO Center= 4.8D-01, -2.7D-03, 2.1D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.332285 1 C s 36 -1.226915 2 O px
7 -1.163664 1 C px 32 0.917877 2 O px
37 -0.895917 2 O py 90 -0.784246 6 H s
38 0.683448 2 O pz 24 -0.660473 1 C dxx
53 0.659371 2 O dxx 33 0.597034 2 O py
Vector 89 Occ=0.000000D+00 E= 6.035127D+00
MO Center= 7.0D-01, -8.2D-02, 6.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.689126 6 H s 37 1.301417 2 O py
36 -1.148185 2 O px 57 1.129900 2 O dyz
38 -0.992756 2 O pz 33 -0.761441 2 O py
32 0.738148 2 O px 54 0.717753 2 O dxy
56 -0.689467 2 O dyy 94 0.674219 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957597D+00
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.942192 2 O dyy 52 -0.942191 2 O dzz
56 -0.573721 2 O dyy 58 0.573717 2 O dzz
51 0.516371 2 O dyz 57 -0.314426 2 O dyz
49 -0.310021 2 O dxz 60 0.271599 3 H s
70 -0.271533 4 H s 27 0.247236 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045705D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.565160 2 O dxz 48 1.193994 2 O dxy
55 -1.049861 2 O dxz 54 -0.800899 2 O dxy
26 -0.514996 1 C dxz 25 -0.392871 1 C dxy
13 -0.384138 1 C pz 42 0.340409 2 O pz
12 -0.293029 1 C py 60 0.267102 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102167D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.698344 2 O s 51 1.293530 2 O dyz
48 -1.190344 2 O dxy 90 -1.038910 6 H s
49 0.908099 2 O dxz 54 0.874541 2 O dxy
57 -0.873041 2 O dyz 41 -0.788019 2 O py
55 -0.667175 2 O dxz 10 0.612516 1 C s
Vector 93 Occ=0.000000D+00 E= 7.282089D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.204266 2 O s 6 -1.464905 1 C s
40 -1.066127 2 O px 24 -0.984532 1 C dxx
47 -0.940131 2 O dxx 90 -0.828618 6 H s
51 0.822177 2 O dyz 58 -0.765292 2 O dzz
48 0.756294 2 O dxy 7 -0.721840 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516958D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.910305 6 H s 40 -1.281679 2 O px
51 -1.220626 2 O dyz 57 1.121103 2 O dyz
41 0.976804 2 O py 6 -0.874930 1 C s
39 -0.810022 2 O s 48 -0.796016 2 O dxy
53 0.771368 2 O dxx 47 -0.749556 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839246D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.289475 1 C s 6 6.062278 1 C s
18 -3.206062 1 C dxx 21 -3.212602 1 C dyy
23 -3.213174 1 C dzz 27 -2.861846 1 C dyy
29 -2.866800 1 C dzz 24 -2.800842 1 C dxx
2 -1.825279 1 C s 43 -1.182094 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767420D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963824 2 O s 39 5.108731 2 O s
47 -3.303760 2 O dxx 50 -3.306588 2 O dyy
52 -3.313474 2 O dzz 53 -2.587250 2 O dxx
56 -2.539309 2 O dyy 58 -2.541650 2 O dzz
43 -2.222501 2 O s 31 -1.992662 2 O s
Vector 97 Occ=0.000000D+00 E= 3.521986D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.747119 1 C s 6 5.337547 1 C s
2 -4.513754 1 C s 27 -3.008446 1 C dyy
29 -3.006028 1 C dzz 24 -2.926711 1 C dxx
21 -2.755066 1 C dyy 23 -2.756361 1 C dzz
18 -2.731947 1 C dxx 1 2.541710 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676381D+01
MO Center= 7.5D-01, 5.7D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470433 2 O s 39 4.908938 2 O s
31 -4.297754 2 O s 30 2.704561 2 O s
43 -2.350266 2 O s 52 -2.308049 2 O dzz
47 -2.295757 2 O dxx 50 -2.303408 2 O dyy
53 -2.303986 2 O dxx 56 -2.239536 2 O dyy
center of mass
--------------
x = 0.11995849 y = 0.03206178 z = -0.02445838
moments of inertia (a.u.)
------------------
14.071213861038 1.558194855261 -1.188079237914
1.558194855261 73.056813011979 1.275092776380
-1.188079237914 1.275092776380 73.755669066739
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.366794 -0.184126 -0.184126 0.001459
1 0 1 0 -0.445918 -0.222188 -0.222188 -0.001542
1 0 0 1 0.340168 0.169489 0.169489 0.001190
2 2 0 0 -9.914036 -25.586059 -25.586059 41.258082
2 1 1 0 -1.296667 0.406924 0.406924 -2.110515
2 1 0 1 0.989133 -0.310256 -0.310256 1.609645
2 0 2 0 -9.373426 -8.325701 -8.325701 7.277976
2 0 1 1 -0.709510 0.258875 0.258875 -1.227259
2 0 0 2 -9.762310 -8.183817 -8.183817 6.605324
Line search:
step= 1.00 grad=-2.0D-06 hess= 1.4D-06 energy= -115.632036 mode=accept
new step= 1.00 predicted energy= -115.632036
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 -0.65986803 0.02560633 -0.01952700
2 O 8.0000 0.75141429 0.04938722 -0.03768116
3 H 1.0000 -1.06409666 0.17444862 0.98747748
4 H 1.0000 -1.06411093 -0.90622331 -0.42927618
5 H 1.0000 -0.99990585 0.84818439 -0.64696957
6 H 1.0000 1.07677920 -0.66596125 0.50800910
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.4509153292
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0014585790 -0.0015416472 0.0011896275
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 31.5
Time prior to 1st pass: 31.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320358700 -1.56D+02 7.54D-06 7.50D-07 32.1
d= 0,ls=0.0,diis 2 -115.6320357856 8.44D-08 4.55D-06 1.78D-06 32.5
Total DFT energy = -115.632035785591
One electron energy = -237.222637237338
Coulomb energy = 96.518973698628
Exchange-Corr. energy = -15.379287576127
Nuclear repulsion energy = 40.450915329246
Numeric. integr. density = 18.000001947492
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921008D+01
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464676 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026204D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056554 1 C s 6 0.025013 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054560D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520065 2 O s 39 0.296287 2 O s
31 -0.173010 2 O s 6 0.137789 1 C s
30 -0.112273 2 O s 89 0.092207 6 H s
7 0.070187 1 C px 90 0.067196 6 H s
2 -0.059191 1 C s 36 -0.049590 2 O px
Vector 4 Occ=2.000000D+00 E=-7.060690D-01
MO Center= -4.3D-01, 8.4D-03, -6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423208 1 C s 35 -0.157418 2 O s
2 -0.149546 1 C s 10 0.137674 1 C s
36 -0.130443 2 O px 39 -0.112277 2 O s
80 0.103609 5 H s 60 0.102685 3 H s
70 0.102686 4 H s 1 -0.099196 1 C s
Vector 5 Occ=2.000000D+00 E=-5.289966D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190630 6 H s 37 0.186720 2 O py
36 -0.173483 2 O px 7 0.162791 1 C px
39 0.144183 2 O s 38 -0.142436 2 O pz
89 -0.129910 6 H s 33 0.127998 2 O py
32 -0.114650 2 O px 35 0.113278 2 O s
Vector 6 Occ=2.000000D+00 E=-4.564673D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217453 1 C pz 60 0.179411 3 H s
70 -0.179417 4 H s 8 0.165879 1 C py
38 0.154097 2 O pz 5 0.148253 1 C pz
42 0.126816 2 O pz 59 0.119572 3 H s
69 -0.119577 4 H s 37 0.117551 2 O py
Vector 7 Occ=2.000000D+00 E=-4.441304D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248569 2 O px 80 0.207493 5 H s
40 0.189958 2 O px 7 -0.173642 1 C px
32 0.164729 2 O px 8 0.161091 1 C py
79 0.139305 5 H s 9 -0.122882 1 C pz
39 0.118025 2 O s 3 -0.113358 1 C px
Vector 8 Occ=2.000000D+00 E=-3.534177D-01
MO Center= 6.8D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230139 2 O s 37 0.210344 2 O py
80 -0.180526 5 H s 38 -0.160460 2 O pz
41 0.159406 2 O py 90 -0.154627 6 H s
35 0.149455 2 O s 8 -0.147559 1 C py
36 0.145807 2 O px 33 0.143946 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924825D-01
MO Center= 3.1D-01, -3.7D-02, 2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314585 2 O pz 42 0.290899 2 O pz
37 0.239977 2 O py 41 0.221908 2 O py
34 0.211437 2 O pz 33 0.161292 2 O py
60 -0.140808 3 H s 70 0.140814 4 H s
61 -0.104538 3 H s 71 0.104544 4 H s
Vector 10 Occ=0.000000D+00 E=-1.601515D-03
MO Center= 7.5D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.316123 1 C s 62 -1.076139 3 H s
72 -1.076102 4 H s 92 -0.872193 6 H s
82 -0.813435 5 H s 10 0.550484 1 C s
91 -0.361291 6 H s 81 -0.352908 5 H s
61 -0.287979 3 H s 71 -0.287976 4 H s
Vector 11 Occ=0.000000D+00 E= 2.110679D-02
MO Center= -8.7D-01, -9.4D-02, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.851248 1 C s 82 -1.379022 5 H s
43 -1.106396 2 O s 92 1.096820 6 H s
62 -1.056476 3 H s 72 -1.056523 4 H s
91 0.326867 6 H s 10 0.245565 1 C s
11 0.174636 1 C px 6 0.159608 1 C s
Vector 12 Occ=0.000000D+00 E= 4.193406D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.416688 3 H s 72 -3.416652 4 H s
17 -0.940371 1 C pz 16 -0.717279 1 C py
61 -0.141652 3 H s 71 0.141651 4 H s
46 0.096774 2 O pz 9 -0.074080 1 C pz
45 0.073811 2 O py 5 -0.059834 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.700138D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.560239 5 H s 62 -1.639214 3 H s
72 -1.639288 4 H s 16 -0.682101 1 C py
17 0.520273 1 C pz 15 0.423762 1 C px
43 -0.292423 2 O s 10 0.283069 1 C s
91 -0.263801 6 H s 81 -0.200755 5 H s
Vector 14 Occ=0.000000D+00 E= 8.016884D-02
MO Center= 2.5D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.932812 6 H s 15 -2.530455 1 C px
14 -2.005300 1 C s 43 1.919271 2 O s
62 -1.464108 3 H s 72 -1.464036 4 H s
82 1.264138 5 H s 10 -0.715104 1 C s
44 -0.643307 2 O px 16 -0.284657 1 C py
Vector 15 Occ=0.000000D+00 E= 9.411333D-02
MO Center= -1.2D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.392412 5 H s 16 -3.152669 1 C py
14 2.926650 1 C s 62 -2.775076 3 H s
72 -2.775168 4 H s 17 2.404750 1 C pz
92 -1.396121 6 H s 43 -1.275749 2 O s
91 1.095613 6 H s 81 0.935964 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112893D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.719023 3 H s 72 -4.718951 4 H s
17 -3.472643 1 C pz 16 -2.648795 1 C py
61 1.181159 3 H s 71 -1.181136 4 H s
46 0.446049 2 O pz 45 0.340229 2 O py
13 -0.145777 1 C pz 12 -0.111191 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286456D-01
MO Center= -1.6D+00, 6.3D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.464117 1 C s 82 -4.494684 5 H s
62 -2.786709 3 H s 72 -2.786665 4 H s
43 -2.076204 2 O s 81 -1.374893 5 H s
15 -1.158946 1 C px 16 0.908691 1 C py
10 -0.693304 1 C s 17 -0.693112 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.746393D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.399187 1 C s 91 -2.085238 6 H s
81 1.499760 5 H s 39 1.491009 2 O s
10 -1.367201 1 C s 92 1.336158 6 H s
62 -0.859271 3 H s 72 -0.859716 4 H s
82 -0.644647 5 H s 12 -0.635422 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890827D-01
MO Center= -5.5D-01, 3.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.740057 5 H s 10 -3.385090 1 C s
14 -2.733506 1 C s 43 1.652203 2 O s
61 1.609322 3 H s 71 1.610060 4 H s
62 -1.308683 3 H s 72 -1.309742 4 H s
81 -1.275400 5 H s 12 1.251576 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896166D-01
MO Center= -1.1D+00, -5.3D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.091320 3 H s 72 -3.090993 4 H s
61 -2.266394 3 H s 71 2.265809 4 H s
13 1.493285 1 C pz 12 1.138817 1 C py
17 -0.779311 1 C pz 16 -0.594292 1 C py
60 -0.456939 3 H s 70 0.456896 4 H s
Vector 21 Occ=0.000000D+00 E= 1.980917D-01
MO Center= 5.0D-01, 3.4D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.085077 1 C s 10 5.788714 1 C s
43 -3.276799 2 O s 82 2.424552 5 H s
62 -2.247506 3 H s 72 -2.247273 4 H s
44 2.061228 2 O px 81 -2.042585 5 H s
16 -1.820422 1 C py 17 1.388688 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.196297D-01
MO Center= 6.0D-02, 1.2D-01, -9.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.185670 1 C s 43 -4.088788 2 O s
91 3.268272 6 H s 10 2.483111 1 C s
82 -2.237623 5 H s 81 -1.522545 5 H s
61 -1.484941 3 H s 71 -1.484695 4 H s
39 1.457553 2 O s 11 -1.400091 1 C px
Vector 23 Occ=0.000000D+00 E= 2.247885D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.299026 3 H s 72 -2.299210 4 H s
17 -1.792869 1 C pz 46 1.554753 2 O pz
16 -1.367787 1 C py 45 1.186054 2 O py
42 -0.455086 2 O pz 41 -0.347187 2 O py
61 -0.268453 3 H s 71 0.269048 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526081D-01
MO Center= 3.1D-01, -8.1D-02, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.240373 1 C s 91 -5.281069 6 H s
43 3.511781 2 O s 61 -2.805915 3 H s
71 -2.806076 4 H s 45 -2.761876 2 O py
10 2.659092 1 C s 46 2.107033 2 O pz
92 -1.495754 6 H s 62 -1.204740 3 H s
Vector 25 Occ=0.000000D+00 E= 2.771872D-01
MO Center= -2.0D-01, 8.6D-02, -6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.003157 1 C s 81 -3.127937 5 H s
61 -2.306157 3 H s 71 -2.306170 4 H s
15 -2.175430 1 C px 62 -2.118450 3 H s
72 -2.118347 4 H s 44 -2.026418 2 O px
92 1.760917 6 H s 43 1.459847 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437377D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.404046 1 C s 43 -12.038856 2 O s
10 7.891667 1 C s 82 -2.805830 5 H s
91 2.711931 6 H s 44 2.521694 2 O px
81 -2.001081 5 H s 11 1.914252 1 C px
39 1.599935 2 O s 62 -1.425624 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274701D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.149485 5 H s 16 -1.926411 1 C py
10 -1.858782 1 C s 82 1.550776 5 H s
17 1.469337 1 C pz 14 1.280977 1 C s
80 -1.274879 5 H s 61 -1.005130 3 H s
71 -1.005217 4 H s 92 -0.928362 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363472D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.839032 3 H s 71 1.838986 4 H s
17 1.696776 1 C pz 16 1.294190 1 C py
62 -1.239990 3 H s 72 1.239947 4 H s
60 1.078891 3 H s 70 -1.078865 4 H s
13 -0.580442 1 C pz 12 -0.442719 1 C py
Vector 29 Occ=0.000000D+00 E= 5.226850D-01
MO Center= 2.8D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.371025 1 C s 91 -5.145674 6 H s
14 4.210289 1 C s 61 -2.118219 3 H s
71 -2.118102 4 H s 82 -1.839536 5 H s
81 1.706241 5 H s 90 1.650888 6 H s
12 -1.642492 1 C py 6 -1.542784 1 C s
Vector 30 Occ=0.000000D+00 E= 5.507698D-01
MO Center= -1.0D+00, 2.5D-02, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.523438 1 C s 6 -6.026087 1 C s
43 -4.879451 2 O s 24 -3.433454 1 C dxx
61 -3.360310 3 H s 71 -3.360362 4 H s
27 -3.083786 1 C dyy 29 -3.073796 1 C dzz
81 -2.801624 5 H s 14 2.768453 1 C s
Vector 31 Occ=0.000000D+00 E= 5.572172D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.082190 1 C s 14 8.261979 1 C s
43 -6.938960 2 O s 11 4.455690 1 C px
39 -3.160402 2 O s 6 -2.552579 1 C s
44 2.484352 2 O px 91 1.572716 6 H s
29 -1.527806 1 C dzz 27 -1.502167 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613284D-01
MO Center= -1.1D+00, -1.1D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.579602 3 H s 72 -2.580605 4 H s
13 2.083985 1 C pz 61 -1.905792 3 H s
71 1.904928 4 H s 12 1.589915 1 C py
17 -1.372529 1 C pz 16 -1.047015 1 C py
26 -0.786998 1 C dxz 60 -0.663696 3 H s
Vector 33 Occ=0.000000D+00 E= 5.887611D-01
MO Center= -2.7D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.924713 5 H s 91 -2.568914 6 H s
12 2.125085 1 C py 10 2.019606 1 C s
13 -1.620837 1 C pz 61 1.467537 3 H s
71 1.467651 4 H s 62 -1.362465 3 H s
72 -1.362542 4 H s 16 -1.322614 1 C py
Vector 34 Occ=0.000000D+00 E= 6.087641D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.740772 1 C pz 12 2.088778 1 C py
61 -1.922838 3 H s 71 1.924640 4 H s
62 1.326224 3 H s 72 -1.324127 4 H s
60 -1.129965 3 H s 70 1.128888 4 H s
77 0.597304 4 H py 68 0.591726 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.109941D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.301735 1 C s 10 3.334676 1 C s
81 -3.338743 5 H s 12 1.760709 1 C py
62 -1.574938 3 H s 72 -1.576481 4 H s
61 -1.456303 3 H s 71 -1.454070 4 H s
91 -1.399366 6 H s 13 -1.340466 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.760385D-01
MO Center= -3.2D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.411198 1 C s 6 -3.904993 1 C s
43 -3.845026 2 O s 14 -3.492600 1 C s
11 2.351478 1 C px 29 -2.229340 1 C dzz
27 -2.205038 1 C dyy 39 -1.965860 2 O s
24 -1.798399 1 C dxx 44 1.684685 2 O px
Vector 37 Occ=0.000000D+00 E= 7.087043D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878857 6 H pz 97 0.670453 6 H py
62 -0.466201 3 H s 72 0.466288 4 H s
60 -0.433245 3 H s 70 0.433187 4 H s
17 0.384743 1 C pz 27 -0.373089 1 C dyy
29 0.372743 1 C dzz 46 -0.327515 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.239865D-01
MO Center= 3.7D-01, -1.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.131312 1 C s 43 -2.844888 2 O s
39 2.336961 2 O s 6 -1.883306 1 C s
90 -1.884176 6 H s 91 1.639909 6 H s
41 -1.619386 2 O py 45 1.464522 2 O py
80 1.378166 5 H s 27 -1.231069 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.707625D-01
MO Center= -1.0D+00, -1.9D-03, 1.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777394 3 H py 78 0.724353 4 H pz
88 -0.551793 5 H pz 87 -0.420887 5 H py
77 -0.298086 4 H py 60 -0.097853 3 H s
70 0.097871 4 H s 68 -0.095997 3 H pz
27 -0.092144 1 C dyy 29 0.092180 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676414D-01
MO Center= -7.1D-02, 5.1D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.810207 2 O s 90 -2.832003 6 H s
41 -1.992003 2 O py 43 -1.711101 2 O s
42 1.519545 2 O pz 80 1.165617 5 H s
97 -1.089874 6 H py 28 1.050266 1 C dyz
98 0.831413 6 H pz 45 0.694373 2 O py
Vector 41 Occ=0.000000D+00 E= 1.016853D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.448386 1 C s 14 5.077926 1 C s
43 -4.443892 2 O s 40 3.301071 2 O px
11 2.767987 1 C px 61 -1.154143 3 H s
71 -1.154145 4 H s 81 -1.119047 5 H s
24 1.085016 1 C dxx 82 -1.002868 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029257D+00
MO Center= -6.8D-01, 4.8D-03, -3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.714128 1 C pz 12 1.307605 1 C py
60 -0.822401 3 H s 70 0.822444 4 H s
66 -0.676475 3 H px 76 0.676493 4 H px
88 -0.606990 5 H pz 61 -0.466916 3 H s
71 0.466949 4 H s 87 -0.463020 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074547D+00
MO Center= 2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.466353 2 O s 43 -6.196391 2 O s
14 4.283024 1 C s 35 -2.766045 2 O s
40 -1.772686 2 O px 91 1.658411 6 H s
53 -1.350359 2 O dxx 56 -1.321333 2 O dyy
58 -1.294388 2 O dzz 11 -1.236681 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095310D+00
MO Center= -1.5D-01, -3.1D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.910975 1 C dxz 60 1.483671 3 H s
70 -1.483668 4 H s 25 1.457628 1 C dxy
42 -1.112730 2 O pz 41 -0.848715 2 O py
27 0.794768 1 C dyy 29 -0.794832 1 C dzz
61 -0.747609 3 H s 71 0.747534 4 H s
Vector 45 Occ=0.000000D+00 E= 1.132404D+00
MO Center= -8.2D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.457924 2 O s 11 2.432308 1 C px
40 1.398118 2 O px 86 -1.339005 5 H px
12 1.084079 1 C py 29 1.081478 1 C dzz
27 1.044784 1 C dyy 6 0.987605 1 C s
66 -0.887413 3 H px 35 0.881115 2 O s
Vector 46 Occ=0.000000D+00 E= 1.132515D+00
MO Center= 3.6D-01, 4.2D-02, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.342903 2 O pz 13 1.226786 1 C pz
62 1.193394 3 H s 72 -1.187257 4 H s
17 -1.174399 1 C pz 60 -1.169434 3 H s
70 1.173560 4 H s 41 -1.018148 2 O py
12 0.918855 1 C py 16 -0.894320 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164146D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.940719 2 O s 80 -2.379075 5 H s
90 -2.289594 6 H s 41 -2.146916 2 O py
28 -2.053433 1 C dyz 12 1.790270 1 C py
43 1.684362 2 O s 42 1.637492 2 O pz
82 1.556598 5 H s 10 -1.485591 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209944D+00
MO Center= -5.5D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.725687 1 C s 43 -2.819498 2 O s
14 2.573217 1 C s 12 2.087415 1 C py
11 1.783022 1 C px 40 1.709618 2 O px
13 -1.592401 1 C pz 81 -1.454256 5 H s
27 -1.264795 1 C dyy 39 -1.223201 2 O s
Vector 49 Occ=0.000000D+00 E= 1.276457D+00
MO Center= -2.4D-01, -1.0D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.889058 1 C s 14 4.322193 1 C s
11 3.695384 1 C px 43 -3.558167 2 O s
39 -2.583287 2 O s 6 -2.200546 1 C s
27 -1.805591 1 C dyy 29 -1.796314 1 C dzz
44 1.392439 2 O px 80 1.368271 5 H s
Vector 50 Occ=0.000000D+00 E= 1.313634D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.405519 1 C dxz 13 1.288702 1 C pz
27 1.289804 1 C dyy 29 -1.289848 1 C dzz
88 -1.255184 5 H pz 25 -1.072063 1 C dxy
12 0.983006 1 C py 87 -0.957437 5 H py
67 -0.784055 3 H py 78 -0.753015 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.353847D+00
MO Center= -2.5D-01, -7.4D-02, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.783532 6 H s 28 -2.483777 1 C dyz
10 -2.161311 1 C s 25 2.003825 1 C dxy
26 -1.528491 1 C dxz 43 -1.491929 2 O s
39 1.339378 2 O s 90 -1.281860 6 H s
41 -1.251190 2 O py 45 1.236949 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417264D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.895041 1 C s 39 2.806386 2 O s
80 2.674436 5 H s 6 -2.477892 1 C s
12 -2.277504 1 C py 27 -2.013987 1 C dyy
29 -2.014403 1 C dzz 61 -1.746816 3 H s
71 -1.746884 4 H s 13 1.737187 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443369D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.541440 3 H s 70 3.541395 4 H s
13 3.255792 1 C pz 12 2.483474 1 C py
61 -2.177570 3 H s 71 2.177569 4 H s
68 2.046550 3 H pz 26 -1.990647 1 C dxz
77 1.937842 4 H py 9 1.736327 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470680D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.717966 1 C s 80 -3.275844 5 H s
28 -3.099371 1 C dyz 39 2.575751 2 O s
81 -2.134587 5 H s 14 1.979603 1 C s
29 -1.923227 1 C dzz 12 1.877771 1 C py
6 -1.863998 1 C s 60 1.826038 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516299D+00
MO Center= -3.5D-01, -1.3D-02, 9.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.849495 1 C s 6 -9.175677 1 C s
27 -6.829962 1 C dyy 29 -6.759562 1 C dzz
24 -6.197142 1 C dxx 43 -4.612108 2 O s
60 2.807046 3 H s 70 2.807071 4 H s
80 2.669965 5 H s 11 1.625917 1 C px
Vector 56 Occ=0.000000D+00 E= 1.541840D+00
MO Center= -9.4D-01, -5.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.955365 1 C s 10 3.371828 1 C s
60 -2.825227 3 H s 70 -2.825337 4 H s
11 -2.405522 1 C px 14 2.151854 1 C s
80 -2.109453 5 H s 61 -2.070448 3 H s
71 -2.070457 4 H s 81 -1.968799 5 H s
Vector 57 Occ=0.000000D+00 E= 1.853333D+00
MO Center= 6.4D-01, -4.4D-02, 3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.978017 2 O dyy 58 -0.978018 2 O dzz
60 -0.956943 3 H s 70 0.956780 4 H s
27 -0.730479 1 C dyy 29 0.730598 1 C dzz
98 0.631929 6 H pz 13 0.617117 1 C pz
57 0.536021 2 O dyz 42 -0.496016 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.986021D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.144872 1 C dxy 39 1.720203 2 O s
26 -1.635897 1 C dxz 10 1.454035 1 C s
54 1.437741 2 O dxy 41 -1.420580 2 O py
90 -1.373833 6 H s 57 -1.200223 2 O dyz
55 -1.096568 2 O dxz 42 1.083568 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.016160D+00
MO Center= 2.6D-01, 6.1D-02, -4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.477799 1 C dxz 25 1.889889 1 C dxy
55 1.723514 2 O dxz 54 1.314565 2 O dxy
42 -0.897996 2 O pz 41 -0.684905 2 O py
60 0.629240 3 H s 70 -0.629234 4 H s
77 -0.535857 4 H py 68 -0.520397 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.191036D+00
MO Center= 4.0D-01, -6.0D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.951209 2 O s 40 -2.730028 2 O px
11 -1.784390 1 C px 6 -1.748227 1 C s
24 -1.671340 1 C dxx 10 -1.487706 1 C s
14 -1.493588 1 C s 58 -1.288715 2 O dzz
56 -1.206479 2 O dyy 35 -1.171553 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280164D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.457101 2 O s 90 -7.489350 6 H s
41 -3.142708 2 O py 42 2.397386 2 O pz
97 -2.279194 6 H py 57 -2.172518 2 O dyz
98 1.738639 6 H pz 6 -1.659052 1 C s
10 1.631390 1 C s 43 -1.611093 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582753D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.636965 3 H s 70 -2.637149 4 H s
13 -1.253436 1 C pz 59 -1.114037 3 H s
69 1.114116 4 H s 12 -0.956280 1 C py
68 -0.858054 3 H pz 77 -0.819054 4 H py
9 -0.703822 1 C pz 17 0.649253 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593747D+00
MO Center= 1.9D-01, -9.6D-03, 7.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.276155 5 H s 39 1.650542 2 O s
14 1.416607 1 C s 40 1.351560 2 O px
10 1.312720 1 C s 53 -1.180379 2 O dxx
57 -1.031842 2 O dyz 41 -0.975425 2 O py
11 0.948418 1 C px 90 -0.893480 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773335D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.702526 5 H s 90 -2.485728 6 H s
10 -1.809921 1 C s 14 -1.512744 1 C s
43 1.494731 2 O s 12 -1.287094 1 C py
6 -1.276173 1 C s 79 -1.250917 5 H s
87 -1.046850 5 H py 13 0.981726 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.991128D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.758581 3 H s 70 -4.758632 4 H s
6 4.562664 1 C s 14 -3.884705 1 C s
39 -3.229101 2 O s 80 -2.953577 5 H s
24 2.524460 1 C dxx 29 2.415186 1 C dzz
27 2.363859 1 C dyy 43 1.608508 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122466D+00
MO Center= 4.5D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.589236 2 O s 43 -3.759626 2 O s
80 2.987032 5 H s 14 2.480830 1 C s
56 -1.818143 2 O dyy 58 -1.723242 2 O dzz
6 -1.711210 1 C s 10 1.678152 1 C s
53 -1.402179 2 O dxx 91 1.339668 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165129D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.922674 3 H s 70 -1.922532 4 H s
13 -1.097610 1 C pz 26 0.887419 1 C dxz
12 -0.837159 1 C py 27 0.727214 1 C dyy
29 -0.727269 1 C dzz 20 -0.695481 1 C dxz
25 0.676849 1 C dxy 9 -0.638776 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228839D+00
MO Center= -3.7D-01, 6.7D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.683179 2 O s 10 1.893094 1 C s
43 -1.886940 2 O s 90 -1.280584 6 H s
14 1.259829 1 C s 28 -1.201980 1 C dyz
6 -1.150795 1 C s 60 0.954452 3 H s
70 0.954555 4 H s 29 -0.881253 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303302D+00
MO Center= -6.8D-01, -3.4D-03, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326534 1 C dxz 20 -1.092632 1 C dxz
25 1.011768 1 C dxy 19 -0.833310 1 C dxy
27 -0.677850 1 C dyy 29 0.677661 1 C dzz
21 0.497747 1 C dyy 23 -0.497722 1 C dzz
28 -0.371624 1 C dyz 42 -0.355341 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387369D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.862091 2 O s 28 -1.696370 1 C dyz
90 -1.371119 6 H s 25 1.243098 1 C dxy
22 1.081157 1 C dyz 19 -0.991289 1 C dxy
26 -0.948181 1 C dxz 41 -0.882567 2 O py
80 -0.880418 5 H s 20 0.756119 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.451532D+00
MO Center= -5.2D-01, 6.6D-03, -5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.633163 2 O s 10 -3.002898 1 C s
11 -2.502074 1 C px 7 -2.248095 1 C px
6 2.180205 1 C s 29 1.845104 1 C dzz
60 -1.825625 3 H s 70 -1.825647 4 H s
27 1.795268 1 C dyy 80 -1.771346 5 H s
Vector 72 Occ=0.000000D+00 E= 3.576004D+00
MO Center= -5.4D-01, -8.3D-03, 6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.065112 5 H s 8 -2.600041 1 C py
28 2.094654 1 C dyz 60 -2.009424 3 H s
70 -2.007918 4 H s 9 1.984307 1 C pz
12 -1.628597 1 C py 13 1.242987 1 C pz
25 1.216947 1 C dxy 87 -1.105575 5 H py
Vector 73 Occ=0.000000D+00 E= 3.581701D+00
MO Center= -7.0D-01, -2.8D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.289123 3 H s 70 -3.290032 4 H s
9 -2.831558 1 C pz 8 -2.160808 1 C py
13 -2.022408 1 C pz 12 -1.543254 1 C py
68 -1.476713 3 H pz 77 -1.421026 4 H py
26 1.353766 1 C dxz 5 1.115790 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.656849D+00
MO Center= -2.9D-01, 4.4D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.383886 1 C px 39 -1.858610 2 O s
80 1.840927 5 H s 40 1.673404 2 O px
53 -1.050003 2 O dxx 11 1.024024 1 C px
90 0.907437 6 H s 3 -0.870876 1 C px
87 -0.843866 5 H py 14 -0.798493 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806944D+00
MO Center= -5.1D-01, -2.9D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577211 5 H pz 64 0.565249 3 H py
75 0.517180 4 H pz 95 -0.497098 6 H pz
67 -0.457805 3 H py 84 -0.440280 5 H py
78 -0.431882 4 H pz 94 -0.379197 6 H py
88 0.366321 5 H pz 60 0.326910 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830782D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808179 6 H pz 94 0.616515 6 H py
60 -0.527750 3 H s 70 0.527755 4 H s
64 0.478926 3 H py 98 -0.475666 6 H pz
75 0.458049 4 H pz 27 -0.424798 1 C dyy
29 0.424795 1 C dzz 13 0.392633 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.932460D+00
MO Center= -3.7D-01, 8.4D-02, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.029860 1 C py 86 -0.827664 5 H px
25 0.820463 1 C dxy 13 -0.785605 1 C pz
83 0.753934 5 H px 43 -0.741528 2 O s
28 -0.708731 1 C dyz 26 -0.626017 1 C dxz
80 -0.619600 5 H s 93 0.580564 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953243D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747422 3 H px 73 -0.747505 4 H px
26 0.699341 1 C dxz 9 -0.601378 1 C pz
25 0.533630 1 C dxy 60 0.526027 3 H s
70 -0.525937 4 H s 20 -0.485602 1 C dxz
66 -0.483097 3 H px 68 -0.482833 3 H pz
Vector 79 Occ=0.000000D+00 E= 4.093731D+00
MO Center= -1.1D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.328387 5 H s 28 1.221884 1 C dyz
39 -1.147262 2 O s 8 -0.996952 1 C py
10 0.916256 1 C s 93 -0.829206 6 H px
9 0.760551 1 C pz 90 0.674204 6 H s
11 0.618512 1 C px 91 -0.560257 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111528D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750312 5 H pz 88 -0.727584 5 H pz
13 0.594747 1 C pz 84 0.572317 5 H py
87 -0.554995 5 H py 27 0.534511 1 C dyy
29 -0.534525 1 C dzz 20 0.470690 1 C dxz
67 -0.464228 3 H py 78 -0.464850 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116415D+00
MO Center= -5.3D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.048195 1 C py 13 -0.799831 1 C pz
80 -0.711803 5 H s 75 -0.652657 4 H pz
64 0.642037 3 H py 67 -0.636582 3 H py
78 0.635844 4 H pz 93 0.589366 6 H px
19 0.530725 1 C dxy 43 -0.468485 2 O s
Vector 82 Occ=0.000000D+00 E= 4.148038D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447598 1 C s 11 1.446975 1 C px
14 0.848069 1 C s 28 -0.809488 1 C dyz
63 0.686623 3 H px 73 0.686634 4 H px
7 -0.648900 1 C px 66 -0.641020 3 H px
76 -0.641027 4 H px 86 -0.616192 5 H px
Vector 83 Occ=0.000000D+00 E= 4.263932D+00
MO Center= 5.8D-01, -2.3D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.554136 6 H s 39 1.413685 2 O s
57 0.874146 2 O dyz 94 0.857437 6 H py
6 -0.798498 1 C s 60 0.783038 3 H s
70 0.783052 4 H s 90 0.760990 6 H s
95 -0.654080 6 H pz 28 -0.650208 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.414273D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.733324 1 C s 6 1.191807 1 C s
39 -1.124313 2 O s 40 1.078746 2 O px
29 1.032970 1 C dzz 27 1.001686 1 C dyy
81 -1.004961 5 H s 61 -0.810138 3 H s
71 -0.810138 4 H s 24 0.792943 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.043802D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.128988 1 C pz 8 0.861184 1 C py
65 0.837947 3 H pz 60 -0.807773 3 H s
70 0.807774 4 H s 20 -0.775030 1 C dxz
74 0.775732 4 H py 19 -0.591195 1 C dxy
21 -0.576819 1 C dyy 23 0.576829 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082121D+00
MO Center= 7.6D-01, 4.4D-02, -3.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.239220 2 O pz 34 -1.009736 2 O pz
37 0.945311 2 O py 42 -0.841065 2 O pz
33 -0.770252 2 O py 41 -0.641615 2 O py
62 0.391848 3 H s 72 -0.391864 4 H s
17 -0.344349 1 C pz 46 0.340624 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.084234D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.227097 1 C py 22 -1.192266 1 C dyz
80 -1.145453 5 H s 9 -0.936012 1 C pz
84 0.792430 5 H py 19 -0.698411 1 C dxy
85 -0.604450 5 H pz 81 0.548870 5 H s
60 0.535858 3 H s 70 0.535837 4 H s
Vector 88 Occ=0.000000D+00 E= 5.559923D+00
MO Center= 4.8D-01, -2.7D-03, 2.1D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.332306 1 C s 36 -1.226878 2 O px
7 -1.163725 1 C px 32 0.917838 2 O px
37 -0.895940 2 O py 90 -0.784313 6 H s
38 0.683466 2 O pz 24 -0.660500 1 C dxx
53 0.659406 2 O dxx 33 0.597036 2 O py
Vector 89 Occ=0.000000D+00 E= 6.035027D+00
MO Center= 7.0D-01, -8.2D-02, 6.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.689136 6 H s 37 1.301401 2 O py
36 -1.148201 2 O px 57 1.129919 2 O dyz
38 -0.992744 2 O pz 33 -0.761419 2 O py
32 0.738150 2 O px 54 0.717763 2 O dxy
56 -0.689472 2 O dyy 94 0.674232 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957471D+00
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.942193 2 O dyy 52 -0.942192 2 O dzz
56 -0.573727 2 O dyy 58 0.573724 2 O dzz
51 0.516372 2 O dyz 57 -0.314430 2 O dyz
49 -0.310015 2 O dxz 60 0.271607 3 H s
70 -0.271542 4 H s 27 0.247242 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045576D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.565161 2 O dxz 48 1.193995 2 O dxy
55 -1.049874 2 O dxz 54 -0.800908 2 O dxy
26 -0.515003 1 C dxz 25 -0.392876 1 C dxy
13 -0.384145 1 C pz 42 0.340414 2 O pz
12 -0.293035 1 C py 60 0.267111 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102042D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.698427 2 O s 51 1.293541 2 O dyz
48 -1.190333 2 O dxy 90 -1.038936 6 H s
49 0.908090 2 O dxz 54 0.874545 2 O dxy
57 -0.873053 2 O dyz 41 -0.788036 2 O py
55 -0.667178 2 O dxz 10 0.612532 1 C s
Vector 93 Occ=0.000000D+00 E= 7.281966D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.204277 2 O s 6 -1.464900 1 C s
40 -1.066154 2 O px 24 -0.984564 1 C dxx
47 -0.940135 2 O dxx 90 -0.828588 6 H s
51 0.822143 2 O dyz 58 -0.765299 2 O dzz
48 0.756305 2 O dxy 7 -0.721855 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516840D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.910329 6 H s 40 -1.281685 2 O px
51 -1.220633 2 O dyz 57 1.121116 2 O dyz
41 0.976817 2 O py 6 -0.874897 1 C s
39 -0.810053 2 O s 48 -0.796020 2 O dxy
53 0.771368 2 O dxx 47 -0.749549 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839314D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.289498 1 C s 6 6.062295 1 C s
18 -3.206063 1 C dxx 21 -3.212606 1 C dyy
23 -3.213179 1 C dzz 27 -2.861850 1 C dyy
29 -2.866803 1 C dzz 24 -2.800838 1 C dxx
2 -1.825285 1 C s 43 -1.182099 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767407D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963818 2 O s 39 5.108721 2 O s
47 -3.303758 2 O dxx 50 -3.306586 2 O dyy
52 -3.313471 2 O dzz 53 -2.587245 2 O dxx
56 -2.539304 2 O dyy 58 -2.541646 2 O dzz
43 -2.222495 2 O s 31 -1.992657 2 O s
Vector 97 Occ=0.000000D+00 E= 3.521995D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.747108 1 C s 6 5.337542 1 C s
2 -4.513752 1 C s 27 -3.008442 1 C dyy
29 -3.006025 1 C dzz 24 -2.926708 1 C dxx
21 -2.755063 1 C dyy 23 -2.756358 1 C dzz
18 -2.731944 1 C dxx 1 2.541711 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676361D+01
MO Center= 7.5D-01, 5.7D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470441 2 O s 39 4.908947 2 O s
31 -4.297757 2 O s 30 2.704561 2 O s
43 -2.350270 2 O s 52 -2.308052 2 O dzz
47 -2.295761 2 O dxx 50 -2.303412 2 O dyy
53 -2.303989 2 O dxx 56 -2.239540 2 O dyy
center of mass
--------------
x = 0.11995849 y = 0.03206178 z = -0.02445838
moments of inertia (a.u.)
------------------
14.071213861038 1.558194855261 -1.188079237914
1.558194855261 73.056813011979 1.275092776380
-1.188079237914 1.275092776380 73.755669066739
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.367080 -0.184269 -0.184269 0.001459
1 0 1 0 -0.446059 -0.222259 -0.222259 -0.001542
1 0 0 1 0.340276 0.169543 0.169543 0.001190
2 2 0 0 -9.913771 -25.585927 -25.585927 41.258082
2 1 1 0 -1.296879 0.406818 0.406818 -2.110515
2 1 0 1 0.989295 -0.310175 -0.310175 1.609645
2 0 2 0 -9.373234 -8.325605 -8.325605 7.277976
2 0 1 1 -0.709573 0.258843 0.258843 -1.227259
2 0 0 2 -9.762153 -8.183739 -8.183739 6.605324
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.246970 0.048389 -0.036901 0.000041 0.000019 -0.000014
2 O 1.419967 0.093328 -0.071207 0.000123 -0.000157 0.000120
3 H -2.010851 0.329660 1.866062 -0.000032 0.000012 0.000021
4 H -2.010878 -1.712514 -0.811214 -0.000032 -0.000017 -0.000017
5 H -1.889548 1.602836 -1.222595 -0.000053 0.000010 -0.000008
6 H 2.034818 -1.258484 0.959998 -0.000045 0.000133 -0.000101
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.36 |
----------------------------------------
| WALL | 0.01 | 0.41 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -115.63203579 -6.5D-07 0.00017 0.00005 0.00093 0.00191 34.6
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 1.41160 0.00008
2 Stretch 1 3 1.09527 0.00003
3 Stretch 1 4 1.09527 0.00003
4 Stretch 1 5 1.08901 0.00003
5 Stretch 2 6 0.95675 -0.00017
6 Bend 1 2 6 108.66695 0.00002
7 Bend 2 1 3 112.24204 0.00001
8 Bend 2 1 4 112.24202 0.00001
9 Bend 2 1 5 106.98010 0.00003
10 Bend 3 1 4 108.86632 -0.00001
11 Bend 3 1 5 108.17015 -0.00002
12 Bend 4 1 5 108.17018 -0.00002
13 Torsion 3 1 2 6 61.49935 -0.00000
14 Torsion 4 1 2 6 -61.50336 0.00000
15 Torsion 5 1 2 6 179.99798 -0.00000
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=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 35.9
Time prior to 1st pass: 36.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320359722 -1.56D+02 3.23D-06 1.83D-07 36.5
d= 0,ls=0.0,diis 2 -115.6320359882 -1.60D-08 1.13D-06 3.32D-08 36.9
Total DFT energy = -115.632035988175
One electron energy = -237.222419387501
Coulomb energy = 96.517627792847
Exchange-Corr. energy = -15.379010193620
Nuclear repulsion energy = 40.451765800099
Numeric. integr. density = 18.000001954995
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921013D+01
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464676 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026199D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056553 1 C s 6 0.025018 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054554D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520066 2 O s 39 0.296276 2 O s
31 -0.173007 2 O s 6 0.137829 1 C s
30 -0.112271 2 O s 89 0.092164 6 H s
7 0.070198 1 C px 90 0.067181 6 H s
2 -0.059205 1 C s 36 -0.049614 2 O px
Vector 4 Occ=2.000000D+00 E=-7.060483D-01
MO Center= -4.3D-01, 8.4D-03, -6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423204 1 C s 35 -0.157497 2 O s
2 -0.149542 1 C s 10 0.137655 1 C s
36 -0.130441 2 O px 39 -0.112355 2 O s
80 0.103599 5 H s 60 0.102687 3 H s
70 0.102687 4 H s 1 -0.099194 1 C s
Vector 5 Occ=2.000000D+00 E=-5.289870D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190591 6 H s 37 0.186729 2 O py
36 -0.173410 2 O px 7 0.162701 1 C px
39 0.144157 2 O s 38 -0.142442 2 O pz
89 -0.129884 6 H s 33 0.127999 2 O py
32 -0.114601 2 O px 35 0.113262 2 O s
Vector 6 Occ=2.000000D+00 E=-4.564872D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217451 1 C pz 60 0.179401 3 H s
70 -0.179407 4 H s 8 0.165877 1 C py
38 0.154102 2 O pz 5 0.148252 1 C pz
42 0.126818 2 O pz 59 0.119576 3 H s
69 -0.119581 4 H s 37 0.117554 2 O py
Vector 7 Occ=2.000000D+00 E=-4.441235D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248666 2 O px 80 0.207467 5 H s
40 0.190026 2 O px 7 -0.173740 1 C px
32 0.164795 2 O px 8 0.161017 1 C py
79 0.139291 5 H s 9 -0.122826 1 C pz
39 0.117979 2 O s 3 -0.113424 1 C px
Vector 8 Occ=2.000000D+00 E=-3.534296D-01
MO Center= 6.8D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230128 2 O s 37 0.210361 2 O py
80 -0.180552 5 H s 38 -0.160472 2 O pz
41 0.159431 2 O py 90 -0.154647 6 H s
35 0.149463 2 O s 8 -0.147571 1 C py
36 0.145738 2 O px 33 0.143953 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924803D-01
MO Center= 3.1D-01, -3.7D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314587 2 O pz 42 0.290906 2 O pz
37 0.239978 2 O py 41 0.221913 2 O py
34 0.211440 2 O pz 33 0.161294 2 O py
60 -0.140823 3 H s 70 0.140829 4 H s
61 -0.104543 3 H s 71 0.104549 4 H s
Vector 10 Occ=0.000000D+00 E=-1.609721D-03
MO Center= 7.6D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.314785 1 C s 62 -1.075600 3 H s
72 -1.075564 4 H s 92 -0.872482 6 H s
82 -0.812982 5 H s 10 0.550352 1 C s
91 -0.361471 6 H s 81 -0.352781 5 H s
61 -0.287859 3 H s 71 -0.287856 4 H s
Vector 11 Occ=0.000000D+00 E= 2.110910D-02
MO Center= -8.7D-01, -9.4D-02, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.853403 1 C s 82 -1.379250 5 H s
43 -1.106428 2 O s 92 1.096429 6 H s
62 -1.057359 3 H s 72 -1.057405 4 H s
91 0.326779 6 H s 10 0.245632 1 C s
11 0.174597 1 C px 6 0.159616 1 C s
Vector 12 Occ=0.000000D+00 E= 4.193391D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.416942 3 H s 72 -3.416907 4 H s
17 -0.940498 1 C pz 16 -0.717376 1 C py
61 -0.141654 3 H s 71 0.141653 4 H s
46 0.096782 2 O pz 9 -0.074063 1 C pz
45 0.073818 2 O py 5 -0.059827 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.700150D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.560212 5 H s 62 -1.639202 3 H s
72 -1.639275 4 H s 16 -0.682134 1 C py
17 0.520298 1 C pz 15 0.423683 1 C px
43 -0.292484 2 O s 10 0.283104 1 C s
91 -0.263736 6 H s 81 -0.200794 5 H s
Vector 14 Occ=0.000000D+00 E= 8.016940D-02
MO Center= 2.5D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.933129 6 H s 15 -2.530388 1 C px
14 -2.007078 1 C s 43 1.919874 2 O s
62 -1.463485 3 H s 72 -1.463414 4 H s
82 1.264007 5 H s 10 -0.715183 1 C s
44 -0.643255 2 O px 16 -0.284139 1 C py
Vector 15 Occ=0.000000D+00 E= 9.410515D-02
MO Center= -1.2D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.392457 5 H s 16 -3.152574 1 C py
14 2.926391 1 C s 62 -2.775532 3 H s
72 -2.775623 4 H s 17 2.404679 1 C pz
92 -1.395488 6 H s 43 -1.274198 2 O s
91 1.095124 6 H s 81 0.935791 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112892D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.719527 3 H s 72 -4.719458 4 H s
17 -3.472899 1 C pz 16 -2.648991 1 C py
61 1.181266 3 H s 71 -1.181244 4 H s
46 0.446050 2 O pz 45 0.340230 2 O py
13 -0.145846 1 C pz 12 -0.111245 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286501D-01
MO Center= -1.6D+00, 6.2D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.463254 1 C s 82 -4.495140 5 H s
62 -2.786048 3 H s 72 -2.786003 4 H s
43 -2.076531 2 O s 81 -1.375219 5 H s
15 -1.158120 1 C px 16 0.909201 1 C py
10 -0.693025 1 C s 17 -0.693502 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.746273D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.406432 1 C s 91 -2.087172 6 H s
81 1.498243 5 H s 39 1.490507 2 O s
10 -1.366922 1 C s 92 1.336573 6 H s
62 -0.863406 3 H s 72 -0.863841 4 H s
82 -0.641966 5 H s 12 -0.634557 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890876D-01
MO Center= -5.5D-01, 3.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.740151 5 H s 10 -3.385141 1 C s
14 -2.732959 1 C s 43 1.652963 2 O s
61 1.609117 3 H s 71 1.609800 4 H s
62 -1.308736 3 H s 72 -1.309720 4 H s
81 -1.276108 5 H s 12 1.251882 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896255D-01
MO Center= -1.1D+00, -5.3D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.091114 3 H s 72 -3.090817 4 H s
61 -2.266589 3 H s 71 2.266045 4 H s
13 1.493458 1 C pz 12 1.138971 1 C py
17 -0.779073 1 C pz 16 -0.594124 1 C py
60 -0.457002 3 H s 70 0.456964 4 H s
Vector 21 Occ=0.000000D+00 E= 1.980788D-01
MO Center= 5.0D-01, 3.4D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.084767 1 C s 10 5.789285 1 C s
43 -3.275425 2 O s 82 2.425030 5 H s
62 -2.247298 3 H s 72 -2.247070 4 H s
44 2.061404 2 O px 81 -2.043468 5 H s
16 -1.820251 1 C py 17 1.388556 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.196209D-01
MO Center= 5.9D-02, 1.2D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187389 1 C s 43 -4.088328 2 O s
91 3.265369 6 H s 10 2.483413 1 C s
82 -2.237955 5 H s 81 -1.521910 5 H s
61 -1.485287 3 H s 71 -1.485044 4 H s
39 1.458804 2 O s 11 -1.399897 1 C px
Vector 23 Occ=0.000000D+00 E= 2.247854D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.299272 3 H s 72 -2.299453 4 H s
17 -1.792817 1 C pz 46 1.554654 2 O pz
16 -1.367743 1 C py 45 1.185975 2 O py
42 -0.455072 2 O pz 41 -0.347176 2 O py
61 -0.268981 3 H s 71 0.269566 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526144D-01
MO Center= 3.1D-01, -8.1D-02, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.243670 1 C s 91 -5.278890 6 H s
43 3.509161 2 O s 61 -2.807521 3 H s
71 -2.807679 4 H s 45 -2.761232 2 O py
10 2.660121 1 C s 46 2.106536 2 O pz
92 -1.495283 6 H s 62 -1.205337 3 H s
Vector 25 Occ=0.000000D+00 E= 2.772078D-01
MO Center= -2.0D-01, 8.7D-02, -6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.997621 1 C s 81 -3.128115 5 H s
61 -2.304783 3 H s 71 -2.304796 4 H s
15 -2.174801 1 C px 62 -2.117809 3 H s
72 -2.117707 4 H s 44 -2.027153 2 O px
92 1.760941 6 H s 43 1.460020 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437542D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.403501 1 C s 43 -12.040583 2 O s
10 7.892829 1 C s 82 -2.806262 5 H s
91 2.713848 6 H s 44 2.521246 2 O px
81 -2.001593 5 H s 11 1.915204 1 C px
39 1.599109 2 O s 62 -1.425397 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274673D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.148612 5 H s 16 -1.926603 1 C py
10 -1.859670 1 C s 82 1.551461 5 H s
17 1.469485 1 C pz 14 1.280615 1 C s
80 -1.275197 5 H s 61 -1.004317 3 H s
71 -1.004402 4 H s 92 -0.928384 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363560D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.838703 3 H s 71 1.838657 4 H s
17 1.697140 1 C pz 16 1.294470 1 C py
62 -1.240746 3 H s 72 1.240703 4 H s
60 1.079025 3 H s 70 -1.079000 4 H s
13 -0.580793 1 C pz 12 -0.442987 1 C py
Vector 29 Occ=0.000000D+00 E= 5.226491D-01
MO Center= 2.9D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.369054 1 C s 91 -5.147266 6 H s
14 4.212548 1 C s 61 -2.117812 3 H s
71 -2.117697 4 H s 82 -1.836446 5 H s
81 1.705827 5 H s 90 1.650719 6 H s
12 -1.640786 1 C py 6 -1.541828 1 C s
Vector 30 Occ=0.000000D+00 E= 5.507607D-01
MO Center= -1.0D+00, 2.5D-02, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.533989 1 C s 6 -6.029372 1 C s
43 -4.886811 2 O s 24 -3.434293 1 C dxx
61 -3.360379 3 H s 71 -3.360429 4 H s
27 -3.085741 1 C dyy 29 -3.075857 1 C dzz
81 -2.801983 5 H s 14 2.773406 1 C s
Vector 31 Occ=0.000000D+00 E= 5.572399D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.060438 1 C s 14 8.256791 1 C s
43 -6.932560 2 O s 11 4.457178 1 C px
39 -3.162492 2 O s 6 -2.545532 1 C s
44 2.482984 2 O px 91 1.569556 6 H s
29 -1.524269 1 C dzz 27 -1.498526 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613473D-01
MO Center= -1.1D+00, -1.1D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.579997 3 H s 72 -2.580982 4 H s
13 2.084771 1 C pz 61 -1.906487 3 H s
71 1.905639 4 H s 12 1.590510 1 C py
17 -1.372601 1 C pz 16 -1.047067 1 C py
26 -0.786903 1 C dxz 60 -0.664047 3 H s
Vector 33 Occ=0.000000D+00 E= 5.887083D-01
MO Center= -2.7D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.926697 5 H s 91 -2.564538 6 H s
12 2.126396 1 C py 10 2.004084 1 C s
13 -1.621839 1 C pz 61 1.471401 3 H s
71 1.471515 4 H s 62 -1.361785 3 H s
72 -1.361861 4 H s 16 -1.322715 1 C py
Vector 34 Occ=0.000000D+00 E= 6.087933D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.740277 1 C pz 12 2.088406 1 C py
61 -1.922558 3 H s 71 1.924358 4 H s
62 1.325502 3 H s 72 -1.323410 4 H s
60 -1.129849 3 H s 70 1.128775 4 H s
77 0.597145 4 H py 68 0.591571 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.109865D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.306389 1 C s 10 3.338030 1 C s
81 -3.340322 5 H s 12 1.760828 1 C py
62 -1.576056 3 H s 72 -1.577595 4 H s
61 -1.457400 3 H s 71 -1.455172 4 H s
91 -1.398711 6 H s 13 -1.340563 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.760830D-01
MO Center= -3.2D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.415221 1 C s 6 -3.905834 1 C s
43 -3.846112 2 O s 14 -3.488012 1 C s
11 2.352689 1 C px 29 -2.229742 1 C dzz
27 -2.205444 1 C dyy 39 -1.967307 2 O s
24 -1.798644 1 C dxx 44 1.685298 2 O px
Vector 37 Occ=0.000000D+00 E= 7.086787D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878740 6 H pz 97 0.670363 6 H py
62 -0.466327 3 H s 72 0.466414 4 H s
60 -0.432961 3 H s 70 0.432904 4 H s
17 0.384774 1 C pz 27 -0.372869 1 C dyy
29 0.372528 1 C dzz 46 -0.327437 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.240240D-01
MO Center= 3.7D-01, -1.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.132201 1 C s 43 -2.844494 2 O s
39 2.335236 2 O s 6 -1.882987 1 C s
90 -1.882928 6 H s 91 1.639188 6 H s
41 -1.618910 2 O py 45 1.464420 2 O py
80 1.377554 5 H s 27 -1.230694 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.707501D-01
MO Center= -1.0D+00, -1.9D-03, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777340 3 H py 78 0.724298 4 H pz
88 -0.551845 5 H pz 87 -0.420927 5 H py
77 -0.298085 4 H py 60 -0.097983 3 H s
70 0.098001 4 H s 68 -0.096010 3 H pz
27 -0.092162 1 C dyy 29 0.092197 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676744D-01
MO Center= -7.1D-02, 5.1D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.808391 2 O s 90 -2.830265 6 H s
41 -1.991378 2 O py 43 -1.708026 2 O s
42 1.519067 2 O pz 80 1.166633 5 H s
97 -1.089681 6 H py 28 1.050810 1 C dyz
98 0.831264 6 H pz 45 0.694157 2 O py
Vector 41 Occ=0.000000D+00 E= 1.016880D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.449714 1 C s 14 5.079502 1 C s
43 -4.446115 2 O s 40 3.302051 2 O px
11 2.769344 1 C px 61 -1.154028 3 H s
71 -1.154031 4 H s 81 -1.119768 5 H s
24 1.084910 1 C dxx 82 -1.003210 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029292D+00
MO Center= -6.8D-01, 4.8D-03, -3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.714680 1 C pz 12 1.308025 1 C py
60 -0.823203 3 H s 70 0.823246 4 H s
66 -0.676206 3 H px 76 0.676224 4 H px
88 -0.606994 5 H pz 61 -0.466616 3 H s
71 0.466646 4 H s 87 -0.463023 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074538D+00
MO Center= 2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.469856 2 O s 43 -6.197249 2 O s
14 4.282522 1 C s 35 -2.766960 2 O s
40 -1.773642 2 O px 91 1.658914 6 H s
53 -1.350817 2 O dxx 56 -1.321746 2 O dyy
58 -1.294833 2 O dzz 11 -1.238555 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095326D+00
MO Center= -1.5D-01, -3.1D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.911550 1 C dxz 60 1.483124 3 H s
70 -1.483121 4 H s 25 1.458067 1 C dxy
42 -1.113085 2 O pz 41 -0.848987 2 O py
27 0.794324 1 C dyy 29 -0.794386 1 C dzz
61 -0.747599 3 H s 71 0.747525 4 H s
Vector 45 Occ=0.000000D+00 E= 1.132265D+00
MO Center= -8.2D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.444391 2 O s 11 2.425634 1 C px
40 1.393345 2 O px 86 -1.338518 5 H px
12 1.080972 1 C py 29 1.077704 1 C dzz
27 1.051542 1 C dyy 6 0.988135 1 C s
66 -0.885467 3 H px 76 -0.883008 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132521D+00
MO Center= 3.6D-01, 4.2D-02, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.340986 2 O pz 13 1.222966 1 C pz
62 1.191900 3 H s 72 -1.189325 4 H s
17 -1.174294 1 C pz 60 -1.171963 3 H s
70 1.173575 4 H s 41 -1.020143 2 O py
12 0.925660 1 C py 16 -0.895019 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164182D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.941853 2 O s 80 -2.378808 5 H s
90 -2.288633 6 H s 41 -2.146963 2 O py
28 -2.053990 1 C dyz 12 1.789657 1 C py
43 1.682124 2 O s 42 1.637531 2 O pz
82 1.556209 5 H s 10 -1.483338 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209930D+00
MO Center= -5.5D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.724660 1 C s 43 -2.818876 2 O s
14 2.571834 1 C s 12 2.088022 1 C py
11 1.783883 1 C px 40 1.710606 2 O px
13 -1.592861 1 C pz 81 -1.454511 5 H s
27 -1.264080 1 C dyy 39 -1.224606 2 O s
Vector 49 Occ=0.000000D+00 E= 1.276541D+00
MO Center= -2.4D-01, -1.0D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893172 1 C s 14 4.324616 1 C s
11 3.696824 1 C px 43 -3.559741 2 O s
39 -2.586414 2 O s 6 -2.200475 1 C s
27 -1.805967 1 C dyy 29 -1.796298 1 C dzz
44 1.392609 2 O px 80 1.367549 5 H s
Vector 50 Occ=0.000000D+00 E= 1.313728D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.405048 1 C dxz 13 1.287962 1 C pz
27 1.290726 1 C dyy 29 -1.290772 1 C dzz
88 -1.255409 5 H pz 25 -1.071705 1 C dxy
12 0.982441 1 C py 87 -0.957610 5 H py
67 -0.784220 3 H py 78 -0.753161 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.353877D+00
MO Center= -2.5D-01, -7.4D-02, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.784790 6 H s 28 -2.483355 1 C dyz
10 -2.164462 1 C s 25 2.003329 1 C dxy
26 -1.528113 1 C dxz 43 -1.490796 2 O s
39 1.334571 2 O s 90 -1.278161 6 H s
41 -1.249160 2 O py 45 1.236838 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417229D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.900037 1 C s 39 2.809062 2 O s
80 2.670446 5 H s 6 -2.480388 1 C s
12 -2.275575 1 C py 27 -2.014925 1 C dyy
29 -2.016971 1 C dzz 61 -1.746694 3 H s
71 -1.746759 4 H s 13 1.735718 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443384D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.541438 3 H s 70 3.541394 4 H s
13 3.255667 1 C pz 12 2.483380 1 C py
61 -2.177718 3 H s 71 2.177718 4 H s
68 2.046732 3 H pz 26 -1.989657 1 C dxz
77 1.938026 4 H py 9 1.736579 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470633D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.702900 1 C s 80 -3.279202 5 H s
28 -3.101236 1 C dyz 39 2.572796 2 O s
81 -2.134675 5 H s 14 1.977153 1 C s
29 -1.919974 1 C dzz 12 1.880001 1 C py
6 -1.860116 1 C s 60 1.827303 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516283D+00
MO Center= -3.5D-01, -1.3D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.859698 1 C s 6 -9.172338 1 C s
27 -6.829081 1 C dyy 29 -6.758388 1 C dzz
24 -6.197495 1 C dxx 43 -4.611133 2 O s
60 2.803832 3 H s 70 2.803856 4 H s
80 2.666813 5 H s 11 1.622562 1 C px
Vector 56 Occ=0.000000D+00 E= 1.541915D+00
MO Center= -9.4D-01, -5.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.970297 1 C s 10 3.343572 1 C s
60 -2.829739 3 H s 70 -2.829847 4 H s
11 -2.408045 1 C px 14 2.152498 1 C s
80 -2.114736 5 H s 61 -2.069541 3 H s
71 -2.069551 4 H s 81 -1.967389 5 H s
Vector 57 Occ=0.000000D+00 E= 1.853254D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.977932 2 O dyy 58 -0.977933 2 O dzz
60 -0.957413 3 H s 70 0.957253 4 H s
27 -0.730756 1 C dyy 29 0.730874 1 C dzz
98 0.631704 6 H pz 13 0.617063 1 C pz
57 0.535977 2 O dyz 42 -0.495760 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.985874D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.144258 1 C dxy 39 1.717071 2 O s
26 -1.635431 1 C dxz 10 1.455641 1 C s
54 1.437735 2 O dxy 41 -1.420022 2 O py
90 -1.373165 6 H s 57 -1.199826 2 O dyz
55 -1.096565 2 O dxz 42 1.083142 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.016121D+00
MO Center= 2.6D-01, 6.1D-02, -4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.477499 1 C dxz 25 1.889662 1 C dxy
55 1.723522 2 O dxz 54 1.314572 2 O dxy
42 -0.898149 2 O pz 41 -0.685023 2 O py
60 0.628315 3 H s 70 -0.628309 4 H s
77 -0.535573 4 H py 68 -0.520142 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.191040D+00
MO Center= 4.0D-01, -6.0D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.959644 2 O s 40 -2.729250 2 O px
11 -1.783855 1 C px 6 -1.749567 1 C s
24 -1.671822 1 C dxx 10 -1.488046 1 C s
14 -1.493103 1 C s 58 -1.289132 2 O dzz
56 -1.206100 2 O dyy 35 -1.172124 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280256D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.450206 2 O s 90 -7.487300 6 H s
41 -3.142202 2 O py 42 2.396997 2 O pz
97 -2.279067 6 H py 57 -2.172547 2 O dyz
98 1.738540 6 H pz 6 -1.657840 1 C s
10 1.633141 1 C s 43 -1.611114 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582762D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.637048 3 H s 70 -2.637234 4 H s
13 -1.253729 1 C pz 59 -1.114008 3 H s
69 1.114087 4 H s 12 -0.956505 1 C py
68 -0.858230 3 H pz 77 -0.819286 4 H py
9 -0.703954 1 C pz 17 0.649178 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593709D+00
MO Center= 1.9D-01, -9.8D-03, 7.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.275529 5 H s 39 1.645205 2 O s
14 1.417553 1 C s 40 1.352433 2 O px
10 1.313052 1 C s 53 -1.180470 2 O dxx
57 -1.031220 2 O dyz 41 -0.974476 2 O py
11 0.948867 1 C px 90 -0.890135 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773381D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.702887 5 H s 90 -2.485397 6 H s
10 -1.809558 1 C s 14 -1.513411 1 C s
43 1.495894 2 O s 12 -1.287496 1 C py
6 -1.276734 1 C s 79 -1.251020 5 H s
87 -1.047051 5 H py 13 0.982033 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.991240D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.759403 3 H s 70 -4.759453 4 H s
6 4.563766 1 C s 14 -3.883520 1 C s
39 -3.227958 2 O s 80 -2.953576 5 H s
24 2.524372 1 C dxx 29 2.415915 1 C dzz
27 2.364611 1 C dyy 43 1.607958 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122468D+00
MO Center= 4.6D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.590510 2 O s 43 -3.759910 2 O s
80 2.987504 5 H s 14 2.481408 1 C s
56 -1.818281 2 O dyy 58 -1.723422 2 O dzz
6 -1.712113 1 C s 10 1.679004 1 C s
53 -1.402535 2 O dxx 91 1.339781 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165187D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.923434 3 H s 70 -1.923295 4 H s
13 -1.098037 1 C pz 26 0.887653 1 C dxz
12 -0.837486 1 C py 27 0.727327 1 C dyy
29 -0.727381 1 C dzz 20 -0.695773 1 C dxz
25 0.677030 1 C dxy 9 -0.639440 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228832D+00
MO Center= -3.7D-01, 6.7D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.681709 2 O s 10 1.892313 1 C s
43 -1.885284 2 O s 90 -1.281341 6 H s
14 1.258509 1 C s 28 -1.203185 1 C dyz
6 -1.149788 1 C s 60 0.954449 3 H s
70 0.954551 4 H s 29 -0.880695 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303235D+00
MO Center= -6.8D-01, -3.4D-03, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326319 1 C dxz 20 -1.092383 1 C dxz
25 1.011606 1 C dxy 19 -0.833122 1 C dxy
27 -0.677906 1 C dyy 29 0.677720 1 C dzz
21 0.497887 1 C dyy 23 -0.497863 1 C dzz
28 -0.371654 1 C dyz 42 -0.355217 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387370D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865513 2 O s 28 -1.696444 1 C dyz
90 -1.370271 6 H s 25 1.242988 1 C dxy
22 1.081062 1 C dyz 19 -0.990990 1 C dxy
26 -0.948097 1 C dxz 41 -0.882310 2 O py
80 -0.882121 5 H s 20 0.755891 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.451507D+00
MO Center= -5.2D-01, 6.5D-03, -4.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.632553 2 O s 10 -3.003399 1 C s
11 -2.501128 1 C px 7 -2.247493 1 C px
6 2.180225 1 C s 29 1.845064 1 C dzz
60 -1.825041 3 H s 70 -1.825062 4 H s
27 1.795051 1 C dyy 80 -1.771717 5 H s
Vector 72 Occ=0.000000D+00 E= 3.576144D+00
MO Center= -5.4D-01, -8.3D-03, 6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.064430 5 H s 8 -2.600090 1 C py
28 2.095232 1 C dyz 60 -2.009663 3 H s
70 -2.008152 4 H s 9 1.984348 1 C pz
12 -1.628686 1 C py 13 1.243059 1 C pz
25 1.215306 1 C dxy 87 -1.105641 5 H py
Vector 73 Occ=0.000000D+00 E= 3.581800D+00
MO Center= -7.0D-01, -2.9D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.288902 3 H s 70 -3.289816 4 H s
9 -2.831615 1 C pz 8 -2.160856 1 C py
13 -2.022352 1 C pz 12 -1.543214 1 C py
68 -1.476828 3 H pz 77 -1.421130 4 H py
26 1.352066 1 C dxz 5 1.115769 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.656792D+00
MO Center= -2.9D-01, 4.4D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.384034 1 C px 39 -1.858470 2 O s
80 1.839889 5 H s 40 1.673923 2 O px
53 -1.050041 2 O dxx 11 1.024008 1 C px
90 0.906351 6 H s 3 -0.870873 1 C px
87 -0.843646 5 H py 14 -0.798220 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806943D+00
MO Center= -5.1D-01, -2.9D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577150 5 H pz 64 0.565114 3 H py
75 0.517063 4 H pz 95 -0.497331 6 H pz
67 -0.457745 3 H py 84 -0.440234 5 H py
78 -0.431853 4 H pz 94 -0.379374 6 H py
88 0.366207 5 H pz 60 0.327223 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830761D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808002 6 H pz 94 0.616379 6 H py
60 -0.527493 3 H s 70 0.527497 4 H s
64 0.479083 3 H py 98 -0.475649 6 H pz
75 0.458198 4 H pz 27 -0.424782 1 C dyy
29 0.424779 1 C dzz 13 0.392445 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.932380D+00
MO Center= -3.6D-01, 8.4D-02, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.030955 1 C py 86 -0.827693 5 H px
25 0.820099 1 C dxy 13 -0.786439 1 C pz
83 0.753715 5 H px 43 -0.740705 2 O s
28 -0.709745 1 C dyz 26 -0.625735 1 C dxz
80 -0.621504 5 H s 93 0.580854 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953304D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747423 3 H px 73 -0.747504 4 H px
26 0.699167 1 C dxz 9 -0.601617 1 C pz
25 0.533492 1 C dxy 60 0.526220 3 H s
70 -0.526131 4 H s 20 -0.485622 1 C dxz
66 -0.483074 3 H px 68 -0.482741 3 H pz
Vector 79 Occ=0.000000D+00 E= 4.093778D+00
MO Center= -1.1D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.328054 5 H s 28 1.221201 1 C dyz
39 -1.145643 2 O s 8 -0.996493 1 C py
10 0.918695 1 C s 93 -0.829261 6 H px
9 0.760199 1 C pz 90 0.673442 6 H s
11 0.620275 1 C px 91 -0.561476 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111600D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750286 5 H pz 88 -0.727643 5 H pz
13 0.594981 1 C pz 84 0.572297 5 H py
87 -0.555039 5 H py 27 0.534599 1 C dyy
29 -0.534612 1 C dzz 20 0.470907 1 C dxz
67 -0.464255 3 H py 78 -0.464837 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116512D+00
MO Center= -5.3D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.048243 1 C py 13 -0.799862 1 C pz
80 -0.712511 5 H s 75 -0.652390 4 H pz
64 0.641776 3 H py 67 -0.636367 3 H py
78 0.635589 4 H pz 93 0.589421 6 H px
19 0.531070 1 C dxy 43 -0.468558 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147965D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447151 1 C s 11 1.445179 1 C px
14 0.848202 1 C s 28 -0.811927 1 C dyz
63 0.686293 3 H px 73 0.686304 4 H px
7 -0.648722 1 C px 66 -0.640272 3 H px
76 -0.640278 4 H px 86 -0.615429 5 H px
Vector 83 Occ=0.000000D+00 E= 4.263688D+00
MO Center= 5.8D-01, -2.3D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.552913 6 H s 39 1.414781 2 O s
57 0.873632 2 O dyz 94 0.856871 6 H py
6 -0.798214 1 C s 60 0.783647 3 H s
70 0.783660 4 H s 90 0.760668 6 H s
95 -0.653647 6 H pz 28 -0.650066 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.414409D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.732797 1 C s 6 1.193035 1 C s
39 -1.123611 2 O s 40 1.078077 2 O px
29 1.033908 1 C dzz 27 1.002610 1 C dyy
81 -1.004689 5 H s 61 -0.810110 3 H s
71 -0.810110 4 H s 24 0.792935 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.043978D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129202 1 C pz 8 0.861346 1 C py
65 0.838030 3 H pz 60 -0.808171 3 H s
70 0.808172 4 H s 20 -0.774951 1 C dxz
74 0.775796 4 H py 19 -0.591133 1 C dxy
21 -0.576980 1 C dyy 23 0.576990 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082069D+00
MO Center= 7.6D-01, 4.4D-02, -3.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.239175 2 O pz 34 -1.009722 2 O pz
37 0.945275 2 O py 42 -0.840899 2 O pz
33 -0.770241 2 O py 41 -0.641488 2 O py
62 0.391952 3 H s 72 -0.391967 4 H s
17 -0.344255 1 C pz 46 0.340574 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.084529D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.227761 1 C py 22 -1.192463 1 C dyz
80 -1.146395 5 H s 9 -0.936517 1 C pz
84 0.792553 5 H py 19 -0.698246 1 C dxy
85 -0.604543 5 H pz 81 0.548527 5 H s
60 0.536473 3 H s 70 0.536454 4 H s
Vector 88 Occ=0.000000D+00 E= 5.560031D+00
MO Center= 4.8D-01, -2.7D-03, 2.0D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.332475 1 C s 36 -1.226707 2 O px
7 -1.163715 1 C px 32 0.917624 2 O px
37 -0.896094 2 O py 90 -0.783569 6 H s
38 0.683582 2 O pz 24 -0.660732 1 C dxx
53 0.659515 2 O dxx 33 0.597212 2 O py
Vector 89 Occ=0.000000D+00 E= 6.034687D+00
MO Center= 7.0D-01, -8.2D-02, 6.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.686623 6 H s 37 1.300639 2 O py
36 -1.148332 2 O px 57 1.129022 2 O dyz
38 -0.992161 2 O pz 33 -0.761211 2 O py
32 0.738391 2 O px 54 0.717155 2 O dxy
56 -0.688999 2 O dyy 94 0.674121 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957416D+00
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.942147 2 O dyy 52 -0.942145 2 O dzz
56 -0.573671 2 O dyy 58 0.573668 2 O dzz
51 0.516349 2 O dyz 57 -0.314401 2 O dyz
49 -0.310371 2 O dxz 60 0.271555 3 H s
70 -0.271490 4 H s 27 0.247285 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045600D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.565093 2 O dxz 48 1.193941 2 O dxy
55 -1.049876 2 O dxz 54 -0.800908 2 O dxy
26 -0.514990 1 C dxz 25 -0.392865 1 C dxy
13 -0.384334 1 C pz 42 0.340491 2 O pz
12 -0.293179 1 C py 60 0.267335 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102060D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.698678 2 O s 51 1.293732 2 O dyz
48 -1.190199 2 O dxy 90 -1.038982 6 H s
49 0.907986 2 O dxz 54 0.874434 2 O dxy
57 -0.873266 2 O dyz 41 -0.788183 2 O py
55 -0.667092 2 O dxz 10 0.613037 1 C s
Vector 93 Occ=0.000000D+00 E= 7.281812D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.203634 2 O s 6 -1.463625 1 C s
40 -1.065389 2 O px 24 -0.984163 1 C dxx
47 -0.939769 2 O dxx 90 -0.829225 6 H s
51 0.822684 2 O dyz 58 -0.764984 2 O dzz
48 0.756702 2 O dxy 7 -0.721662 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516684D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.909302 6 H s 40 -1.282282 2 O px
51 -1.220084 2 O dyz 57 1.121124 2 O dyz
41 0.976314 2 O py 6 -0.875928 1 C s
39 -0.807446 2 O s 48 -0.795838 2 O dxy
53 0.771799 2 O dxx 47 -0.750032 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839330D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.289440 1 C s 6 6.062620 1 C s
18 -3.206051 1 C dxx 21 -3.212626 1 C dyy
23 -3.213199 1 C dzz 27 -2.861707 1 C dyy
29 -2.866659 1 C dzz 24 -2.800628 1 C dxx
2 -1.825293 1 C s 43 -1.181959 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767403D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963752 2 O s 39 5.109060 2 O s
47 -3.303750 2 O dxx 50 -3.306592 2 O dyy
52 -3.313466 2 O dzz 53 -2.587265 2 O dxx
56 -2.539361 2 O dyy 58 -2.541692 2 O dzz
43 -2.222750 2 O s 31 -1.992655 2 O s
Vector 97 Occ=0.000000D+00 E= 3.522008D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.746798 1 C s 6 5.338024 1 C s
2 -4.513756 1 C s 27 -3.008180 1 C dyy
29 -3.005766 1 C dzz 24 -2.926462 1 C dxx
21 -2.755048 1 C dyy 23 -2.756344 1 C dzz
18 -2.731935 1 C dxx 1 2.541712 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676328D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470331 2 O s 39 4.909290 2 O s
31 -4.297734 2 O s 30 2.704556 2 O s
43 -2.350471 2 O s 52 -2.308029 2 O dzz
47 -2.295736 2 O dxx 50 -2.303396 2 O dyy
53 -2.303998 2 O dxx 56 -2.239594 2 O dyy
center of mass
--------------
x = 0.11978922 y = 0.03215440 z = -0.02452879
moments of inertia (a.u.)
------------------
14.072463579330 1.552902619664 -1.184045265697
1.552902619664 73.048449749592 1.275778527311
-1.184045265697 1.275778527311 73.747684288640
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.367052 -0.183000 -0.183000 -0.001053
1 0 1 0 -0.446165 -0.223006 -0.223006 -0.000153
1 0 0 1 0.340356 0.170111 0.170111 0.000134
2 2 0 0 -9.914330 -25.582851 -25.582851 41.251372
2 1 1 0 -1.296716 0.405363 0.405363 -2.107443
2 1 0 1 0.989170 -0.309066 -0.309066 1.607302
2 0 2 0 -9.372985 -8.325827 -8.325827 7.278669
2 0 1 1 -0.709646 0.259103 0.259103 -1.227852
2 0 0 2 -9.761944 -8.183817 -8.183817 6.605690
Line search:
step= 1.00 grad=-1.2D-07 hess=-8.3D-08 energy= -115.632036 mode=accept
new step= 1.00 predicted energy= -115.632036
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 -0.65994919 0.02559359 -0.01951720
2 O 8.0000 0.75128240 0.04950131 -0.03776797
3 H 1.0000 -1.06400925 0.17440426 0.98750290
4 H 1.0000 -1.06402322 -0.90625959 -0.42923995
5 H 1.0000 -0.99975053 0.84819428 -0.64697721
6 H 1.0000 1.07666179 -0.66599185 0.50803209
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.4517658001
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0010528542 -0.0001528670 0.0001339392
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 38.7
Time prior to 1st pass: 38.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320359892 -1.56D+02 1.27D-06 2.21D-08 39.3
d= 0,ls=0.0,diis 2 -115.6320359872 2.08D-09 7.50D-07 4.72D-08 39.7
Total DFT energy = -115.632035987172
One electron energy = -237.222219830098
Coulomb energy = 96.517407154843
Exchange-Corr. energy = -15.378989112015
Nuclear repulsion energy = 40.451765800099
Numeric. integr. density = 18.000001954960
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921010D+01
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464676 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026203D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056552 1 C s 6 0.025018 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054548D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520059 2 O s 39 0.296273 2 O s
31 -0.173005 2 O s 6 0.137840 1 C s
30 -0.112270 2 O s 89 0.092162 6 H s
7 0.070201 1 C px 90 0.067180 6 H s
2 -0.059208 1 C s 36 -0.049619 2 O px
Vector 4 Occ=2.000000D+00 E=-7.060557D-01
MO Center= -4.3D-01, 8.4D-03, -6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423211 1 C s 35 -0.157509 2 O s
2 -0.149543 1 C s 10 0.137658 1 C s
36 -0.130428 2 O px 39 -0.112365 2 O s
80 0.103599 5 H s 60 0.102687 3 H s
70 0.102687 4 H s 1 -0.099194 1 C s
Vector 5 Occ=2.000000D+00 E=-5.289873D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190589 6 H s 37 0.186722 2 O py
36 -0.173414 2 O px 7 0.162705 1 C px
39 0.144143 2 O s 38 -0.142437 2 O pz
89 -0.129883 6 H s 33 0.127994 2 O py
32 -0.114603 2 O px 35 0.113250 2 O s
Vector 6 Occ=2.000000D+00 E=-4.564943D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217460 1 C pz 60 0.179406 3 H s
70 -0.179412 4 H s 8 0.165884 1 C py
38 0.154085 2 O pz 5 0.148258 1 C pz
42 0.126803 2 O pz 59 0.119580 3 H s
69 -0.119585 4 H s 37 0.117541 2 O py
Vector 7 Occ=2.000000D+00 E=-4.441270D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248655 2 O px 80 0.207478 5 H s
40 0.190016 2 O px 7 -0.173739 1 C px
32 0.164787 2 O px 8 0.161030 1 C py
79 0.139298 5 H s 9 -0.122836 1 C pz
39 0.117966 2 O s 3 -0.113424 1 C px
Vector 8 Occ=2.000000D+00 E=-3.534289D-01
MO Center= 6.8D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230147 2 O s 37 0.210372 2 O py
80 -0.180533 5 H s 38 -0.160481 2 O pz
41 0.159441 2 O py 90 -0.154653 6 H s
35 0.149476 2 O s 8 -0.147556 1 C py
36 0.145749 2 O px 33 0.143961 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924749D-01
MO Center= 3.1D-01, -3.7D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314593 2 O pz 42 0.290913 2 O pz
37 0.239982 2 O py 41 0.221918 2 O py
34 0.211443 2 O pz 33 0.161296 2 O py
60 -0.140815 3 H s 70 0.140820 4 H s
61 -0.104540 3 H s 71 0.104546 4 H s
Vector 10 Occ=0.000000D+00 E=-1.609901D-03
MO Center= 7.6D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.314889 1 C s 62 -1.075652 3 H s
72 -1.075616 4 H s 92 -0.872407 6 H s
82 -0.813042 5 H s 10 0.550370 1 C s
91 -0.361449 6 H s 81 -0.352792 5 H s
61 -0.287872 3 H s 71 -0.287869 4 H s
Vector 11 Occ=0.000000D+00 E= 2.110866D-02
MO Center= -8.7D-01, -9.4D-02, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.853112 1 C s 82 -1.379211 5 H s
43 -1.106426 2 O s 92 1.096459 6 H s
62 -1.057242 3 H s 72 -1.057287 4 H s
91 0.326797 6 H s 10 0.245600 1 C s
11 0.174601 1 C px 6 0.159621 1 C s
Vector 12 Occ=0.000000D+00 E= 4.193277D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.416901 3 H s 72 -3.416865 4 H s
17 -0.940481 1 C pz 16 -0.717362 1 C py
61 -0.141637 3 H s 71 0.141635 4 H s
46 0.096777 2 O pz 9 -0.074067 1 C pz
45 0.073814 2 O py 5 -0.059829 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.700012D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.560167 5 H s 62 -1.639194 3 H s
72 -1.639268 4 H s 16 -0.682129 1 C py
17 0.520294 1 C pz 15 0.423690 1 C px
43 -0.292500 2 O s 10 0.283086 1 C s
91 -0.263726 6 H s 81 -0.200762 5 H s
Vector 14 Occ=0.000000D+00 E= 8.016851D-02
MO Center= 2.5D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.933128 6 H s 15 -2.530367 1 C px
14 -2.007043 1 C s 43 1.919853 2 O s
62 -1.463505 3 H s 72 -1.463434 4 H s
82 1.264049 5 H s 10 -0.715170 1 C s
44 -0.643259 2 O px 16 -0.284171 1 C py
Vector 15 Occ=0.000000D+00 E= 9.410478D-02
MO Center= -1.2D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.392428 5 H s 16 -3.152582 1 C py
14 2.926430 1 C s 62 -2.775524 3 H s
72 -2.775615 4 H s 17 2.404685 1 C pz
92 -1.395501 6 H s 43 -1.274212 2 O s
91 1.095088 6 H s 81 0.935820 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112879D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.719513 3 H s 72 -4.719443 4 H s
17 -3.472898 1 C pz 16 -2.648991 1 C py
61 1.181279 3 H s 71 -1.181257 4 H s
46 0.446063 2 O pz 45 0.340240 2 O py
13 -0.145865 1 C pz 12 -0.111259 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286483D-01
MO Center= -1.6D+00, 6.2D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.463195 1 C s 82 -4.495108 5 H s
62 -2.786092 3 H s 72 -2.786047 4 H s
43 -2.076509 2 O s 81 -1.375175 5 H s
15 -1.158130 1 C px 16 0.909180 1 C py
10 -0.693090 1 C s 17 -0.693486 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.746279D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.406019 1 C s 91 -2.087018 6 H s
81 1.498487 5 H s 39 1.490463 2 O s
10 -1.366823 1 C s 92 1.336502 6 H s
62 -0.862989 3 H s 72 -0.863425 4 H s
82 -0.642466 5 H s 12 -0.634703 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890846D-01
MO Center= -5.5D-01, 3.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.740765 5 H s 10 -3.383887 1 C s
14 -2.731473 1 C s 43 1.652149 2 O s
61 1.608890 3 H s 71 1.609576 4 H s
62 -1.309331 3 H s 72 -1.310318 4 H s
81 -1.276381 5 H s 12 1.251888 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896213D-01
MO Center= -1.1D+00, -5.3D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.091273 3 H s 72 -3.090974 4 H s
61 -2.266557 3 H s 71 2.266011 4 H s
13 1.493421 1 C pz 12 1.138942 1 C py
17 -0.779189 1 C pz 16 -0.594212 1 C py
60 -0.456994 3 H s 70 0.456956 4 H s
Vector 21 Occ=0.000000D+00 E= 1.980786D-01
MO Center= 5.0D-01, 3.4D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.085877 1 C s 10 5.790135 1 C s
43 -3.276023 2 O s 82 2.423956 5 H s
62 -2.247030 3 H s 72 -2.246802 4 H s
44 2.061620 2 O px 81 -2.043181 5 H s
16 -1.820028 1 C py 17 1.388386 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.196182D-01
MO Center= 5.9D-02, 1.2D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187461 1 C s 43 -4.088032 2 O s
91 3.265216 6 H s 10 2.483289 1 C s
82 -2.238062 5 H s 81 -1.521884 5 H s
61 -1.485339 3 H s 71 -1.485096 4 H s
39 1.458701 2 O s 11 -1.399912 1 C px
Vector 23 Occ=0.000000D+00 E= 2.247866D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.299111 3 H s 72 -2.299292 4 H s
17 -1.792755 1 C pz 46 1.554668 2 O pz
16 -1.367696 1 C py 45 1.185986 2 O py
42 -0.455075 2 O pz 41 -0.347178 2 O py
61 -0.268890 3 H s 71 0.269474 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526136D-01
MO Center= 3.1D-01, -8.1D-02, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.243673 1 C s 91 -5.279019 6 H s
43 3.509288 2 O s 61 -2.807461 3 H s
71 -2.807619 4 H s 45 -2.761272 2 O py
10 2.660018 1 C s 46 2.106566 2 O pz
92 -1.495238 6 H s 62 -1.205415 3 H s
Vector 25 Occ=0.000000D+00 E= 2.772074D-01
MO Center= -2.0D-01, 8.7D-02, -6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.997616 1 C s 81 -3.128059 5 H s
61 -2.304763 3 H s 71 -2.304776 4 H s
15 -2.174788 1 C px 62 -2.117804 3 H s
72 -2.117703 4 H s 44 -2.027187 2 O px
92 1.760982 6 H s 43 1.459924 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437537D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.403349 1 C s 43 -12.040535 2 O s
10 7.892601 1 C s 82 -2.806245 5 H s
91 2.713852 6 H s 44 2.521202 2 O px
81 -2.001535 5 H s 11 1.915150 1 C px
39 1.599183 2 O s 62 -1.425372 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274638D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.148651 5 H s 16 -1.926618 1 C py
10 -1.859572 1 C s 82 1.551473 5 H s
17 1.469497 1 C pz 14 1.280593 1 C s
80 -1.275186 5 H s 61 -1.004328 3 H s
71 -1.004413 4 H s 92 -0.928392 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363519D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.838729 3 H s 71 1.838683 4 H s
17 1.697153 1 C pz 16 1.294479 1 C py
62 -1.240745 3 H s 72 1.240703 4 H s
60 1.079008 3 H s 70 -1.078983 4 H s
13 -0.580763 1 C pz 12 -0.442965 1 C py
Vector 29 Occ=0.000000D+00 E= 5.226484D-01
MO Center= 2.9D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.368783 1 C s 91 -5.147062 6 H s
14 4.212487 1 C s 61 -2.117854 3 H s
71 -2.117739 4 H s 82 -1.836695 5 H s
81 1.705981 5 H s 90 1.650672 6 H s
12 -1.640950 1 C py 6 -1.541754 1 C s
Vector 30 Occ=0.000000D+00 E= 5.507555D-01
MO Center= -1.0D+00, 2.6D-02, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.532138 1 C s 6 -6.028836 1 C s
43 -4.885397 2 O s 24 -3.434139 1 C dxx
61 -3.360219 3 H s 71 -3.360269 4 H s
27 -3.085420 1 C dyy 29 -3.075530 1 C dzz
81 -2.801750 5 H s 14 2.771936 1 C s
Vector 31 Occ=0.000000D+00 E= 5.572347D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.064526 1 C s 14 8.257466 1 C s
43 -6.933691 2 O s 11 4.457054 1 C px
39 -3.162239 2 O s 6 -2.546789 1 C s
44 2.483318 2 O px 91 1.569779 6 H s
29 -1.524910 1 C dzz 27 -1.499165 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613403D-01
MO Center= -1.1D+00, -1.1D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.580046 3 H s 72 -2.581032 4 H s
13 2.084828 1 C pz 61 -1.906543 3 H s
71 1.905694 4 H s 12 1.590553 1 C py
17 -1.372616 1 C pz 16 -1.047079 1 C py
26 -0.786907 1 C dxz 60 -0.664058 3 H s
Vector 33 Occ=0.000000D+00 E= 5.887057D-01
MO Center= -2.7D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.926638 5 H s 91 -2.564984 6 H s
12 2.126367 1 C py 10 2.004725 1 C s
13 -1.621817 1 C pz 61 1.471215 3 H s
71 1.471328 4 H s 62 -1.361830 3 H s
72 -1.361906 4 H s 16 -1.322716 1 C py
Vector 34 Occ=0.000000D+00 E= 6.087882D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.740226 1 C pz 12 2.088368 1 C py
61 -1.922507 3 H s 71 1.924307 4 H s
62 1.325470 3 H s 72 -1.323379 4 H s
60 -1.129825 3 H s 70 1.128751 4 H s
77 0.597132 4 H py 68 0.591556 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.109819D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.306413 1 C s 10 3.337792 1 C s
81 -3.340207 5 H s 12 1.760718 1 C py
62 -1.575989 3 H s 72 -1.577528 4 H s
61 -1.457464 3 H s 71 -1.455236 4 H s
91 -1.398632 6 H s 13 -1.340480 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.760798D-01
MO Center= -3.2D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.415274 1 C s 6 -3.905839 1 C s
43 -3.846159 2 O s 14 -3.488071 1 C s
11 2.352642 1 C px 29 -2.229737 1 C dzz
27 -2.205444 1 C dyy 39 -1.967272 2 O s
24 -1.798655 1 C dxx 44 1.685278 2 O px
Vector 37 Occ=0.000000D+00 E= 7.086806D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878740 6 H pz 97 0.670362 6 H py
62 -0.466305 3 H s 72 0.466391 4 H s
60 -0.432995 3 H s 70 0.432938 4 H s
17 0.384760 1 C pz 27 -0.372886 1 C dyy
29 0.372546 1 C dzz 46 -0.327438 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.240240D-01
MO Center= 3.7D-01, -1.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.132116 1 C s 43 -2.844419 2 O s
39 2.335249 2 O s 6 -1.882963 1 C s
90 -1.882910 6 H s 91 1.639160 6 H s
41 -1.618900 2 O py 45 1.464405 2 O py
80 1.377554 5 H s 27 -1.230679 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.707455D-01
MO Center= -1.0D+00, -1.9D-03, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777340 3 H py 78 0.724298 4 H pz
88 -0.551844 5 H pz 87 -0.420926 5 H py
77 -0.298085 4 H py 60 -0.097990 3 H s
70 0.098008 4 H s 68 -0.096011 3 H pz
27 -0.092165 1 C dyy 29 0.092200 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676733D-01
MO Center= -7.1D-02, 5.1D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.808322 2 O s 90 -2.830221 6 H s
41 -1.991342 2 O py 43 -1.707946 2 O s
42 1.519039 2 O pz 80 1.166678 5 H s
97 -1.089668 6 H py 28 1.050852 1 C dyz
98 0.831255 6 H pz 45 0.694149 2 O py
Vector 41 Occ=0.000000D+00 E= 1.016884D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.449782 1 C s 14 5.079410 1 C s
43 -4.445951 2 O s 40 3.302118 2 O px
11 2.769453 1 C px 61 -1.154028 3 H s
71 -1.154031 4 H s 81 -1.119747 5 H s
24 1.084970 1 C dxx 82 -1.003184 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029290D+00
MO Center= -6.8D-01, 4.8D-03, -3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.714732 1 C pz 12 1.308065 1 C py
60 -0.823230 3 H s 70 0.823272 4 H s
66 -0.676221 3 H px 76 0.676239 4 H px
88 -0.606996 5 H pz 61 -0.466625 3 H s
71 0.466655 4 H s 87 -0.463025 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074538D+00
MO Center= 2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.469946 2 O s 43 -6.197361 2 O s
14 4.282653 1 C s 35 -2.766993 2 O s
40 -1.773530 2 O px 91 1.658911 6 H s
53 -1.350836 2 O dxx 56 -1.321762 2 O dyy
58 -1.294851 2 O dzz 11 -1.238500 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095323D+00
MO Center= -1.5D-01, -3.1D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.911553 1 C dxz 60 1.483268 3 H s
70 -1.483265 4 H s 25 1.458070 1 C dxy
42 -1.112948 2 O pz 41 -0.848883 2 O py
27 0.794413 1 C dyy 29 -0.794475 1 C dzz
61 -0.747619 3 H s 71 0.747545 4 H s
Vector 45 Occ=0.000000D+00 E= 1.132261D+00
MO Center= -8.2D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.444324 2 O s 11 2.425636 1 C px
40 1.393333 2 O px 86 -1.338518 5 H px
12 1.080902 1 C py 29 1.077627 1 C dzz
27 1.051655 1 C dyy 6 0.988141 1 C s
66 -0.885450 3 H px 76 -0.883051 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132523D+00
MO Center= 3.6D-01, 4.2D-02, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.341077 2 O pz 13 1.222780 1 C pz
62 1.191870 3 H s 72 -1.189357 4 H s
17 -1.174278 1 C pz 60 -1.171804 3 H s
70 1.173372 4 H s 41 -1.020274 2 O py
12 0.925692 1 C py 16 -0.895020 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164179D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.941966 2 O s 80 -2.378788 5 H s
90 -2.288666 6 H s 41 -2.146984 2 O py
28 -2.053989 1 C dyz 12 1.789576 1 C py
43 1.682334 2 O s 42 1.637547 2 O pz
82 1.556234 5 H s 10 -1.483490 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209926D+00
MO Center= -5.5D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.724748 1 C s 43 -2.818916 2 O s
14 2.571865 1 C s 12 2.088071 1 C py
11 1.783954 1 C px 40 1.710562 2 O px
13 -1.592899 1 C pz 81 -1.454504 5 H s
27 -1.264104 1 C dyy 39 -1.224597 2 O s
Vector 49 Occ=0.000000D+00 E= 1.276539D+00
MO Center= -2.4D-01, -1.0D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893156 1 C s 14 4.324515 1 C s
11 3.696735 1 C px 43 -3.559641 2 O s
39 -2.586252 2 O s 6 -2.200555 1 C s
27 -1.805995 1 C dyy 29 -1.796330 1 C dzz
44 1.392614 2 O px 80 1.367571 5 H s
Vector 50 Occ=0.000000D+00 E= 1.313724D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.405048 1 C dxz 13 1.287964 1 C pz
27 1.290723 1 C dyy 29 -1.290769 1 C dzz
88 -1.255408 5 H pz 25 -1.071705 1 C dxy
12 0.982443 1 C py 87 -0.957609 5 H py
67 -0.784220 3 H py 78 -0.753162 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.353874D+00
MO Center= -2.5D-01, -7.4D-02, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.784720 6 H s 28 -2.483441 1 C dyz
10 -2.164209 1 C s 25 2.003338 1 C dxy
26 -1.528120 1 C dxz 43 -1.490877 2 O s
39 1.334718 2 O s 90 -1.278227 6 H s
41 -1.249197 2 O py 45 1.236835 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417226D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899936 1 C s 39 2.808851 2 O s
80 2.670722 5 H s 6 -2.480343 1 C s
12 -2.275727 1 C py 27 -2.014940 1 C dyy
29 -2.016894 1 C dzz 61 -1.746728 3 H s
71 -1.746793 4 H s 13 1.735834 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443375D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.541432 3 H s 70 3.541388 4 H s
13 3.255675 1 C pz 12 2.483385 1 C py
61 -2.177729 3 H s 71 2.177729 4 H s
68 2.046734 3 H pz 26 -1.989655 1 C dxz
77 1.938027 4 H py 9 1.736568 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470628D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.704576 1 C s 80 -3.278884 5 H s
28 -3.101123 1 C dyz 39 2.572993 2 O s
81 -2.134680 5 H s 14 1.977301 1 C s
29 -1.920422 1 C dzz 12 1.879823 1 C py
6 -1.860686 1 C s 60 1.827303 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516277D+00
MO Center= -3.5D-01, -1.3D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.859392 1 C s 6 -9.172059 1 C s
27 -6.828925 1 C dyy 29 -6.758185 1 C dzz
24 -6.197382 1 C dxx 43 -4.611074 2 O s
60 2.803639 3 H s 70 2.803663 4 H s
80 2.666849 5 H s 11 1.622445 1 C px
Vector 56 Occ=0.000000D+00 E= 1.541908D+00
MO Center= -9.4D-01, -5.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.970717 1 C s 10 3.342625 1 C s
60 -2.829877 3 H s 70 -2.829985 4 H s
11 -2.408106 1 C px 14 2.152472 1 C s
80 -2.114780 5 H s 61 -2.069491 3 H s
71 -2.069501 4 H s 81 -1.967325 5 H s
Vector 57 Occ=0.000000D+00 E= 1.853258D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.977933 2 O dyy 58 -0.977934 2 O dzz
60 -0.957395 3 H s 70 0.957235 4 H s
27 -0.730743 1 C dyy 29 0.730861 1 C dzz
98 0.631704 6 H pz 13 0.617055 1 C pz
57 0.535978 2 O dyz 42 -0.495765 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.985877D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.144247 1 C dxy 39 1.717017 2 O s
26 -1.635422 1 C dxz 10 1.455634 1 C s
54 1.437740 2 O dxy 41 -1.420000 2 O py
90 -1.373131 6 H s 57 -1.199819 2 O dyz
55 -1.096568 2 O dxz 42 1.083126 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.016123D+00
MO Center= 2.6D-01, 6.1D-02, -4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.477488 1 C dxz 25 1.889653 1 C dxy
55 1.723524 2 O dxz 54 1.314573 2 O dxy
42 -0.898142 2 O pz 41 -0.685018 2 O py
60 0.628322 3 H s 70 -0.628316 4 H s
77 -0.535572 4 H py 68 -0.520142 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.191041D+00
MO Center= 4.0D-01, -6.0D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.959618 2 O s 40 -2.729236 2 O px
11 -1.783847 1 C px 6 -1.749579 1 C s
24 -1.671824 1 C dxx 10 -1.488026 1 C s
14 -1.493125 1 C s 58 -1.289124 2 O dzz
56 -1.206091 2 O dyy 35 -1.172117 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280259D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.450176 2 O s 90 -7.487290 6 H s
41 -3.142197 2 O py 42 2.396993 2 O pz
97 -2.279063 6 H py 57 -2.172546 2 O dyz
98 1.738537 6 H pz 6 -1.657844 1 C s
10 1.633144 1 C s 43 -1.611109 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582755D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.637035 3 H s 70 -2.637221 4 H s
13 -1.253721 1 C pz 59 -1.114005 3 H s
69 1.114084 4 H s 12 -0.956498 1 C py
68 -0.858229 3 H pz 77 -0.819286 4 H py
9 -0.703949 1 C pz 17 0.649175 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593708D+00
MO Center= 1.9D-01, -9.8D-03, 7.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.275587 5 H s 39 1.645256 2 O s
14 1.417523 1 C s 40 1.352415 2 O px
10 1.313042 1 C s 53 -1.180447 2 O dxx
57 -1.031235 2 O dyz 41 -0.974519 2 O py
11 0.948865 1 C px 90 -0.890242 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773378D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.702872 5 H s 90 -2.485386 6 H s
10 -1.809581 1 C s 14 -1.513392 1 C s
43 1.495871 2 O s 12 -1.287479 1 C py
6 -1.276770 1 C s 79 -1.251008 5 H s
87 -1.047049 5 H py 13 0.982020 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.991235D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.759397 3 H s 70 -4.759446 4 H s
6 4.563739 1 C s 14 -3.883522 1 C s
39 -3.227970 2 O s 80 -2.953516 5 H s
24 2.524369 1 C dxx 29 2.415902 1 C dzz
27 2.364594 1 C dyy 43 1.607952 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122466D+00
MO Center= 4.6D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.590202 2 O s 43 -3.759780 2 O s
80 2.987606 5 H s 14 2.481358 1 C s
56 -1.818202 2 O dyy 58 -1.723347 2 O dzz
6 -1.712116 1 C s 10 1.678948 1 C s
53 -1.402462 2 O dxx 91 1.339721 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165174D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.923450 3 H s 70 -1.923311 4 H s
13 -1.098045 1 C pz 26 0.887661 1 C dxz
12 -0.837492 1 C py 27 0.727328 1 C dyy
29 -0.727382 1 C dzz 20 -0.695779 1 C dxz
25 0.677036 1 C dxy 9 -0.639442 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228823D+00
MO Center= -3.7D-01, 6.7D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.681815 2 O s 10 1.892467 1 C s
43 -1.885489 2 O s 90 -1.281329 6 H s
14 1.258657 1 C s 28 -1.203101 1 C dyz
6 -1.149932 1 C s 60 0.954496 3 H s
70 0.954598 4 H s 29 -0.880786 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303221D+00
MO Center= -6.8D-01, -3.4D-03, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326330 1 C dxz 20 -1.092385 1 C dxz
25 1.011614 1 C dxy 19 -0.833123 1 C dxy
27 -0.677916 1 C dyy 29 0.677731 1 C dzz
21 0.497893 1 C dyy 23 -0.497869 1 C dzz
28 -0.371659 1 C dyz 42 -0.355221 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387357D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865457 2 O s 28 -1.696457 1 C dyz
90 -1.370290 6 H s 25 1.243020 1 C dxy
22 1.081083 1 C dyz 19 -0.990995 1 C dxy
26 -0.948121 1 C dxz 41 -0.882315 2 O py
80 -0.882042 5 H s 20 0.755894 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.451494D+00
MO Center= -5.2D-01, 6.5D-03, -4.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.632805 2 O s 10 -3.003332 1 C s
11 -2.501130 1 C px 7 -2.247540 1 C px
6 2.180225 1 C s 29 1.845060 1 C dzz
60 -1.825076 3 H s 70 -1.825097 4 H s
27 1.795056 1 C dyy 80 -1.771719 5 H s
Vector 72 Occ=0.000000D+00 E= 3.576128D+00
MO Center= -5.4D-01, -8.3D-03, 6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.064515 5 H s 8 -2.600121 1 C py
28 2.095292 1 C dyz 60 -2.009654 3 H s
70 -2.008142 4 H s 9 1.984373 1 C pz
12 -1.628715 1 C py 13 1.243081 1 C pz
25 1.215297 1 C dxy 87 -1.105668 5 H py
Vector 73 Occ=0.000000D+00 E= 3.581782D+00
MO Center= -7.0D-01, -2.9D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.288925 3 H s 70 -3.289839 4 H s
9 -2.831631 1 C pz 8 -2.160868 1 C py
13 -2.022362 1 C pz 12 -1.543222 1 C py
68 -1.476838 3 H pz 77 -1.421138 4 H py
26 1.352069 1 C dxz 5 1.115771 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.656783D+00
MO Center= -2.9D-01, 4.4D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.384025 1 C px 39 -1.858370 2 O s
80 1.839820 5 H s 40 1.673919 2 O px
53 -1.050077 2 O dxx 11 1.023998 1 C px
90 0.906342 6 H s 3 -0.870863 1 C px
87 -0.843624 5 H py 14 -0.798209 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806940D+00
MO Center= -5.1D-01, -2.9D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577181 5 H pz 64 0.565206 3 H py
75 0.517150 4 H pz 95 -0.497175 6 H pz
67 -0.457798 3 H py 84 -0.440258 5 H py
78 -0.431898 4 H pz 94 -0.379254 6 H py
88 0.366248 5 H pz 60 0.327096 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830763D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808095 6 H pz 94 0.616451 6 H py
60 -0.527519 3 H s 70 0.527523 4 H s
64 0.478974 3 H py 98 -0.475698 6 H pz
75 0.458101 4 H pz 27 -0.424821 1 C dyy
29 0.424818 1 C dzz 13 0.392478 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.932375D+00
MO Center= -3.6D-01, 8.4D-02, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.030909 1 C py 86 -0.827692 5 H px
25 0.820104 1 C dxy 13 -0.786404 1 C pz
83 0.753734 5 H px 43 -0.740687 2 O s
28 -0.709698 1 C dyz 26 -0.625739 1 C dxz
80 -0.621441 5 H s 93 0.580834 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953297D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747423 3 H px 73 -0.747504 4 H px
26 0.699155 1 C dxz 9 -0.601596 1 C pz
25 0.533483 1 C dxy 60 0.526205 3 H s
70 -0.526117 4 H s 20 -0.485617 1 C dxz
66 -0.483077 3 H px 68 -0.482731 3 H pz
Vector 79 Occ=0.000000D+00 E= 4.093775D+00
MO Center= -1.1D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.327914 5 H s 28 1.221252 1 C dyz
39 -1.145670 2 O s 8 -0.996456 1 C py
10 0.918696 1 C s 93 -0.829165 6 H px
9 0.760171 1 C pz 90 0.673378 6 H s
11 0.620312 1 C px 91 -0.561428 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111591D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750289 5 H pz 88 -0.727645 5 H pz
13 0.594992 1 C pz 84 0.572299 5 H py
87 -0.555041 5 H py 27 0.534593 1 C dyy
29 -0.534606 1 C dzz 20 0.470898 1 C dxz
67 -0.464256 3 H py 78 -0.464839 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116506D+00
MO Center= -5.3D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.048324 1 C py 13 -0.799923 1 C pz
80 -0.712723 5 H s 75 -0.652330 4 H pz
64 0.641710 3 H py 67 -0.636311 3 H py
78 0.635544 4 H pz 93 0.589573 6 H px
19 0.531047 1 C dxy 43 -0.468593 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147960D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447185 1 C s 11 1.445220 1 C px
14 0.848200 1 C s 28 -0.811855 1 C dyz
63 0.686306 3 H px 73 0.686318 4 H px
7 -0.648737 1 C px 66 -0.640298 3 H px
76 -0.640305 4 H px 86 -0.615444 5 H px
Vector 83 Occ=0.000000D+00 E= 4.263692D+00
MO Center= 5.8D-01, -2.3D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.552935 6 H s 39 1.414783 2 O s
57 0.873645 2 O dyz 94 0.856888 6 H py
6 -0.798220 1 C s 60 0.783629 3 H s
70 0.783643 4 H s 90 0.760665 6 H s
95 -0.653660 6 H pz 28 -0.650072 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.414403D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.732798 1 C s 6 1.193043 1 C s
39 -1.123624 2 O s 40 1.078090 2 O px
29 1.033911 1 C dzz 27 1.002612 1 C dyy
81 -1.004690 5 H s 61 -0.810108 3 H s
71 -0.810108 4 H s 24 0.792948 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.043967D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129202 1 C pz 8 0.861345 1 C py
65 0.838032 3 H pz 60 -0.808171 3 H s
70 0.808172 4 H s 20 -0.774949 1 C dxz
74 0.775798 4 H py 19 -0.591131 1 C dxy
21 -0.576978 1 C dyy 23 0.576988 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082085D+00
MO Center= 7.6D-01, 4.4D-02, -3.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.239174 2 O pz 34 -1.009723 2 O pz
37 0.945275 2 O py 42 -0.840899 2 O pz
33 -0.770241 2 O py 41 -0.641488 2 O py
62 0.391950 3 H s 72 -0.391965 4 H s
17 -0.344256 1 C pz 46 0.340574 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.084518D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.227760 1 C py 22 -1.192459 1 C dyz
80 -1.146396 5 H s 9 -0.936516 1 C pz
84 0.792554 5 H py 19 -0.698244 1 C dxy
85 -0.604544 5 H pz 81 0.548529 5 H s
60 0.536475 3 H s 70 0.536456 4 H s
Vector 88 Occ=0.000000D+00 E= 5.560041D+00
MO Center= 4.8D-01, -2.7D-03, 2.0D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.332472 1 C s 36 -1.226716 2 O px
7 -1.163705 1 C px 32 0.917632 2 O px
37 -0.896087 2 O py 90 -0.783554 6 H s
38 0.683577 2 O pz 24 -0.660729 1 C dxx
53 0.659509 2 O dxx 33 0.597210 2 O py
Vector 89 Occ=0.000000D+00 E= 6.034698D+00
MO Center= 7.0D-01, -8.2D-02, 6.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.686626 6 H s 37 1.300644 2 O py
36 -1.148326 2 O px 57 1.129021 2 O dyz
38 -0.992165 2 O pz 33 -0.761216 2 O py
32 0.738388 2 O px 54 0.717155 2 O dxy
56 -0.689001 2 O dyy 94 0.674120 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957431D+00
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.942146 2 O dyy 52 -0.942145 2 O dzz
56 -0.573670 2 O dyy 58 0.573667 2 O dzz
51 0.516349 2 O dyz 57 -0.314400 2 O dyz
49 -0.310372 2 O dxz 60 0.271554 3 H s
70 -0.271489 4 H s 27 0.247284 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045615D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.565093 2 O dxz 48 1.193941 2 O dxy
55 -1.049874 2 O dxz 54 -0.800907 2 O dxy
26 -0.514989 1 C dxz 25 -0.392865 1 C dxy
13 -0.384333 1 C pz 42 0.340490 2 O pz
12 -0.293178 1 C py 60 0.267333 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102074D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.698665 2 O s 51 1.293730 2 O dyz
48 -1.190201 2 O dxy 90 -1.038978 6 H s
49 0.907988 2 O dxz 54 0.874434 2 O dxy
57 -0.873264 2 O dyz 41 -0.788180 2 O py
55 -0.667092 2 O dxz 10 0.613035 1 C s
Vector 93 Occ=0.000000D+00 E= 7.281827D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.203634 2 O s 6 -1.463628 1 C s
40 -1.065386 2 O px 24 -0.984158 1 C dxx
47 -0.939769 2 O dxx 90 -0.829229 6 H s
51 0.822689 2 O dyz 58 -0.764984 2 O dzz
48 0.756699 2 O dxy 7 -0.721661 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516697D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.909298 6 H s 40 -1.282281 2 O px
51 -1.220083 2 O dyz 57 1.121122 2 O dyz
41 0.976312 2 O py 6 -0.875934 1 C s
39 -0.807443 2 O s 48 -0.795837 2 O dxy
53 0.771799 2 O dxx 47 -0.750033 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839308D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.289434 1 C s 6 6.062616 1 C s
18 -3.206051 1 C dxx 21 -3.212625 1 C dyy
23 -3.213198 1 C dzz 27 -2.861706 1 C dyy
29 -2.866659 1 C dzz 24 -2.800628 1 C dxx
2 -1.825291 1 C s 43 -1.181957 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767404D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963753 2 O s 39 5.109062 2 O s
47 -3.303750 2 O dxx 50 -3.306592 2 O dyy
52 -3.313467 2 O dzz 53 -2.587265 2 O dxx
56 -2.539361 2 O dyy 58 -2.541692 2 O dzz
43 -2.222751 2 O s 31 -1.992655 2 O s
Vector 97 Occ=0.000000D+00 E= 3.522005D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.746802 1 C s 6 5.338026 1 C s
2 -4.513757 1 C s 27 -3.008181 1 C dyy
29 -3.005767 1 C dzz 24 -2.926463 1 C dxx
21 -2.755049 1 C dyy 23 -2.756345 1 C dzz
18 -2.731936 1 C dxx 1 2.541712 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676330D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470329 2 O s 39 4.909289 2 O s
31 -4.297734 2 O s 30 2.704556 2 O s
43 -2.350470 2 O s 52 -2.308029 2 O dzz
47 -2.295735 2 O dxx 50 -2.303396 2 O dyy
53 -2.303998 2 O dxx 56 -2.239593 2 O dyy
center of mass
--------------
x = 0.11978922 y = 0.03215440 z = -0.02452879
moments of inertia (a.u.)
------------------
14.072463579330 1.552902619664 -1.184045265697
1.552902619664 73.048449749592 1.275778527311
-1.184045265697 1.275778527311 73.747684288640
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.367006 -0.182977 -0.182977 -0.001053
1 0 1 0 -0.446157 -0.223002 -0.223002 -0.000153
1 0 0 1 0.340350 0.170108 0.170108 0.000134
2 2 0 0 -9.914217 -25.582795 -25.582795 41.251372
2 1 1 0 -1.296691 0.405376 0.405376 -2.107443
2 1 0 1 0.989151 -0.309076 -0.309076 1.607302
2 0 2 0 -9.372919 -8.325794 -8.325794 7.278669
2 0 1 1 -0.709638 0.259107 0.259107 -1.227852
2 0 0 2 -9.761875 -8.183783 -8.183783 6.605690
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000005 -0.000002 0.000001
2 O 1.419718 0.093544 -0.071371 0.000002 0.000007 -0.000005
3 H -2.010686 0.329576 1.866110 -0.000002 0.000003 -0.000001
4 H -2.010712 -1.712582 -0.811146 -0.000002 0.000002 -0.000003
5 H -1.889255 1.602855 -1.222610 0.000001 -0.000003 0.000002
6 H 2.034596 -1.258542 0.960041 -0.000004 -0.000007 0.000005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.35 |
----------------------------------------
| WALL | 0.01 | 0.40 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -115.63203599 -2.0D-07 0.00000 0.00000 0.00014 0.00029 41.9
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 1.41155 -0.00000
2 Stretch 1 3 1.09522 0.00000
3 Stretch 1 4 1.09522 0.00000
4 Stretch 1 5 1.08896 -0.00000
5 Stretch 2 6 0.95692 0.00000
6 Bend 1 2 6 108.65756 -0.00000
7 Bend 2 1 3 112.23678 0.00000
8 Bend 2 1 4 112.23675 0.00000
9 Bend 2 1 5 106.96130 0.00000
10 Bend 3 1 4 108.87274 0.00000
11 Bend 3 1 5 108.18211 -0.00000
12 Bend 4 1 5 108.18214 -0.00000
13 Torsion 3 1 2 6 61.49964 0.00000
14 Torsion 4 1 2 6 -61.50358 -0.00000
15 Torsion 5 1 2 6 179.99802 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -115.63203599 -2.0D-07 0.00000 0.00000 0.00014 0.00029 41.9
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 1.41155 -0.00000
2 Stretch 1 3 1.09522 0.00000
3 Stretch 1 4 1.09522 0.00000
4 Stretch 1 5 1.08896 -0.00000
5 Stretch 2 6 0.95692 0.00000
6 Bend 1 2 6 108.65756 -0.00000
7 Bend 2 1 3 112.23678 0.00000
8 Bend 2 1 4 112.23675 0.00000
9 Bend 2 1 5 106.96130 0.00000
10 Bend 3 1 4 108.87274 0.00000
11 Bend 3 1 5 108.18211 -0.00000
12 Bend 4 1 5 108.18214 -0.00000
13 Torsion 3 1 2 6 61.49964 0.00000
14 Torsion 4 1 2 6 -61.50358 -0.00000
15 Torsion 5 1 2 6 179.99802 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.65994919 0.02559359 -0.01951720
2 O 8.0000 0.75128240 0.04950131 -0.03776797
3 H 1.0000 -1.06400925 0.17440426 0.98750290
4 H 1.0000 -1.06402322 -0.90625959 -0.42923995
5 H 1.0000 -0.99975053 0.84819428 -0.64697721
6 H 1.0000 1.07666179 -0.66599185 0.50803209
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.4517658001
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0010528542 -0.0001528670 0.0001339392
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 1.41155 -0.01244
2 Stretch 1 3 1.09522 0.00159
3 Stretch 1 4 1.09522 0.00159
4 Stretch 1 5 1.08896 0.00150
5 Stretch 2 6 0.95692 -0.00310
6 Bend 1 2 6 108.65756 -0.23456
7 Bend 2 1 3 112.23678 0.22630
8 Bend 2 1 4 112.23675 0.22632
9 Bend 2 1 5 106.96130 0.26746
10 Bend 3 1 4 108.87274 -0.19763
11 Bend 3 1 5 108.18211 -0.27506
12 Bend 4 1 5 108.18214 -0.27503
13 Torsion 3 1 2 6 61.49964 0.03973
14 Torsion 4 1 2 6 -61.50358 -0.03934
15 Torsion 5 1 2 6 179.99802 0.00017
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.66745 | 1.41155
3 H | 1 C | 2.06966 | 1.09522
4 H | 1 C | 2.06966 | 1.09522
5 H | 1 C | 2.05784 | 1.08896
6 H | 2 O | 1.80832 | 0.95692
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 112.24
2 O | 1 C | 4 H | 112.24
2 O | 1 C | 5 H | 106.96
3 H | 1 C | 4 H | 108.87
3 H | 1 C | 5 H | 108.18
4 H | 1 C | 5 H | 108.18
1 C | 2 O | 6 H | 108.66
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
Task times cpu: 30.6s wall: 39.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 43.4
Time prior to 1st pass: 43.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256104
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -115.6320359912 -1.56D+02 1.28D-07 1.95D-10 44.0
d= 0,ls=0.0,diis 2 -115.6320359912 8.70D-12 7.05D-08 2.95D-10 44.4
Total DFT energy = -115.632035991236
One electron energy = -237.222364171255
Coulomb energy = 96.517577009268
Exchange-Corr. energy = -15.379014629347
Nuclear repulsion energy = 40.451765800099
Numeric. integr. density = 18.000001955042
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921009D+01
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552759 2 O s 31 0.464676 2 O s
Vector 2 Occ=2.000000D+00 E=-1.026202D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.455316 1 C s
10 0.056552 1 C s 6 0.025018 1 C s
Vector 3 Occ=2.000000D+00 E=-1.054546D+00
MO Center= 5.7D-01, -6.7D-02, 5.1D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.520058 2 O s 39 0.296273 2 O s
31 -0.173005 2 O s 6 0.137840 1 C s
30 -0.112270 2 O s 89 0.092162 6 H s
7 0.070201 1 C px 90 0.067180 6 H s
2 -0.059208 1 C s 36 -0.049618 2 O px
Vector 4 Occ=2.000000D+00 E=-7.060542D-01
MO Center= -4.3D-01, 8.4D-03, -6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.423211 1 C s 35 -0.157508 2 O s
2 -0.149543 1 C s 10 0.137658 1 C s
36 -0.130429 2 O px 39 -0.112364 2 O s
80 0.103599 5 H s 60 0.102687 3 H s
70 0.102688 4 H s 1 -0.099194 1 C s
Vector 5 Occ=2.000000D+00 E=-5.289858D-01
MO Center= 1.0D-01, -1.1D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.190590 6 H s 37 0.186722 2 O py
36 -0.173414 2 O px 7 0.162704 1 C px
39 0.144144 2 O s 38 -0.142437 2 O pz
89 -0.129883 6 H s 33 0.127993 2 O py
32 -0.114603 2 O px 35 0.113251 2 O s
Vector 6 Occ=2.000000D+00 E=-4.564928D-01
MO Center= -4.6D-01, -1.0D-01, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217459 1 C pz 60 0.179406 3 H s
70 -0.179412 4 H s 8 0.165884 1 C py
38 0.154085 2 O pz 5 0.148258 1 C pz
42 0.126803 2 O pz 59 0.119580 3 H s
69 -0.119585 4 H s 37 0.117541 2 O py
Vector 7 Occ=2.000000D+00 E=-4.441254D-01
MO Center= -1.4D-01, 2.3D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248655 2 O px 80 0.207478 5 H s
40 0.190016 2 O px 7 -0.173739 1 C px
32 0.164787 2 O px 8 0.161030 1 C py
79 0.139298 5 H s 9 -0.122836 1 C pz
39 0.117966 2 O s 3 -0.113424 1 C px
Vector 8 Occ=2.000000D+00 E=-3.534275D-01
MO Center= 6.8D-02, 1.2D-01, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.230147 2 O s 37 0.210372 2 O py
80 -0.180533 5 H s 38 -0.160481 2 O pz
41 0.159441 2 O py 90 -0.154653 6 H s
35 0.149476 2 O s 8 -0.147556 1 C py
36 0.145749 2 O px 33 0.143960 2 O py
Vector 9 Occ=2.000000D+00 E=-2.924736D-01
MO Center= 3.1D-01, -3.7D-02, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.314593 2 O pz 42 0.290913 2 O pz
37 0.239982 2 O py 41 0.221918 2 O py
34 0.211443 2 O pz 33 0.161296 2 O py
60 -0.140815 3 H s 70 0.140821 4 H s
61 -0.104540 3 H s 71 0.104546 4 H s
Vector 10 Occ=0.000000D+00 E=-1.609754D-03
MO Center= 7.6D-02, -8.6D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.314896 1 C s 62 -1.075653 3 H s
72 -1.075617 4 H s 92 -0.872412 6 H s
82 -0.813040 5 H s 10 0.550371 1 C s
91 -0.361450 6 H s 81 -0.352792 5 H s
61 -0.287872 3 H s 71 -0.287869 4 H s
Vector 11 Occ=0.000000D+00 E= 2.110881D-02
MO Center= -8.7D-01, -9.4D-02, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.853123 1 C s 82 -1.379212 5 H s
43 -1.106427 2 O s 92 1.096463 6 H s
62 -1.057248 3 H s 72 -1.057294 4 H s
91 0.326797 6 H s 10 0.245598 1 C s
11 0.174600 1 C px 6 0.159620 1 C s
Vector 12 Occ=0.000000D+00 E= 4.193291D-02
MO Center= -1.4D+00, -7.9D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.416907 3 H s 72 -3.416872 4 H s
17 -0.940484 1 C pz 16 -0.717365 1 C py
61 -0.141638 3 H s 71 0.141637 4 H s
46 0.096777 2 O pz 9 -0.074067 1 C pz
45 0.073814 2 O py 5 -0.059829 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.700034D-02
MO Center= -1.2D+00, 1.0D+00, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.560177 5 H s 62 -1.639196 3 H s
72 -1.639270 4 H s 16 -0.682130 1 C py
17 0.520295 1 C pz 15 0.423687 1 C px
43 -0.292495 2 O s 10 0.283084 1 C s
91 -0.263728 6 H s 81 -0.200765 5 H s
Vector 14 Occ=0.000000D+00 E= 8.016870D-02
MO Center= 2.5D-02, -2.6D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.933130 6 H s 15 -2.530374 1 C px
14 -2.007045 1 C s 43 1.919860 2 O s
62 -1.463500 3 H s 72 -1.463429 4 H s
82 1.264033 5 H s 10 -0.715170 1 C s
44 -0.643260 2 O px 16 -0.284164 1 C py
Vector 15 Occ=0.000000D+00 E= 9.410493D-02
MO Center= -1.2D-01, -6.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.392435 5 H s 16 -3.152585 1 C py
14 2.926435 1 C s 62 -2.775531 3 H s
72 -2.775622 4 H s 17 2.404687 1 C pz
92 -1.395496 6 H s 43 -1.274210 2 O s
91 1.095087 6 H s 81 0.935817 5 H s
Vector 16 Occ=0.000000D+00 E= 1.112882D-01
MO Center= -7.2D-01, 5.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.719516 3 H s 72 -4.719446 4 H s
17 -3.472900 1 C pz 16 -2.648993 1 C py
61 1.181278 3 H s 71 -1.181256 4 H s
46 0.446064 2 O pz 45 0.340240 2 O py
13 -0.145863 1 C pz 12 -0.111257 1 C py
Vector 17 Occ=0.000000D+00 E= 1.286485D-01
MO Center= -1.6D+00, 6.2D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.463207 1 C s 82 -4.495110 5 H s
62 -2.786090 3 H s 72 -2.786046 4 H s
43 -2.076514 2 O s 81 -1.375180 5 H s
15 -1.158129 1 C px 16 0.909181 1 C py
10 -0.693083 1 C s 17 -0.693486 1 C pz
Vector 18 Occ=0.000000D+00 E= 1.746282D-01
MO Center= 3.2D-01, -4.2D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.406038 1 C s 91 -2.087040 6 H s
81 1.498477 5 H s 39 1.490463 2 O s
10 -1.366838 1 C s 92 1.336512 6 H s
62 -0.863015 3 H s 72 -0.863450 4 H s
82 -0.642439 5 H s 12 -0.634695 1 C py
Vector 19 Occ=0.000000D+00 E= 1.890852D-01
MO Center= -5.5D-01, 3.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.740721 5 H s 10 -3.384016 1 C s
14 -2.731621 1 C s 43 1.652239 2 O s
61 1.608919 3 H s 71 1.609604 4 H s
62 -1.309286 3 H s 72 -1.310273 4 H s
81 -1.276347 5 H s 12 1.251888 1 C py
Vector 20 Occ=0.000000D+00 E= 1.896218D-01
MO Center= -1.1D+00, -5.3D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.091259 3 H s 72 -3.090960 4 H s
61 -2.266562 3 H s 71 2.266016 4 H s
13 1.493425 1 C pz 12 1.138945 1 C py
17 -0.779179 1 C pz 16 -0.594205 1 C py
60 -0.456995 3 H s 70 0.456957 4 H s
Vector 21 Occ=0.000000D+00 E= 1.980790D-01
MO Center= 5.0D-01, 3.4D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.085793 1 C s 10 5.790069 1 C s
43 -3.275975 2 O s 82 2.424040 5 H s
62 -2.247053 3 H s 72 -2.246825 4 H s
44 2.061603 2 O px 81 -2.043206 5 H s
16 -1.820045 1 C py 17 1.388398 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.196190D-01
MO Center= 5.9D-02, 1.2D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187513 1 C s 43 -4.088068 2 O s
91 3.265227 6 H s 10 2.483298 1 C s
82 -2.238044 5 H s 81 -1.521912 5 H s
61 -1.485341 3 H s 71 -1.485098 4 H s
39 1.458723 2 O s 11 -1.399916 1 C px
Vector 23 Occ=0.000000D+00 E= 2.247869D-01
MO Center= 5.1D-01, 3.9D-02, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.299118 3 H s 72 -2.299298 4 H s
17 -1.792755 1 C pz 46 1.554667 2 O pz
16 -1.367696 1 C py 45 1.185985 2 O py
42 -0.455076 2 O pz 41 -0.347179 2 O py
61 -0.268899 3 H s 71 0.269483 4 H s
Vector 24 Occ=0.000000D+00 E= 2.526139D-01
MO Center= 3.1D-01, -8.1D-02, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.243705 1 C s 91 -5.279009 6 H s
43 3.509282 2 O s 61 -2.807476 3 H s
71 -2.807634 4 H s 45 -2.761267 2 O py
10 2.660033 1 C s 46 2.106563 2 O pz
92 -1.495233 6 H s 62 -1.205418 3 H s
Vector 25 Occ=0.000000D+00 E= 2.772079D-01
MO Center= -2.0D-01, 8.7D-02, -6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.997531 1 C s 81 -3.128047 5 H s
61 -2.304743 3 H s 71 -2.304756 4 H s
15 -2.174798 1 C px 62 -2.117797 3 H s
72 -2.117695 4 H s 44 -2.027188 2 O px
92 1.760989 6 H s 43 1.459960 2 O s
Vector 26 Occ=0.000000D+00 E= 3.437543D-01
MO Center= 2.0D-01, 2.9D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.403368 1 C s 43 -12.040536 2 O s
10 7.892626 1 C s 82 -2.806244 5 H s
91 2.713848 6 H s 44 2.521204 2 O px
81 -2.001543 5 H s 11 1.915163 1 C px
39 1.599170 2 O s 62 -1.425379 3 H s
Vector 27 Occ=0.000000D+00 E= 4.274643D-01
MO Center= -6.7D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.148645 5 H s 16 -1.926619 1 C py
10 -1.859575 1 C s 82 1.551474 5 H s
17 1.469497 1 C pz 14 1.280600 1 C s
80 -1.275187 5 H s 61 -1.004328 3 H s
71 -1.004413 4 H s 92 -0.928390 6 H s
Vector 28 Occ=0.000000D+00 E= 4.363525D-01
MO Center= -7.8D-01, 1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.838726 3 H s 71 1.838680 4 H s
17 1.697153 1 C pz 16 1.294479 1 C py
62 -1.240747 3 H s 72 1.240705 4 H s
60 1.079010 3 H s 70 -1.078985 4 H s
13 -0.580766 1 C pz 12 -0.442967 1 C py
Vector 29 Occ=0.000000D+00 E= 5.226488D-01
MO Center= 2.9D-01, -2.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.368830 1 C s 91 -5.147071 6 H s
14 4.212490 1 C s 61 -2.117856 3 H s
71 -2.117741 4 H s 82 -1.836677 5 H s
81 1.705966 5 H s 90 1.650675 6 H s
12 -1.640940 1 C py 6 -1.541768 1 C s
Vector 30 Occ=0.000000D+00 E= 5.507561D-01
MO Center= -1.0D+00, 2.6D-02, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.532271 1 C s 6 -6.028875 1 C s
43 -4.885507 2 O s 24 -3.434150 1 C dxx
61 -3.360229 3 H s 71 -3.360280 4 H s
27 -3.085444 1 C dyy 29 -3.075554 1 C dzz
81 -2.801768 5 H s 14 2.772043 1 C s
Vector 31 Occ=0.000000D+00 E= 5.572357D-01
MO Center= -6.6D-01, -1.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.064198 1 C s 14 8.257392 1 C s
43 -6.933591 2 O s 11 4.457060 1 C px
39 -3.162259 2 O s 6 -2.546691 1 C s
44 2.483290 2 O px 91 1.569760 6 H s
29 -1.524860 1 C dzz 27 -1.499115 1 C dyy
Vector 32 Occ=0.000000D+00 E= 5.613413D-01
MO Center= -1.1D+00, -1.1D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.580040 3 H s 72 -2.581026 4 H s
13 2.084824 1 C pz 61 -1.906538 3 H s
71 1.905690 4 H s 12 1.590550 1 C py
17 -1.372614 1 C pz 16 -1.047077 1 C py
26 -0.786907 1 C dxz 60 -0.664058 3 H s
Vector 33 Occ=0.000000D+00 E= 5.887064D-01
MO Center= -2.7D-01, -2.1D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.926639 5 H s 91 -2.564949 6 H s
12 2.126366 1 C py 10 2.004725 1 C s
13 -1.621816 1 C pz 61 1.471225 3 H s
71 1.471338 4 H s 62 -1.361821 3 H s
72 -1.361897 4 H s 16 -1.322713 1 C py
Vector 34 Occ=0.000000D+00 E= 6.087890D-01
MO Center= -5.2D-01, -2.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.740230 1 C pz 12 2.088371 1 C py
61 -1.922510 3 H s 71 1.924310 4 H s
62 1.325472 3 H s 72 -1.323381 4 H s
60 -1.129827 3 H s 70 1.128753 4 H s
77 0.597134 4 H py 68 0.591558 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.109828D-01
MO Center= -4.6D-01, 2.3D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.306426 1 C s 10 3.337804 1 C s
81 -3.340219 5 H s 12 1.760729 1 C py
62 -1.575999 3 H s 72 -1.577538 4 H s
61 -1.457460 3 H s 71 -1.455232 4 H s
91 -1.398642 6 H s 13 -1.340488 1 C pz
Vector 36 Occ=0.000000D+00 E= 6.760804D-01
MO Center= -3.2D-01, 2.3D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.415279 1 C s 6 -3.905842 1 C s
43 -3.846156 2 O s 14 -3.488051 1 C s
11 2.352649 1 C px 29 -2.229739 1 C dzz
27 -2.205446 1 C dyy 39 -1.967280 2 O s
24 -1.798655 1 C dxx 44 1.685279 2 O px
Vector 37 Occ=0.000000D+00 E= 7.086809D-01
MO Center= 7.3D-01, -4.3D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.878740 6 H pz 97 0.670362 6 H py
62 -0.466307 3 H s 72 0.466393 4 H s
60 -0.432992 3 H s 70 0.432935 4 H s
17 0.384761 1 C pz 27 -0.372885 1 C dyy
29 0.372544 1 C dzz 46 -0.327438 2 O pz
Vector 38 Occ=0.000000D+00 E= 8.240245D-01
MO Center= 3.7D-01, -1.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.132124 1 C s 43 -2.844422 2 O s
39 2.335242 2 O s 6 -1.882966 1 C s
90 -1.882907 6 H s 91 1.639159 6 H s
41 -1.618898 2 O py 45 1.464404 2 O py
80 1.377554 5 H s 27 -1.230681 1 C dyy
Vector 39 Occ=0.000000D+00 E= 8.707460D-01
MO Center= -1.0D+00, -1.9D-03, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.777340 3 H py 78 0.724298 4 H pz
88 -0.551844 5 H pz 87 -0.420926 5 H py
77 -0.298085 4 H py 60 -0.097989 3 H s
70 0.098007 4 H s 68 -0.096011 3 H pz
27 -0.092165 1 C dyy 29 0.092200 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.676739D-01
MO Center= -7.1D-02, 5.1D-02, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.808331 2 O s 90 -2.830228 6 H s
41 -1.991346 2 O py 43 -1.707962 2 O s
42 1.519042 2 O pz 80 1.166678 5 H s
97 -1.089670 6 H py 28 1.050851 1 C dyz
98 0.831256 6 H pz 45 0.694152 2 O py
Vector 41 Occ=0.000000D+00 E= 1.016884D+00
MO Center= 8.1D-01, 4.8D-02, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.449778 1 C s 14 5.079416 1 C s
43 -4.445957 2 O s 40 3.302114 2 O px
11 2.769450 1 C px 61 -1.154029 3 H s
71 -1.154032 4 H s 81 -1.119748 5 H s
24 1.084970 1 C dxx 82 -1.003185 5 H s
Vector 42 Occ=0.000000D+00 E= 1.029290D+00
MO Center= -6.8D-01, 4.8D-03, -3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.714735 1 C pz 12 1.308067 1 C py
60 -0.823232 3 H s 70 0.823274 4 H s
66 -0.676221 3 H px 76 0.676239 4 H px
88 -0.606998 5 H pz 61 -0.466624 3 H s
71 0.466655 4 H s 87 -0.463026 5 H py
Vector 43 Occ=0.000000D+00 E= 1.074539D+00
MO Center= 2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.469944 2 O s 43 -6.197353 2 O s
14 4.282639 1 C s 35 -2.766991 2 O s
40 -1.773535 2 O px 91 1.658912 6 H s
53 -1.350835 2 O dxx 56 -1.321761 2 O dyy
58 -1.294851 2 O dzz 11 -1.238503 1 C px
Vector 44 Occ=0.000000D+00 E= 1.095324D+00
MO Center= -1.5D-01, -3.1D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.911553 1 C dxz 60 1.483264 3 H s
70 -1.483260 4 H s 25 1.458069 1 C dxy
42 -1.112950 2 O pz 41 -0.848885 2 O py
27 0.794411 1 C dyy 29 -0.794474 1 C dzz
61 -0.747619 3 H s 71 0.747546 4 H s
Vector 45 Occ=0.000000D+00 E= 1.132261D+00
MO Center= -8.2D-01, 1.4D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.444323 2 O s 11 2.425636 1 C px
40 1.393333 2 O px 86 -1.338517 5 H px
12 1.080905 1 C py 29 1.077620 1 C dzz
27 1.051657 1 C dyy 6 0.988137 1 C s
66 -0.885449 3 H px 76 -0.883053 4 H px
Vector 46 Occ=0.000000D+00 E= 1.132524D+00
MO Center= 3.6D-01, 4.2D-02, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.341075 2 O pz 13 1.222773 1 C pz
62 1.191867 3 H s 72 -1.189357 4 H s
17 -1.174276 1 C pz 60 -1.171804 3 H s
70 1.173370 4 H s 41 -1.020275 2 O py
12 0.925693 1 C py 16 -0.895019 1 C py
Vector 47 Occ=0.000000D+00 E= 1.164180D+00
MO Center= -3.0D-01, 1.4D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.941957 2 O s 80 -2.378785 5 H s
90 -2.288666 6 H s 41 -2.146985 2 O py
28 -2.053987 1 C dyz 12 1.789575 1 C py
43 1.682331 2 O s 42 1.637548 2 O pz
82 1.556233 5 H s 10 -1.483473 1 C s
Vector 48 Occ=0.000000D+00 E= 1.209927D+00
MO Center= -5.5D-01, -2.6D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.724714 1 C s 43 -2.818894 2 O s
14 2.571840 1 C s 12 2.088068 1 C py
11 1.783933 1 C px 40 1.710568 2 O px
13 -1.592896 1 C pz 81 -1.454503 5 H s
27 -1.264094 1 C dyy 39 -1.224595 2 O s
Vector 49 Occ=0.000000D+00 E= 1.276540D+00
MO Center= -2.4D-01, -1.0D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.893174 1 C s 14 4.324527 1 C s
11 3.696741 1 C px 43 -3.559655 2 O s
39 -2.586259 2 O s 6 -2.200554 1 C s
27 -1.806000 1 C dyy 29 -1.796334 1 C dzz
44 1.392617 2 O px 80 1.367569 5 H s
Vector 50 Occ=0.000000D+00 E= 1.313725D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.405048 1 C dxz 13 1.287961 1 C pz
27 1.290724 1 C dyy 29 -1.290770 1 C dzz
88 -1.255408 5 H pz 25 -1.071705 1 C dxy
12 0.982441 1 C py 87 -0.957609 5 H py
67 -0.784220 3 H py 78 -0.753161 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.353874D+00
MO Center= -2.5D-01, -7.4D-02, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.784724 6 H s 28 -2.483438 1 C dyz
10 -2.164220 1 C s 25 2.003338 1 C dxy
26 -1.528120 1 C dxz 43 -1.490873 2 O s
39 1.334706 2 O s 90 -1.278222 6 H s
41 -1.249195 2 O py 45 1.236835 2 O py
Vector 52 Occ=0.000000D+00 E= 1.417226D+00
MO Center= -3.0D-01, -1.7D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899951 1 C s 39 2.808865 2 O s
80 2.670708 5 H s 6 -2.480346 1 C s
12 -2.275718 1 C py 27 -2.014941 1 C dyy
29 -2.016900 1 C dzz 61 -1.746727 3 H s
71 -1.746792 4 H s 13 1.735827 1 C pz
Vector 53 Occ=0.000000D+00 E= 1.443376D+00
MO Center= -8.8D-01, -2.1D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.541434 3 H s 70 3.541390 4 H s
13 3.255675 1 C pz 12 2.483385 1 C py
61 -2.177727 3 H s 71 2.177727 4 H s
68 2.046734 3 H pz 26 -1.989657 1 C dxz
77 1.938027 4 H py 9 1.736570 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.470629D+00
MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.704444 1 C s 80 -3.278907 5 H s
28 -3.101130 1 C dyz 39 2.572982 2 O s
81 -2.134676 5 H s 14 1.977295 1 C s
29 -1.920385 1 C dzz 12 1.879833 1 C py
6 -1.860637 1 C s 60 1.827299 3 H s
Vector 55 Occ=0.000000D+00 E= 1.516279D+00
MO Center= -3.5D-01, -1.3D-02, 9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.859401 1 C s 6 -9.172090 1 C s
27 -6.828940 1 C dyy 29 -6.758205 1 C dzz
24 -6.197390 1 C dxx 43 -4.611075 2 O s
60 2.803664 3 H s 70 2.803687 4 H s
80 2.666846 5 H s 11 1.622460 1 C px
Vector 56 Occ=0.000000D+00 E= 1.541909D+00
MO Center= -9.4D-01, -5.4D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.970662 1 C s 10 3.342741 1 C s
60 -2.829858 3 H s 70 -2.829966 4 H s
11 -2.408097 1 C px 14 2.152469 1 C s
80 -2.114772 5 H s 61 -2.069494 3 H s
71 -2.069504 4 H s 81 -1.967334 5 H s
Vector 57 Occ=0.000000D+00 E= 1.853259D+00
MO Center= 6.4D-01, -4.4D-02, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.977933 2 O dyy 58 -0.977934 2 O dzz
60 -0.957396 3 H s 70 0.957236 4 H s
27 -0.730743 1 C dyy 29 0.730862 1 C dzz
98 0.631704 6 H pz 13 0.617055 1 C pz
57 0.535978 2 O dyz 42 -0.495765 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.985878D+00
MO Center= 3.9D-01, -3.3D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.144246 1 C dxy 39 1.717017 2 O s
26 -1.635422 1 C dxz 10 1.455634 1 C s
54 1.437740 2 O dxy 41 -1.420000 2 O py
90 -1.373131 6 H s 57 -1.199819 2 O dyz
55 -1.096568 2 O dxz 42 1.083126 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.016125D+00
MO Center= 2.6D-01, 6.1D-02, -4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.477487 1 C dxz 25 1.889653 1 C dxy
55 1.723524 2 O dxz 54 1.314573 2 O dxy
42 -0.898143 2 O pz 41 -0.685018 2 O py
60 0.628321 3 H s 70 -0.628315 4 H s
77 -0.535572 4 H py 68 -0.520141 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.191042D+00
MO Center= 4.0D-01, -6.0D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.959596 2 O s 40 -2.729237 2 O px
11 -1.783848 1 C px 6 -1.749569 1 C s
24 -1.671818 1 C dxx 10 -1.488034 1 C s
14 -1.493122 1 C s 58 -1.289123 2 O dzz
56 -1.206092 2 O dyy 35 -1.172115 2 O s
Vector 61 Occ=0.000000D+00 E= 2.280260D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.450194 2 O s 90 -7.487287 6 H s
41 -3.142195 2 O py 42 2.396992 2 O pz
97 -2.279062 6 H py 57 -2.172546 2 O dyz
98 1.738536 6 H pz 6 -1.657850 1 C s
10 1.633137 1 C s 43 -1.611107 2 O s
Vector 62 Occ=0.000000D+00 E= 2.582756D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.637037 3 H s 70 -2.637223 4 H s
13 -1.253722 1 C pz 59 -1.114006 3 H s
69 1.114084 4 H s 12 -0.956499 1 C py
68 -0.858229 3 H pz 77 -0.819286 4 H py
9 -0.703950 1 C pz 17 0.649175 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593709D+00
MO Center= 1.9D-01, -9.8D-03, 7.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.275586 5 H s 39 1.645252 2 O s
14 1.417522 1 C s 40 1.352419 2 O px
10 1.313042 1 C s 53 -1.180447 2 O dxx
57 -1.031236 2 O dyz 41 -0.974520 2 O py
11 0.948866 1 C px 90 -0.890245 6 H s
Vector 64 Occ=0.000000D+00 E= 2.773379D+00
MO Center= -2.5D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.702872 5 H s 90 -2.485386 6 H s
10 -1.809579 1 C s 14 -1.513392 1 C s
43 1.495869 2 O s 12 -1.287480 1 C py
6 -1.276768 1 C s 79 -1.251009 5 H s
87 -1.047049 5 H py 13 0.982021 1 C pz
Vector 65 Occ=0.000000D+00 E= 2.991236D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.759398 3 H s 70 -4.759448 4 H s
6 4.563742 1 C s 14 -3.883520 1 C s
39 -3.227965 2 O s 80 -2.953522 5 H s
24 2.524369 1 C dxx 29 2.415904 1 C dzz
27 2.364596 1 C dyy 43 1.607950 2 O s
Vector 66 Occ=0.000000D+00 E= 3.122467D+00
MO Center= 4.6D-02, 1.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.590212 2 O s 43 -3.759786 2 O s
80 2.987598 5 H s 14 2.481362 1 C s
56 -1.818206 2 O dyy 58 -1.723350 2 O dzz
6 -1.712114 1 C s 10 1.678951 1 C s
53 -1.402466 2 O dxx 91 1.339722 6 H s
Vector 67 Occ=0.000000D+00 E= 3.165176D+00
MO Center= -7.7D-01, -1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.923446 3 H s 70 -1.923308 4 H s
13 -1.098043 1 C pz 26 0.887659 1 C dxz
12 -0.837491 1 C py 27 0.727327 1 C dyy
29 -0.727381 1 C dzz 20 -0.695779 1 C dxz
25 0.677034 1 C dxy 9 -0.639441 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.228825D+00
MO Center= -3.7D-01, 6.7D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.681813 2 O s 10 1.892460 1 C s
43 -1.885480 2 O s 90 -1.281328 6 H s
14 1.258651 1 C s 28 -1.203106 1 C dyz
6 -1.149925 1 C s 60 0.954493 3 H s
70 0.954595 4 H s 29 -0.880781 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.303223D+00
MO Center= -6.8D-01, -3.4D-03, 2.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326329 1 C dxz 20 -1.092384 1 C dxz
25 1.011613 1 C dxy 19 -0.833123 1 C dxy
27 -0.677915 1 C dyy 29 0.677729 1 C dzz
21 0.497893 1 C dyy 23 -0.497868 1 C dzz
28 -0.371659 1 C dyz 42 -0.355221 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387359D+00
MO Center= -5.7D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865454 2 O s 28 -1.696456 1 C dyz
90 -1.370287 6 H s 25 1.243017 1 C dxy
22 1.081081 1 C dyz 19 -0.990994 1 C dxy
26 -0.948119 1 C dxz 41 -0.882314 2 O py
80 -0.882045 5 H s 20 0.755894 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.451496D+00
MO Center= -5.2D-01, 6.5D-03, -4.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.632793 2 O s 10 -3.003333 1 C s
11 -2.501128 1 C px 7 -2.247535 1 C px
6 2.180222 1 C s 29 1.845058 1 C dzz
60 -1.825069 3 H s 70 -1.825091 4 H s
27 1.795054 1 C dyy 80 -1.771719 5 H s
Vector 72 Occ=0.000000D+00 E= 3.576130D+00
MO Center= -5.4D-01, -8.3D-03, 6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.064508 5 H s 8 -2.600119 1 C py
28 2.095286 1 C dyz 60 -2.009655 3 H s
70 -2.008143 4 H s 9 1.984370 1 C pz
12 -1.628713 1 C py 13 1.243080 1 C pz
25 1.215298 1 C dxy 87 -1.105666 5 H py
Vector 73 Occ=0.000000D+00 E= 3.581784D+00
MO Center= -7.0D-01, -2.9D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.288922 3 H s 70 -3.289836 4 H s
9 -2.831629 1 C pz 8 -2.160867 1 C py
13 -2.022361 1 C pz 12 -1.543221 1 C py
68 -1.476836 3 H pz 77 -1.421137 4 H py
26 1.352069 1 C dxz 5 1.115771 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.656785D+00
MO Center= -2.9D-01, 4.4D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.384026 1 C px 39 -1.858376 2 O s
80 1.839822 5 H s 40 1.673919 2 O px
53 -1.050074 2 O dxx 11 1.024001 1 C px
90 0.906340 6 H s 3 -0.870864 1 C px
87 -0.843625 5 H py 14 -0.798211 1 C s
Vector 75 Occ=0.000000D+00 E= 3.806941D+00
MO Center= -5.1D-01, -2.9D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.577180 5 H pz 64 0.565201 3 H py
75 0.517146 4 H pz 95 -0.497183 6 H pz
67 -0.457795 3 H py 84 -0.440256 5 H py
78 -0.431896 4 H pz 94 -0.379261 6 H py
88 0.366245 5 H pz 60 0.327105 3 H s
Vector 76 Occ=0.000000D+00 E= 3.830763D+00
MO Center= 3.3D-01, -4.8D-01, 3.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.808090 6 H pz 94 0.616447 6 H py
60 -0.527518 3 H s 70 0.527522 4 H s
64 0.478981 3 H py 98 -0.475695 6 H pz
75 0.458106 4 H pz 27 -0.424819 1 C dyy
29 0.424816 1 C dzz 13 0.392477 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.932376D+00
MO Center= -3.6D-01, 8.4D-02, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.030914 1 C py 86 -0.827691 5 H px
25 0.820104 1 C dxy 13 -0.786407 1 C pz
83 0.753731 5 H px 43 -0.740688 2 O s
28 -0.709701 1 C dyz 26 -0.625739 1 C dxz
80 -0.621446 5 H s 93 0.580836 6 H px
Vector 78 Occ=0.000000D+00 E= 3.953298D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747423 3 H px 73 -0.747504 4 H px
26 0.699157 1 C dxz 9 -0.601599 1 C pz
25 0.533485 1 C dxy 60 0.526209 3 H s
70 -0.526120 4 H s 20 -0.485618 1 C dxz
66 -0.483076 3 H px 68 -0.482733 3 H pz
Vector 79 Occ=0.000000D+00 E= 4.093776D+00
MO Center= -1.1D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.327923 5 H s 28 1.221252 1 C dyz
39 -1.145669 2 O s 8 -0.996460 1 C py
10 0.918695 1 C s 93 -0.829168 6 H px
9 0.760174 1 C pz 90 0.673381 6 H s
11 0.620311 1 C px 91 -0.561430 6 H s
Vector 80 Occ=0.000000D+00 E= 4.111592D+00
MO Center= -9.3D-01, 3.5D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.750289 5 H pz 88 -0.727645 5 H pz
13 0.594991 1 C pz 84 0.572299 5 H py
87 -0.555041 5 H py 27 0.534594 1 C dyy
29 -0.534607 1 C dzz 20 0.470899 1 C dxz
67 -0.464256 3 H py 78 -0.464838 4 H pz
Vector 81 Occ=0.000000D+00 E= 4.116507D+00
MO Center= -5.3D-01, -3.0D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.048319 1 C py 13 -0.799919 1 C pz
80 -0.712716 5 H s 75 -0.652332 4 H pz
64 0.641711 3 H py 67 -0.636312 3 H py
78 0.635545 4 H pz 93 0.589565 6 H px
19 0.531050 1 C dxy 43 -0.468591 2 O s
Vector 82 Occ=0.000000D+00 E= 4.147960D+00
MO Center= -7.7D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447182 1 C s 11 1.445217 1 C px
14 0.848199 1 C s 28 -0.811859 1 C dyz
63 0.686305 3 H px 73 0.686317 4 H px
7 -0.648738 1 C px 66 -0.640296 3 H px
76 -0.640303 4 H px 86 -0.615445 5 H px
Vector 83 Occ=0.000000D+00 E= 4.263693D+00
MO Center= 5.8D-01, -2.3D-01, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.552934 6 H s 39 1.414783 2 O s
57 0.873645 2 O dyz 94 0.856888 6 H py
6 -0.798221 1 C s 60 0.783631 3 H s
70 0.783644 4 H s 90 0.760666 6 H s
95 -0.653660 6 H pz 28 -0.650073 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.414404D+00
MO Center= -6.8D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.732797 1 C s 6 1.193043 1 C s
39 -1.123624 2 O s 40 1.078090 2 O px
29 1.033911 1 C dzz 27 1.002612 1 C dyy
81 -1.004690 5 H s 61 -0.810108 3 H s
71 -0.810108 4 H s 24 0.792947 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.043968D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129202 1 C pz 8 0.861346 1 C py
65 0.838032 3 H pz 60 -0.808171 3 H s
70 0.808172 4 H s 20 -0.774949 1 C dxz
74 0.775797 4 H py 19 -0.591132 1 C dxy
21 -0.576978 1 C dyy 23 0.576988 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.082087D+00
MO Center= 7.6D-01, 4.4D-02, -3.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.239174 2 O pz 34 -1.009723 2 O pz
37 0.945274 2 O py 42 -0.840899 2 O pz
33 -0.770241 2 O py 41 -0.641488 2 O py
62 0.391950 3 H s 72 -0.391965 4 H s
17 -0.344255 1 C pz 46 0.340574 2 O pz
Vector 87 Occ=0.000000D+00 E= 5.084519D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.227761 1 C py 22 -1.192460 1 C dyz
80 -1.146396 5 H s 9 -0.936517 1 C pz
84 0.792553 5 H py 19 -0.698244 1 C dxy
85 -0.604544 5 H pz 81 0.548529 5 H s
60 0.536475 3 H s 70 0.536456 4 H s
Vector 88 Occ=0.000000D+00 E= 5.560042D+00
MO Center= 4.8D-01, -2.7D-03, 2.0D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.332471 1 C s 36 -1.226715 2 O px
7 -1.163705 1 C px 32 0.917632 2 O px
37 -0.896088 2 O py 90 -0.783555 6 H s
38 0.683577 2 O pz 24 -0.660728 1 C dxx
53 0.659509 2 O dxx 33 0.597210 2 O py
Vector 89 Occ=0.000000D+00 E= 6.034700D+00
MO Center= 7.0D-01, -8.2D-02, 6.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.686625 6 H s 37 1.300643 2 O py
36 -1.148327 2 O px 57 1.129021 2 O dyz
38 -0.992165 2 O pz 33 -0.761215 2 O py
32 0.738389 2 O px 54 0.717155 2 O dxy
56 -0.689000 2 O dyy 94 0.674120 6 H py
Vector 90 Occ=0.000000D+00 E= 6.957433D+00
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.942147 2 O dyy 52 -0.942145 2 O dzz
56 -0.573670 2 O dyy 58 0.573667 2 O dzz
51 0.516349 2 O dyz 57 -0.314400 2 O dyz
49 -0.310372 2 O dxz 60 0.271554 3 H s
70 -0.271489 4 H s 27 0.247284 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.045617D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.565093 2 O dxz 48 1.193941 2 O dxy
55 -1.049874 2 O dxz 54 -0.800907 2 O dxy
26 -0.514989 1 C dxz 25 -0.392865 1 C dxy
13 -0.384333 1 C pz 42 0.340490 2 O pz
12 -0.293178 1 C py 60 0.267333 3 H s
Vector 92 Occ=0.000000D+00 E= 7.102076D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.698665 2 O s 51 1.293730 2 O dyz
48 -1.190201 2 O dxy 90 -1.038978 6 H s
49 0.907988 2 O dxz 54 0.874433 2 O dxy
57 -0.873264 2 O dyz 41 -0.788180 2 O py
55 -0.667092 2 O dxz 10 0.613034 1 C s
Vector 93 Occ=0.000000D+00 E= 7.281829D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.203633 2 O s 6 -1.463628 1 C s
40 -1.065385 2 O px 24 -0.984158 1 C dxx
47 -0.939768 2 O dxx 90 -0.829229 6 H s
51 0.822689 2 O dyz 58 -0.764984 2 O dzz
48 0.756700 2 O dxy 7 -0.721661 1 C px
Vector 94 Occ=0.000000D+00 E= 7.516699D+00
MO Center= 7.7D-01, 4.9D-02, -3.7D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.909298 6 H s 40 -1.282281 2 O px
51 -1.220083 2 O dyz 57 1.121122 2 O dyz
41 0.976312 2 O py 6 -0.875934 1 C s
39 -0.807443 2 O s 48 -0.795837 2 O dxy
53 0.771799 2 O dxx 47 -0.750033 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.839311D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.289434 1 C s 6 6.062616 1 C s
18 -3.206051 1 C dxx 21 -3.212625 1 C dyy
23 -3.213198 1 C dzz 27 -2.861706 1 C dyy
29 -2.866659 1 C dzz 24 -2.800628 1 C dxx
2 -1.825292 1 C s 43 -1.181957 2 O s
Vector 96 Occ=0.000000D+00 E= 1.767404D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963753 2 O s 39 5.109062 2 O s
47 -3.303750 2 O dxx 50 -3.306592 2 O dyy
52 -3.313467 2 O dzz 53 -2.587265 2 O dxx
56 -2.539361 2 O dyy 58 -2.541692 2 O dzz
43 -2.222751 2 O s 31 -1.992655 2 O s
Vector 97 Occ=0.000000D+00 E= 3.522005D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.746801 1 C s 6 5.338025 1 C s
2 -4.513756 1 C s 27 -3.008181 1 C dyy
29 -3.005767 1 C dzz 24 -2.926463 1 C dxx
21 -2.755049 1 C dyy 23 -2.756345 1 C dzz
18 -2.731936 1 C dxx 1 2.541712 1 C s
Vector 98 Occ=0.000000D+00 E= 6.676330D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470329 2 O s 39 4.909289 2 O s
31 -4.297734 2 O s 30 2.704556 2 O s
43 -2.350470 2 O s 52 -2.308028 2 O dzz
47 -2.295735 2 O dxx 50 -2.303396 2 O dyy
53 -2.303998 2 O dxx 56 -2.239593 2 O dyy
center of mass
--------------
x = 0.11978922 y = 0.03215440 z = -0.02452879
moments of inertia (a.u.)
------------------
14.072463579330 1.552902619664 -1.184045265697
1.552902619664 73.048449749592 1.275778527311
-1.184045265697 1.275778527311 73.747684288640
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.367005 -0.182976 -0.182976 -0.001053
1 0 1 0 -0.446152 -0.223000 -0.223000 -0.000153
1 0 0 1 0.340346 0.170106 0.170106 0.000134
2 2 0 0 -9.914259 -25.582816 -25.582816 41.251372
2 1 1 0 -1.296687 0.405378 0.405378 -2.107443
2 1 0 1 0.989148 -0.309077 -0.309077 1.607302
2 0 2 0 -9.372946 -8.325808 -8.325808 7.278669
2 0 1 1 -0.709637 0.259108 0.259108 -1.227852
2 0 0 2 -9.761902 -8.183796 -8.183796 6.605690
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-153869-perm/dft-pbe0-153869.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 45.1 date: Mon May 9 17:25:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 46.4
Time prior to 1st pass: 46.4
Total DFT energy = -115.632011611603
One electron energy = -237.329223924153
Coulomb energy = 96.568056928643
Exchange-Corr. energy = -15.379479226272
Nuclear repulsion energy = 40.508634610179
Numeric. integr. density = 18.000002140923
Total iterative time = 2.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.237123 0.048365 -0.036882 0.004896 -0.000105 0.000080
2 O 1.419718 0.093544 -0.071371 0.000000 0.000000 0.000000
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 50.6 date: Mon May 9 17:25:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.6
Time prior to 1st pass: 51.6
Total DFT energy = -115.632012058100
One electron energy = -237.116166859448
Coulomb energy = 96.467431850268
Exchange-Corr. energy = -15.378567650693
Nuclear repulsion energy = 40.395290601772
Numeric. integr. density = 18.000001770805
Total iterative time = 2.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.257123 0.048365 -0.036882 -0.004771 0.000095 -0.000072
2 O 1.419718 0.093544 -0.071371 0.000000 0.000000 0.000000
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 56.0 date: Mon May 9 17:25:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 57.0
Time prior to 1st pass: 57.0
Total DFT energy = -115.632006540197
One electron energy = -237.223002137112
Coulomb energy = 96.518221470198
Exchange-Corr. energy = -15.379138483797
Nuclear repulsion energy = 40.451912610514
Numeric. integr. density = 18.000002110496
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.058365 -0.036882 -0.000129 0.005901 -0.000254
2 O 1.419718 0.093544 -0.071371 0.000000 0.000000 0.000000
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 60.3 date: Mon May 9 17:25:46 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 61.3
Time prior to 1st pass: 61.3
Total DFT energy = -115.632006329385
One electron energy = -237.221403859216
Coulomb energy = 96.516881537703
Exchange-Corr. energy = -15.378907183721
Nuclear repulsion energy = 40.451423175849
Numeric. integr. density = 18.000001747974
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.038365 -0.036882 0.000075 -0.005933 0.000164
2 O 1.419718 0.093544 -0.071371 0.000000 0.000000 0.000000
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 64.7 date: Mon May 9 17:25:50 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 65.8
Time prior to 1st pass: 65.8
Total DFT energy = -115.632006826880
One electron energy = -237.221595108126
Coulomb energy = 96.517043391493
Exchange-Corr. energy = -15.378935188616
Nuclear repulsion energy = 40.451480078369
Numeric. integr. density = 18.000001791550
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.026882 0.000049 -0.000191 0.005847
2 O 1.419718 0.093544 -0.071371 0.000000 0.000000 0.000000
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 69.2 date: Mon May 9 17:25:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 70.2
Time prior to 1st pass: 70.2
Total DFT energy = -115.632007196568
One electron energy = -237.222817762307
Coulomb energy = 96.518068657915
Exchange-Corr. energy = -15.379111827668
Nuclear repulsion energy = 40.451853735493
Numeric. integr. density = 18.000002068810
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.046882 -0.000107 0.000227 -0.005760
2 O 1.419718 0.093544 -0.071371 0.000000 0.000000 0.000000
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 73.6 date: Mon May 9 17:25:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 74.6
Time prior to 1st pass: 74.7
Total DFT energy = -115.632014314794
One electron energy = -237.082192355529
Coulomb energy = 96.448348550276
Exchange-Corr. energy = -15.377346628262
Nuclear repulsion energy = 40.379176118721
Numeric. integr. density = 18.000001423759
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.002464 -0.000231 0.000176
2 O 1.429718 0.093544 -0.071371 0.004288 -0.001161 0.000885
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 78.0 date: Mon May 9 17:26:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 79.0
Time prior to 1st pass: 79.0
Total DFT energy = -115.632014039093
One electron energy = -237.363403977386
Coulomb energy = 96.587279625932
Exchange-Corr. energy = -15.380713346713
Nuclear repulsion energy = 40.524823659074
Numeric. integr. density = 18.000002466837
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.002567 0.000229 -0.000175
2 O 1.409718 0.093544 -0.071371 -0.004403 0.001166 -0.000890
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 82.3 date: Mon May 9 17:26:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 83.3
Time prior to 1st pass: 83.3
Total DFT energy = -115.632017119407
One electron energy = -237.186764045873
Coulomb energy = 96.499388276647
Exchange-Corr. energy = -15.377011052234
Nuclear repulsion energy = 40.432369702053
Numeric. integr. density = 18.000002068730
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000152 -0.000811 0.000156
2 O 1.419718 0.103544 -0.071371 -0.001143 0.003752 -0.002503
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 87.1 date: Mon May 9 17:26:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 88.1
Time prior to 1st pass: 88.1
Total DFT energy = -115.632017170059
One electron energy = -237.257632805679
Coulomb energy = 96.535668847330
Exchange-Corr. energy = -15.381028685858
Nuclear repulsion energy = 40.470975474148
Numeric. integr. density = 18.000001796417
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000148 0.000807 -0.000154
2 O 1.419718 0.083544 -0.071371 0.001200 -0.003792 0.002573
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 91.9 date: Mon May 9 17:26:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 92.9
Time prior to 1st pass: 92.9
Total DFT energy = -115.632024186493
One electron energy = -237.249259077949
Coulomb energy = 96.531444858508
Exchange-Corr. energy = -15.380560258415
Nuclear repulsion energy = 40.466350291363
Numeric. integr. density = 18.000001840452
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000112 0.000153 -0.000721
2 O 1.419718 0.093544 -0.061371 0.000911 -0.002557 0.002375
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 96.7 date: Mon May 9 17:26:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 97.8
Time prior to 1st pass: 97.8
Total DFT energy = -115.632024005506
One electron energy = -237.195000867036
Coulomb energy = 96.503548401544
Exchange-Corr. energy = -15.377471101599
Nuclear repulsion energy = 40.436899561585
Numeric. integr. density = 18.000002048041
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000117 -0.000157 0.000726
2 O 1.419718 0.093544 -0.081371 -0.000877 0.002520 -0.002387
3 H -2.010686 0.329576 1.866110 0.000000 0.000000 0.000000
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 101.9 date: Mon May 9 17:26:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 102.8
Time prior to 1st pass: 102.9
Total DFT energy = -115.632031294778
One electron energy = -237.242345085395
Coulomb energy = 96.528275455738
Exchange-Corr. energy = -15.379840131937
Nuclear repulsion energy = 40.461878466816
Numeric. integr. density = 18.000002012711
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000722 0.000114 0.000703
2 O 1.419718 0.093544 -0.071371 -0.000325 0.000053 0.000323
3 H -2.000686 0.329576 1.866110 0.000929 -0.000120 -0.000882
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 106.1 date: Mon May 9 17:26:32 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 107.1
Time prior to 1st pass: 107.2
Total DFT energy = -115.632031219342
One electron energy = -237.202460883003
Coulomb energy = 96.507002851491
Exchange-Corr. energy = -15.378199174476
Nuclear repulsion energy = 40.441625986647
Numeric. integr. density = 18.000001894609
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000737 -0.000117 -0.000695
2 O 1.419718 0.093544 -0.071371 0.000328 -0.000040 -0.000331
3 H -2.020686 0.329576 1.866110 -0.000936 0.000125 0.000874
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 110.6 date: Mon May 9 17:26:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 111.6
Time prior to 1st pass: 111.6
Total DFT energy = -115.632033336894
One electron energy = -237.217832215718
Coulomb energy = 96.515425092311
Exchange-Corr. energy = -15.378766712948
Nuclear repulsion energy = 40.449140499461
Numeric. integr. density = 18.000001880823
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000113 -0.000581 -0.000334
2 O 1.419718 0.093544 -0.071371 0.000016 0.000042 0.000015
3 H -2.010686 0.339576 1.866110 -0.000127 0.000529 0.000362
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 114.9 date: Mon May 9 17:26:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 115.9
Time prior to 1st pass: 115.9
Total DFT energy = -115.632033387262
One electron energy = -237.226875452809
Coulomb energy = 96.519797029977
Exchange-Corr. energy = -15.379267317794
Nuclear repulsion energy = 40.454312353364
Numeric. integr. density = 18.000002015170
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000101 0.000573 0.000327
2 O 1.419718 0.093544 -0.071371 -0.000010 -0.000029 -0.000025
3 H -2.010686 0.319576 1.866110 0.000120 -0.000520 -0.000357
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 119.2 date: Mon May 9 17:26:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 120.2
Time prior to 1st pass: 120.3
Total DFT energy = -115.632021372029
One electron energy = -237.191677600760
Coulomb energy = 96.502244988933
Exchange-Corr. energy = -15.377375415145
Nuclear repulsion energy = 40.434786654942
Numeric. integr. density = 18.000001881690
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000735 -0.000313 -0.002691
2 O 1.419718 0.093544 -0.071371 0.000063 0.000009 0.000085
3 H -2.010686 0.329576 1.876110 -0.000867 0.000355 0.002869
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 123.6 date: Mon May 9 17:26:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 124.6
Time prior to 1st pass: 124.6
Total DFT energy = -115.632021066933
One electron energy = -237.253304592852
Coulomb energy = 96.533110821755
Exchange-Corr. energy = -15.380678137090
Nuclear repulsion energy = 40.468850841253
Numeric. integr. density = 18.000001997860
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000765 0.000324 0.002771
2 O 1.419718 0.093544 -0.071371 -0.000055 0.000004 -0.000097
3 H -2.010686 0.329576 1.856110 0.000900 -0.000363 -0.002946
4 H -2.010712 -1.712582 -0.811146 0.000000 0.000000 0.000000
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 128.2 date: Mon May 9 17:26:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 129.2
Time prior to 1st pass: 129.2
Total DFT energy = -115.632031294952
One electron energy = -237.242345539299
Coulomb energy = 96.528275712662
Exchange-Corr. energy = -15.379840159483
Nuclear repulsion energy = 40.461878691168
Numeric. integr. density = 18.000002012724
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000722 -0.000648 -0.000296
2 O 1.419718 0.093544 -0.071371 -0.000325 -0.000298 -0.000137
3 H -2.010686 0.329576 1.866110 0.000058 0.000085 0.000024
4 H -2.000712 -1.712582 -0.811146 0.000929 0.000819 0.000348
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 132.6 date: Mon May 9 17:26:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 133.6
Time prior to 1st pass: 133.6
Total DFT energy = -115.632031220022
One electron energy = -237.202460431237
Coulomb energy = 96.507002594038
Exchange-Corr. energy = -15.378199147441
Nuclear repulsion energy = 40.441625764618
Numeric. integr. density = 18.000001895424
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000737 0.000639 0.000297
2 O 1.419718 0.093544 -0.071371 0.000328 0.000308 0.000126
3 H -2.010686 0.329576 1.866110 -0.000062 -0.000079 -0.000026
4 H -2.020712 -1.712582 -0.811146 -0.000936 -0.000810 -0.000351
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 136.9 date: Mon May 9 17:27:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 137.9
Time prior to 1st pass: 137.9
Total DFT energy = -115.632022872751
One electron energy = -237.250941926792
Coulomb energy = 96.531918651221
Exchange-Corr. energy = -15.380547200878
Nuclear repulsion energy = 40.467547603698
Numeric. integr. density = 18.000001976758
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000707 -0.002444 -0.000838
2 O 1.419718 0.093544 -0.071371 -0.000050 0.000088 0.000010
3 H -2.010686 0.329576 1.866110 -0.000004 -0.000028 -0.000011
4 H -2.010712 -1.702582 -0.811146 0.000833 0.002587 0.000930
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 141.2 date: Mon May 9 17:27:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 142.2
Time prior to 1st pass: 142.2
Total DFT energy = -115.632023121730
One electron energy = -237.193998303466
Coulomb energy = 96.503415599400
Exchange-Corr. energy = -15.377503266424
Nuclear repulsion energy = 40.436062848760
Numeric. integr. density = 18.000001900737
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000683 0.002385 0.000807
2 O 1.419718 0.093544 -0.071371 0.000058 -0.000074 -0.000020
3 H -2.010686 0.329576 1.866110 -0.000000 0.000035 0.000010
4 H -2.010712 -1.722582 -0.811146 -0.000806 -0.002528 -0.000903
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 145.6 date: Mon May 9 17:27:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 146.6
Time prior to 1st pass: 146.6
Total DFT energy = -115.632031589364
One electron energy = -237.234807759550
Coulomb energy = 96.523729666836
Exchange-Corr. energy = -15.379689644786
Nuclear repulsion energy = 40.458736148136
Numeric. integr. density = 18.000002029859
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000298 -0.000838 -0.000889
2 O 1.419718 0.093544 -0.071371 -0.000025 0.000040 0.000040
3 H -2.010686 0.329576 1.866110 -0.000088 -0.000271 -0.000109
4 H -2.010712 -1.712582 -0.801146 0.000351 0.000921 0.000869
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 149.9 date: Mon May 9 17:27:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 150.9
Time prior to 1st pass: 151.0
Total DFT energy = -115.632031549205
One electron energy = -237.209935113828
Coulomb energy = 96.511506620969
Exchange-Corr. energy = -15.378346800116
Nuclear repulsion energy = 40.444743743770
Numeric. integr. density = 18.000001868786
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000303 0.000829 0.000898
2 O 1.419718 0.093544 -0.071371 0.000031 -0.000027 -0.000050
3 H -2.010686 0.329576 1.866110 0.000083 0.000275 0.000107
4 H -2.010712 -1.712582 -0.821146 -0.000353 -0.000911 -0.000879
5 H -1.889255 1.602855 -1.222610 0.000000 0.000000 0.000000
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 154.4 date: Mon May 9 17:27:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 155.4
Time prior to 1st pass: 155.5
Total DFT energy = -115.632031533942
One electron energy = -237.240735010915
Coulomb energy = 96.527307611513
Exchange-Corr. energy = -15.379736549758
Nuclear repulsion energy = 40.461132415218
Numeric. integr. density = 18.000001819942
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000644 0.000494 -0.000377
2 O 1.419718 0.093544 -0.071371 -0.000240 0.000321 -0.000245
3 H -2.010686 0.329576 1.866110 0.000044 -0.000080 0.000046
4 H -2.010712 -1.712582 -0.811146 0.000044 -0.000066 0.000065
5 H -1.879255 1.602855 -1.222610 0.000875 -0.000664 0.000506
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 158.8 date: Mon May 9 17:27:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 159.9
Time prior to 1st pass: 159.9
Total DFT energy = -115.632031550392
One electron energy = -237.204050975308
Coulomb energy = 96.507956700081
Exchange-Corr. energy = -15.378300922534
Nuclear repulsion energy = 40.442363647369
Numeric. integr. density = 18.000002096278
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000662 -0.000497 0.000379
2 O 1.419718 0.093544 -0.071371 0.000243 -0.000306 0.000233
3 H -2.010686 0.329576 1.866110 -0.000049 0.000085 -0.000048
4 H -2.010712 -1.712582 -0.811146 -0.000049 0.000069 -0.000070
5 H -1.899255 1.602855 -1.222610 -0.000878 0.000657 -0.000501
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 163.3 date: Mon May 9 17:27:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 164.3
Time prior to 1st pass: 164.4
Total DFT energy = -115.632024963377
One electron energy = -237.196969006979
Coulomb energy = 96.505124222017
Exchange-Corr. energy = -15.377672887852
Nuclear repulsion energy = 40.437492709437
Numeric. integr. density = 18.000001998172
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000601 -0.002077 0.001194
2 O 1.419718 0.093544 -0.071371 0.000035 0.000043 -0.000018
3 H -2.010686 0.329576 1.866110 -0.000028 0.000050 -0.000036
4 H -2.010712 -1.712582 -0.811146 0.000063 -0.000200 0.000163
5 H -1.889255 1.612855 -1.222610 -0.000654 0.002174 -0.001296
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 167.7 date: Mon May 9 17:27:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 168.7
Time prior to 1st pass: 168.7
Total DFT energy = -115.632024742987
One electron energy = -237.247913415494
Coulomb energy = 96.530177865252
Exchange-Corr. energy = -15.380373073552
Nuclear repulsion energy = 40.466083880808
Numeric. integr. density = 18.000001879086
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000614 0.002107 -0.001231
2 O 1.419718 0.093544 -0.071371 -0.000028 -0.000031 0.000008
3 H -2.010686 0.329576 1.866110 0.000024 -0.000045 0.000035
4 H -2.010712 -1.712582 -0.811146 -0.000067 0.000206 -0.000169
5 H -1.889255 1.592855 -1.222610 0.000675 -0.002214 0.001340
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 172.0 date: Mon May 9 17:27:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 173.0
Time prior to 1st pass: 173.0
Total DFT energy = -115.632028474140
One electron energy = -237.241745813224
Coulomb energy = 96.527094351316
Exchange-Corr. energy = -15.380042266371
Nuclear repulsion energy = 40.462665254138
Numeric. integr. density = 18.000001890930
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000464 0.001223 -0.001429
2 O 1.419718 0.093544 -0.071371 -0.000021 -0.000007 0.000025
3 H -2.010686 0.329576 1.866110 -0.000077 0.000238 -0.000169
4 H -2.010712 -1.712582 -0.811146 0.000043 -0.000103 0.000081
5 H -1.889255 1.602855 -1.212610 0.000513 -0.001334 0.001476
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 176.3 date: Mon May 9 17:27:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 177.3
Time prior to 1st pass: 177.3
Total DFT energy = -115.632028578191
One electron energy = -237.203054284368
Coulomb energy = 96.508166685862
Exchange-Corr. energy = -15.377997871209
Nuclear repulsion energy = 40.440856891524
Numeric. integr. density = 18.000001981694
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000462 -0.001201 0.001426
2 O 1.419718 0.093544 -0.071371 0.000028 0.000019 -0.000035
3 H -2.010686 0.329576 1.866110 0.000073 -0.000231 0.000166
4 H -2.010712 -1.712582 -0.811146 -0.000047 0.000105 -0.000086
5 H -1.889255 1.602855 -1.232610 -0.000501 0.001302 -0.001465
6 H 2.034596 -1.258542 0.960041 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 180.8 date: Mon May 9 17:27:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 181.7
Time prior to 1st pass: 181.8
Total DFT energy = -115.632029713065
One electron energy = -237.203020581390
Coulomb energy = 96.511294814307
Exchange-Corr. energy = -15.378550639833
Nuclear repulsion energy = 40.438246693851
Numeric. integr. density = 18.000002306363
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000217 0.000354 -0.000270
2 O 1.419718 0.093544 -0.071371 -0.000919 0.000956 -0.000729
3 H -2.010686 0.329576 1.866110 0.000013 0.000009 0.000004
4 H -2.010712 -1.712582 -0.811146 0.000013 -0.000002 -0.000010
5 H -1.889255 1.602855 -1.222610 -0.000076 -0.000014 0.000010
6 H 2.044596 -1.258542 0.960041 0.001185 -0.001304 0.000995
atom: 6 xyz: 1(-) wall time: 185.2 date: Mon May 9 17:27:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 186.2
Time prior to 1st pass: 186.2
Total DFT energy = -115.632029667754
One electron energy = -237.241736580220
Coulomb energy = 96.523977454720
Exchange-Corr. energy = -15.379487878729
Nuclear repulsion energy = 40.465217336474
Numeric. integr. density = 18.000001587191
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000230 -0.000361 0.000275
2 O 1.419718 0.093544 -0.071371 0.000909 -0.000946 0.000721
3 H -2.010686 0.329576 1.866110 -0.000017 -0.000003 -0.000006
4 H -2.010712 -1.712582 -0.811146 -0.000017 0.000005 0.000004
5 H -1.889255 1.602855 -1.222610 0.000077 0.000008 -0.000006
6 H 2.024596 -1.258542 0.960041 -0.001181 0.001297 -0.000989
atom: 6 xyz: 2(+) wall time: 189.6 date: Mon May 9 17:27:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 190.6
Time prior to 1st pass: 190.6
Total DFT energy = -115.632020528950
One electron energy = -237.258926980455
Coulomb energy = 96.535928784162
Exchange-Corr. energy = -15.381026533208
Nuclear repulsion energy = 40.472004200551
Numeric. integr. density = 18.000001591489
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000063 -0.000003 -0.000004
2 O 1.419718 0.093544 -0.071371 0.001431 -0.003135 0.002390
3 H -2.010686 0.329576 1.866110 -0.000013 0.000002 0.000002
4 H -2.010712 -1.712582 -0.811146 -0.000016 0.000014 -0.000008
5 H -1.889255 1.602855 -1.222610 0.000001 0.000015 -0.000011
6 H 2.034596 -1.248542 0.960041 -0.001339 0.003107 -0.002369
atom: 6 xyz: 2(-) wall time: 194.5 date: Mon May 9 17:28:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 195.5
Time prior to 1st pass: 195.5
Total DFT energy = -115.632020609619
One electron energy = -237.185995914416
Coulomb energy = 96.499388535040
Exchange-Corr. energy = -15.377022823027
Nuclear repulsion energy = 40.431609592784
Numeric. integr. density = 18.000002286309
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000071 0.000000 0.000006
2 O 1.419718 0.093544 -0.071371 -0.001380 0.003093 -0.002324
3 H -2.010686 0.329576 1.866110 0.000009 0.000004 -0.000003
4 H -2.010712 -1.712582 -0.811146 0.000012 -0.000011 0.000003
5 H -1.889255 1.602855 -1.222610 0.000000 -0.000021 0.000016
6 H 2.034596 -1.268542 0.960041 0.001287 -0.003065 0.002302
atom: 6 xyz: 3(+) wall time: 199.2 date: Mon May 9 17:28:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 200.2
Time prior to 1st pass: 200.3
Total DFT energy = -115.632026438220
One electron energy = -237.199638198158
Coulomb energy = 96.509393959182
Exchange-Corr. energy = -15.378133858030
Nuclear repulsion energy = 40.436351658787
Numeric. integr. density = 18.000002213428
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 0.000045 -0.000009 0.000001
2 O 1.419718 0.093544 -0.071371 -0.001047 0.002317 -0.001815
3 H -2.010686 0.329576 1.866110 0.000012 -0.000007 0.000007
4 H -2.010712 -1.712582 -0.811146 0.000007 0.000010 -0.000004
5 H -1.889255 1.602855 -1.222610 0.000000 -0.000012 0.000010
6 H 2.034596 -1.258542 0.970041 0.000983 -0.002299 0.001801
atom: 6 xyz: 3(-) wall time: 203.6 date: Mon May 9 17:28:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 204.6
Time prior to 1st pass: 204.6
Total DFT energy = -115.632026522938
One electron energy = -237.245208618910
Coulomb energy = 96.525930774948
Exchange-Corr. energy = -15.379913991086
Nuclear repulsion energy = 40.467165312110
Numeric. integr. density = 18.000001680133
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.247123 0.048365 -0.036882 -0.000036 0.000006 0.000002
2 O 1.419718 0.093544 -0.071371 0.001075 -0.002353 0.001807
3 H -2.010686 0.329576 1.866110 -0.000016 0.000013 -0.000008
4 H -2.010712 -1.712582 -0.811146 -0.000011 -0.000006 -0.000002
5 H -1.889255 1.602855 -1.222610 0.000001 0.000006 -0.000005
6 H 2.034596 -1.258542 0.950041 -0.001013 0.002334 -0.001793
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4833 -0.0101 0.0077 -0.2516 0.0150 -0.0114 -0.0730 0.0107
2 -0.0101 0.5917 -0.0209 -0.0230 -0.0809 0.0155 0.0116 -0.0577
3 0.0077 -0.0209 0.5804 0.0176 0.0155 -0.0724 0.0699 -0.0331
4 -0.2516 -0.0230 0.0176 0.4346 -0.1168 0.0891 -0.0327 0.0013
5 0.0150 -0.0809 0.0155 -0.1168 0.3772 -0.2538 0.0046 0.0035
6 -0.0114 0.0155 -0.0724 0.0891 -0.2538 0.2381 0.0327 0.0020
7 -0.0730 0.0116 0.0699 -0.0327 0.0046 0.0327 0.0932 -0.0123
8 0.0107 -0.0577 -0.0331 0.0013 0.0035 0.0020 -0.0123 0.0525
9 0.0750 -0.0319 -0.2731 0.0059 0.0002 0.0091 -0.0881 0.0359
10 -0.0730 -0.0643 -0.0296 -0.0326 -0.0303 -0.0131 0.0060 0.0082
11 -0.0695 -0.2415 -0.0822 -0.0054 0.0081 0.0015 -0.0002 -0.0031
12 -0.0300 -0.0833 -0.0893 -0.0028 0.0033 0.0045 -0.0086 -0.0273
13 -0.0653 0.0496 -0.0378 -0.0242 0.0314 -0.0239 0.0047 -0.0083
14 0.0608 -0.2092 0.1213 0.0032 0.0037 -0.0013 -0.0026 0.0048
15 -0.0463 0.1212 -0.1427 -0.0025 -0.0013 0.0030 -0.0075 0.0234
16 -0.0223 0.0358 -0.0273 -0.0914 0.0951 -0.0725 0.0015 0.0006
17 -0.0067 -0.0002 -0.0005 0.1405 -0.3114 0.2357 -0.0011 -0.0001
18 0.0041 -0.0008 -0.0000 -0.1061 0.2335 -0.1811 0.0014 -0.0010
9 10 11 12 13 14 15 16
1 0.0750 -0.0730 -0.0695 -0.0300 -0.0653 0.0608 -0.0463 -0.0223
2 -0.0319 -0.0643 -0.2415 -0.0833 0.0496 -0.2092 0.1212 0.0358
3 -0.2731 -0.0296 -0.0822 -0.0893 -0.0378 0.1213 -0.1427 -0.0273
4 0.0059 -0.0326 -0.0054 -0.0028 -0.0242 0.0032 -0.0025 -0.0914
5 0.0002 -0.0303 0.0081 0.0033 0.0314 0.0037 -0.0013 0.0951
6 0.0091 -0.0131 0.0015 0.0045 -0.0239 -0.0013 0.0030 -0.0725
7 -0.0881 0.0060 -0.0002 -0.0086 0.0047 -0.0026 -0.0075 0.0015
8 0.0359 0.0082 -0.0031 -0.0273 -0.0083 0.0048 0.0234 0.0006
9 0.2908 0.0025 -0.0010 -0.0108 0.0047 -0.0035 -0.0167 0.0005
10 0.0025 0.0932 0.0817 0.0351 0.0047 0.0065 0.0045 0.0015
11 -0.0010 0.0817 0.2558 0.0916 -0.0067 -0.0203 -0.0104 -0.0003
12 -0.0108 0.0351 0.0916 0.0874 0.0067 0.0166 0.0083 -0.0007
13 0.0047 0.0047 -0.0067 0.0067 0.0877 -0.0662 0.0505 -0.0077
14 -0.0035 0.0065 -0.0203 0.0166 -0.0662 0.2194 -0.1318 -0.0011
15 -0.0167 0.0045 -0.0104 0.0083 0.0505 -0.1318 0.1471 0.0008
16 0.0005 0.0015 -0.0003 -0.0007 -0.0077 -0.0011 0.0008 0.1183
17 0.0003 -0.0014 0.0012 -0.0006 0.0000 0.0018 -0.0013 -0.1307
18 0.0007 0.0009 0.0008 -0.0001 -0.0000 -0.0009 0.0008 0.0995
17 18
1 -0.0067 0.0041
2 -0.0002 -0.0008
3 -0.0005 -0.0000
4 0.1405 -0.1061
5 -0.3114 0.2335
6 0.2357 -0.1811
7 -0.0011 0.0014
8 -0.0001 -0.0010
9 0.0003 0.0007
10 -0.0014 0.0009
11 0.0012 0.0008
12 -0.0006 -0.0001
13 0.0000 -0.0000
14 0.0018 -0.0009
15 -0.0013 0.0008
16 -0.1307 0.0995
17 0.3086 -0.2326
18 -0.2326 0.1797
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.8324 [ 3.9982]
d_dipole_x/ = -0.0055 [ -0.0266]
d_dipole_x/ = 0.0041 [ 0.0197]
d_dipole_x/ = -0.9834 [ -4.7235]
d_dipole_x/ = 0.0568 [ 0.2726]
d_dipole_x/ = -0.0434 [ -0.2086]
d_dipole_x/ = -0.0571 [ -0.2740]
d_dipole_x/ = 0.0072 [ 0.0347]
d_dipole_x/ = 0.1192 [ 0.5726]
d_dipole_x/ = -0.0571 [ -0.2740]
d_dipole_x/ = -0.1129 [ -0.5420]
d_dipole_x/ = -0.0389 [ -0.1868]
d_dipole_x/ = 0.0205 [ 0.0982]
d_dipole_x/ = 0.0622 [ 0.2988]
d_dipole_x/ = -0.0473 [ -0.2274]
d_dipole_x/ = 0.2630 [ 1.2634]
d_dipole_x/ = -0.0053 [ -0.0255]
d_dipole_x/ = 0.0042 [ 0.0200]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0086 [ 0.0411]
d_dipole_y/ = 0.2611 [ 1.2540]
d_dipole_y/ = 0.0571 [ 0.2745]
d_dipole_y/ = 0.0141 [ 0.0677]
d_dipole_y/ = -0.3931 [ -1.8880]
d_dipole_y/ = -0.1203 [ -0.5777]
d_dipole_y/ = 0.0195 [ 0.0935]
d_dipole_y/ = 0.0561 [ 0.2695]
d_dipole_y/ = -0.0391 [ -0.1880]
d_dipole_y/ = -0.0495 [ -0.2379]
d_dipole_y/ = -0.1240 [ -0.5954]
d_dipole_y/ = -0.0871 [ -0.4183]
d_dipole_y/ = 0.0263 [ 0.1264]
d_dipole_y/ = -0.0476 [ -0.2286]
d_dipole_y/ = 0.0946 [ 0.4542]
d_dipole_y/ = -0.0018 [ -0.0085]
d_dipole_y/ = 0.2249 [ 1.0802]
d_dipole_y/ = 0.1121 [ 0.5386]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0065 [ -0.0313]
d_dipole_z/ = 0.0569 [ 0.2733]
d_dipole_z/ = 0.2910 [ 1.3976]
d_dipole_z/ = -0.0107 [ -0.0516]
d_dipole_z/ = -0.1205 [ -0.5790]
d_dipole_z/ = -0.4595 [ -2.2073]
d_dipole_z/ = 0.0567 [ 0.2723]
d_dipole_z/ = -0.0371 [ -0.1783]
d_dipole_z/ = -0.1585 [ -0.7612]
d_dipole_z/ = -0.0338 [ -0.1622]
d_dipole_z/ = -0.0886 [ -0.4258]
d_dipole_z/ = 0.0217 [ 0.1045]
d_dipole_z/ = -0.0201 [ -0.0964]
d_dipole_z/ = 0.0944 [ 0.4534]
d_dipole_z/ = 0.0040 [ 0.0193]
d_dipole_z/ = 0.0013 [ 0.0065]
d_dipole_z/ = 0.0970 [ 0.4657]
d_dipole_z/ = 0.2627 [ 1.2617]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-153869-perm/dft-pbe0-153869.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-153869-perm/dft-pbe0-153869.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-153869-perm/dft-pbe0-153869.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 -1.2471231D+00 4.8364870D-02 -3.6882158D-02 1.2000000D+01
O 2 1.4197179D+00 9.3543910D-02 -7.1371115D-02 1.5994910D+01
H 3 -2.0106859D+00 3.2957627D-01 1.8661099D+00 1.0078250D+00
H 4 -2.0107123D+00 -1.7125823D+00 -8.1114589D-01 1.0078250D+00
H 5 -1.8892546D+00 1.6028548D+00 -1.2226096D+00 1.0078250D+00
H 6 2.0345958D+00 -1.2585421D+00 9.6004144D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.02758D+01
2 -8.41759D-01 4.93106D+01
3 6.41776D-01 -1.74459D+00 4.83652D+01
4 -1.81580D+01 -1.66150D+00 1.26761D+00 2.71697D+01
5 1.07962D+00 -5.83884D+00 1.11894D+00 -7.29927D+00 2.35821D+01
6 -8.24767D-01 1.11940D+00 -5.22323D+00 5.56855D+00 -1.58689D+01 1.48857D+01
7 -2.09834D+01 3.32890D+00 2.00964D+01 -8.13220D+00 1.15559D+00 8.14165D+00 9.25206D+01
8 3.07728D+00 -1.66005D+01 -9.50456D+00 3.19019D-01 8.80705D-01 5.05880D-01 -1.21805D+01 5.20490D+01
9 2.15650D+01 -9.16644D+00 -7.85313D+01 1.46804D+00 6.15123D-02 2.26194D+00 -8.73702D+01 3.56591D+01 2.88516D+02
10 -2.09839D+01 -1.85025D+01 -8.52330D+00 -8.13192D+00 -7.54614D+00 -3.26649D+00 5.92776D+00 8.12412D+00 2.50405D+00 9.25212D+01
11 -1.99881D+01 -6.94345D+01 -2.36455D+01 -1.33876D+00 2.01964D+00 3.76881D-01 -1.93743D-01 -3.12353D+00 -1.04098D+00 8.10473D+01
12 -8.63842D+00 -2.39659D+01 -2.56838D+01 -6.97809D-01 8.22713D-01 1.11594D+00 -8.49122D+00 -2.71106D+01 -1.07245D+01 3.48244D+01
13 -1.87792D+01 1.42533D+01 -1.08716D+01 -6.02243D+00 7.81301D+00 -5.95970D+00 4.61757D+00 -8.20768D+00 4.66428D+00 4.61734D+00
14 1.74688D+01 -6.01630D+01 3.48665D+01 7.92313D-01 9.16627D-01 -3.27585D-01 -2.56798D+00 4.72635D+00 -3.50998D+00 6.48368D+00
15 -1.33206D+01 3.48553D+01 -4.10389D+01 -6.15890D-01 -3.26403D-01 7.37621D-01 -7.41053D+00 2.32575D+01 -1.66093D+01 4.45129D+00
16 -6.42559D+00 1.02806D+01 -7.84226D+00 -2.27578D+01 2.36864D+01 -1.80684D+01 1.50917D+00 6.02701D-01 4.99993D-01 1.50650D+00
17 -1.93395D+00 -5.04593D-02 -1.43643D-01 3.49993D+01 -7.75542D+01 5.87044D+01 -1.07990D+00 -1.39549D-01 2.50720D-01 -1.40668D+00
18 1.16645D+00 -2.22549D-01 -7.18122D-03 -2.64263D+01 5.81626D+01 -4.50970D+01 1.36230D+00 -1.01635D+00 7.39858D-01 9.06891D-01
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 2.53799D+02
12 9.09123D+01 8.67424D+01
13 -6.66957D+00 6.68230D+00 8.69841D+01
14 -2.01325D+01 1.64402D+01 -6.57255D+01 2.17671D+02
15 -1.03131D+01 8.27653D+00 5.01317D+01 -1.30759D+02 1.45956D+02
16 -3.23648D-01 -7.14366D-01 -7.59610D+00 -1.04330D+00 7.95829D-01 1.17416D+02
17 1.21906D+00 -5.64457D-01 3.13058D-02 1.83176D+00 -1.32631D+00 -1.29687D+02 3.06224D+02
18 7.94504D-01 -1.21273D-01 -2.10943D-02 -8.66803D-01 7.63891D-01 9.87324D+01 -2.30792D+02 1.78300D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -36.03 -20.56 37.99 55.51 63.50 92.07
1 -0.01216 -0.17395 -0.01682 0.01903 0.01398 -0.01459
2 0.02112 -0.01579 -0.07751 -0.21264 0.06273 0.02432
3 -0.02828 0.02272 0.02745 0.05278 0.22665 0.02228
4 -0.00813 -0.17303 -0.02107 0.01631 0.01281 -0.01566
5 -0.20919 0.00048 0.00926 -0.05606 -0.02417 0.07643
6 -0.05995 0.03755 -0.20112 0.06880 0.03318 -0.06826
7 0.03682 -0.18618 0.13277 -0.00636 0.16184 0.05307
8 0.01051 -0.00771 0.08486 -0.38125 0.13259 -0.44454
9 -0.00742 0.01695 0.06325 0.06751 0.27540 0.11799
10 -0.17385 -0.15868 -0.02196 0.12582 -0.09998 -0.01411
11 0.11832 -0.02569 -0.18010 -0.20760 0.06899 0.19691
12 -0.08953 0.02960 0.26551 -0.06371 0.32430 -0.37130
13 0.10792 -0.17647 -0.16845 -0.06670 -0.02206 -0.08397
14 0.12445 -0.02707 -0.21640 -0.17400 0.05572 0.29915
15 0.04149 0.00878 -0.07247 0.14996 0.23713 0.41947
16 -0.11324 -0.17066 0.11269 0.08848 0.04307 0.04731
17 -0.32441 0.01038 0.16132 -0.09302 -0.02161 -0.11437
18 -0.14961 0.04890 -0.08115 -0.02261 0.01863 -0.35663
7 8 9 10 11 12
Frequency 306.30 1066.99 1102.60 1175.56 1381.57 1479.59
1 -0.00252 -0.09790 -0.16992 -0.00021 -0.02091 0.10119
2 -0.00307 0.04652 -0.03730 0.07452 0.08676 -0.01117
3 -0.00071 -0.03564 0.02825 0.09758 -0.06625 0.00846
4 -0.00095 0.11549 0.12999 0.00017 -0.01999 0.01411
5 0.05000 -0.00096 0.00744 -0.03297 -0.05628 -0.00183
6 0.03826 0.00070 -0.00562 -0.04310 0.04299 0.00141
7 -0.03212 0.14801 -0.27894 -0.56494 0.11111 -0.43783
8 0.20792 -0.16537 0.11516 -0.15384 -0.21636 0.11037
9 -0.04236 0.08713 -0.04911 -0.09241 0.03052 -0.20836
10 0.04383 0.14687 -0.27923 0.56499 0.11098 -0.43771
11 -0.10724 -0.12769 0.07770 -0.04867 -0.08713 0.23017
12 0.19902 0.13696 -0.09804 -0.17238 0.20118 -0.05126
13 -0.01460 -0.51028 0.19448 -0.00055 -0.34630 -0.56761
14 -0.16440 -0.06690 0.05620 -0.15265 0.00361 -0.17404
15 -0.20740 0.05144 -0.04238 -0.20005 -0.00182 0.13271
16 0.01236 -0.44637 0.34132 0.00003 0.69172 0.01215
17 -0.51043 -0.16819 0.06673 -0.00251 0.16108 -0.00552
18 -0.70647 0.13040 -0.04456 -0.00318 -0.11986 0.00084
13 14 15 16 17 18
Frequency 1495.70 1509.27 3019.87 3066.67 3136.45 3906.53
1 -0.00015 0.02864 0.04167 0.00009 0.01324 0.00070
2 0.03416 0.03066 0.02220 -0.05427 -0.06760 0.00179
3 0.04481 -0.02312 -0.01670 -0.07122 0.05159 -0.00132
4 0.00001 0.00644 0.00258 -0.00001 0.00016 -0.02263
5 0.00534 0.01641 -0.00007 0.00021 0.00116 0.04464
6 0.00720 -0.01249 0.00005 0.00022 -0.00089 -0.03408
7 0.28568 -0.30567 -0.22867 -0.23380 0.05982 0.00366
8 -0.33599 -0.57201 0.10019 0.07768 -0.04072 -0.00031
9 0.18299 -0.04484 0.61558 0.62383 -0.15900 -0.00030
10 -0.28386 -0.30758 -0.22951 0.23307 0.05970 0.00354
11 0.26576 -0.10630 -0.56979 0.57868 0.14239 -0.00025
12 -0.27908 0.56196 -0.26006 0.23889 0.08112 0.00020
13 -0.00125 0.29313 -0.08086 -0.00021 -0.27583 0.00269
14 -0.42733 0.08011 0.20956 -0.01473 0.69627 -0.01022
15 -0.55976 -0.06396 -0.15981 -0.02051 -0.53101 0.00782
16 0.00099 -0.12563 0.00465 0.00023 -0.00243 0.33962
17 0.00719 -0.02462 -0.00379 0.00149 -0.01084 -0.72015
18 0.00909 0.01830 0.00181 0.00246 0.00998 0.54758
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -36.034 || 0.169 -0.037 0.091
2 -20.563 || -0.015 -0.010 0.007
3 37.991 || 0.208 0.157 0.428
4 55.506 || 0.114 -0.194 -0.170
5 63.497 || 0.048 0.093 0.151
6 92.066 || 0.096 -0.370 -0.322
7 306.298 || -0.012 1.080 1.275
8 1066.993 || -1.571 -0.143 0.111
9 1102.601 || -0.709 0.065 -0.038
10 1175.565 || -0.002 0.037 0.048
11 1381.568 || 0.777 0.116 -0.081
12 1479.586 || 0.224 0.035 -0.033
13 1495.698 || 0.001 -0.175 -0.234
14 1509.269 || 0.075 -0.289 0.217
15 3019.872 || 1.089 0.284 -0.215
16 3066.671 || 0.003 -0.709 -0.930
17 3136.454 || 0.137 -0.622 0.477
18 3906.526 || 0.581 -0.544 0.403
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -36.034 || 0.001658 0.038 1.616 0.600
2 -20.563 || 0.000016 0.000 0.016 0.006
3 37.991 || 0.010894 0.251 10.620 3.945
4 55.506 || 0.003445 0.079 3.358 1.248
5 63.497 || 0.001464 0.034 1.427 0.530
6 92.066 || 0.010828 0.250 10.556 3.921
7 306.298 || 0.121072 2.793 118.027 43.844
8 1066.993 || 0.108421 2.501 105.694 39.263
9 1102.601 || 0.022063 0.509 21.508 7.990
10 1175.565 || 0.000157 0.004 0.153 0.057
11 1381.568 || 0.026998 0.623 26.319 9.777
12 1479.586 || 0.002284 0.053 2.227 0.827
13 1495.698 || 0.003717 0.086 3.623 1.346
14 1509.269 || 0.005906 0.136 5.758 2.139
15 3019.872 || 0.056933 1.313 55.501 20.617
16 3066.671 || 0.059282 1.368 57.791 21.468
17 3136.454 || 0.027421 0.633 26.731 9.930
18 3906.526 || 0.034491 0.796 33.624 12.490
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.6801D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.03294D+01
2 -8.37487D-01 4.92520D+01
3 6.44906D-01 -1.74384D+00 4.82965D+01
4 -1.81613D+01 -1.65197D+00 1.25517D+00 2.71231D+01
5 1.09104D+00 -5.86327D+00 1.13332D+00 -7.29056D+00 2.35875D+01
6 -8.02775D-01 1.12743D+00 -5.26391D+00 5.53996D+00 -1.58288D+01 1.48492D+01
7 -2.09480D+01 3.34875D+00 2.01079D+01 -8.17214D+00 1.10590D+00 8.15212D+00 9.26784D+01
8 3.08169D+00 -1.66764D+01 -9.49867D+00 2.96881D-01 9.33905D-01 5.18476D-01 -1.22442D+01 5.21494D+01
9 2.15396D+01 -9.17039D+00 -7.86399D+01 1.44163D+00 9.79541D-02 2.29999D+00 -8.74944D+01 3.56430D+01 2.88458D+02
10 -2.08497D+01 -1.84830D+01 -8.57214D+00 -8.24607D+00 -7.48327D+00 -3.34137D+00 5.94159D+00 8.04495D+00 2.44981D+00 9.25433D+01
11 -1.99913D+01 -6.95432D+01 -2.36592D+01 -1.29155D+00 1.98310D+00 4.01076D-01 -9.69078D-02 -3.02146D+00 -1.14172D+00 8.10703D+01
12 -8.59263D+00 -2.39699D+01 -2.57796D+01 -7.20535D-01 8.85391D-01 1.11239D+00 -8.41528D+00 -2.72175D+01 -1.06854D+01 3.48275D+01
13 -1.86414D+01 1.42770D+01 -1.08924D+01 -6.12143D+00 7.90270D+00 -5.98684D+00 4.65705D+00 -8.19767D+00 4.58686D+00 4.74010D+00
14 1.74092D+01 -6.02646D+01 3.48579D+01 8.00996D-01 8.66453D-01 -3.22822D-01 -2.55671D+00 4.81106D+00 -3.54865D+00 6.26781D+00
15 -1.33126D+01 3.48560D+01 -4.11352D+01 -5.83675D-01 -3.18275D-01 7.79991D-01 -7.29219D+00 2.33141D+01 -1.66007D+01 4.51737D+00
16 -6.37145D+00 1.03282D+01 -7.86905D+00 -2.28458D+01 2.37541D+01 -1.81240D+01 1.56283D+00 5.80490D-01 3.89441D-01 1.57039D+00
17 -1.95625D+00 -1.07824D-01 -1.97597D-01 3.49382D+01 -7.75195D+01 5.85719D+01 -1.06313D+00 -1.15432D-01 3.00710D-01 -1.79340D+00
18 1.33845D+00 -1.89891D-01 -1.28199D-01 -2.65387D+01 5.84833D+01 -4.51849D+01 1.34056D+00 -1.02885D+00 1.02227D+00 1.09593D+00
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 2.53785D+02
12 9.08483D+01 8.67518D+01
13 -6.60074D+00 6.77867D+00 8.70410D+01
14 -2.00840D+01 1.63795D+01 -6.58615D+01 2.17805D+02
15 -1.03882D+01 8.42990D+00 5.01829D+01 -1.30739D+02 1.46005D+02
16 -2.44864D-01 -6.70489D-01 -7.72696D+00 -1.11333D+00 8.54140D-01 1.17593D+02
17 1.38770D+00 -8.26460D-01 -8.76470D-02 1.96659D+00 -1.19411D+00 -1.29493D+02 3.05956D+02
18 7.23109D-01 2.79343D-02 -1.12450D-01 -1.08748D+00 1.00040D+00 9.87825D+01 -2.30938D+02 1.78400D+02
center of mass
--------------
x = 0.11978922 y = 0.03215440 z = -0.02452879
moments of inertia (a.u.)
------------------
14.072463579330 1.552902619664 -1.184045265697
1.552902619664 73.048449749592 1.275778527311
-1.184045265697 1.275778527311 73.747684288640
Rotational Constants
--------------------
A= 4.297928 cm-1 ( 6.183621 K)
B= 0.834480 cm-1 ( 1.200604 K)
C= 0.805667 cm-1 ( 1.159150 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 32.368 kcal/mol ( 0.051582 au)
Thermal correction to Energy = 34.465 kcal/mol ( 0.054923 au)
Thermal correction to Enthalpy = 35.057 kcal/mol ( 0.055867 au)
Total Entropy = 56.893 cal/mol-K
- Translational = 36.308 cal/mol-K (mol. weight = 32.0262)
- Rotational = 18.955 cal/mol-K (symmetry # = 1)
- Vibrational = 1.630 cal/mol-K
Cv (constant volume heat capacity) = 8.771 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 2.812 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 0.00035 -0.00036 -0.00480 0.00105 -0.17665 -0.00048
2 -0.00438 -0.23630 0.00449 -0.00171 -0.00126 -0.02633
3 0.03976 0.00089 0.23404 0.01977 -0.00491 0.00707
4 -0.00047 -0.00430 -0.00768 0.00376 -0.17665 0.00291
5 0.03141 -0.00478 -0.00044 0.00093 0.00231 -0.23122
6 0.02289 -0.00000 0.00549 0.23319 0.00006 0.00043
7 0.01801 -0.02430 0.15704 -0.15143 -0.18051 0.02639
8 -0.51069 -0.29424 0.09898 -0.00768 -0.00578 0.00437
9 0.12166 -0.00015 0.28502 -0.04053 -0.00579 0.01331
10 0.00968 0.15241 -0.07265 0.06466 -0.17291 -0.13822
11 0.19085 -0.30605 -0.03266 -0.00031 -0.00084 0.04391
12 -0.41345 0.00886 0.38544 -0.04615 -0.00956 -0.01685
13 -0.02800 -0.13571 -0.10355 0.09440 -0.17653 0.11600
14 0.29989 -0.29732 -0.05304 0.00094 0.00008 0.04063
15 0.45400 -0.00580 0.21211 -0.02732 -0.00322 0.03178
16 0.02419 0.11343 0.07822 -0.07744 -0.17675 -0.09840
17 -0.23269 0.05319 0.04953 -0.00131 0.00122 -0.29380
18 -0.33802 0.00580 0.01979 0.27866 -0.00131 -0.02122
7 8 9 10 11 12
P.Frequency 303.42 1068.82 1103.45 1177.37 1383.57 1478.82
1 -0.00076 -0.09773 -0.17127 -0.00110 -0.02165 0.10091
2 -0.00251 0.04638 -0.03615 -0.07457 0.08627 -0.00945
3 -0.00365 -0.03538 0.02867 -0.09657 -0.06673 0.00794
4 0.00042 0.11499 0.12963 0.00105 -0.02017 0.01496
5 0.03775 -0.00150 0.00766 0.03325 -0.05616 -0.00165
6 0.04998 0.00103 -0.00656 0.04294 0.04278 0.00137
7 -0.03796 0.14874 -0.28155 0.56334 0.11487 -0.44568
8 0.23107 -0.16503 0.11174 0.15332 -0.21637 0.08870
9 -0.05101 0.08711 -0.04855 0.09329 0.03211 -0.20854
10 0.03943 0.14872 -0.27283 -0.56959 0.11272 -0.44993
11 -0.11006 -0.12741 0.07588 0.05105 -0.08925 0.22918
12 0.20979 0.13565 -0.09810 0.17023 0.20263 -0.03531
13 -0.00157 -0.51221 0.19689 0.00278 -0.34186 -0.55903
14 -0.17182 -0.06742 0.05655 0.15183 0.00762 -0.17558
15 -0.22650 0.05206 -0.04392 0.19863 0.00069 0.12549
16 0.00249 -0.44652 0.33934 -0.00014 0.69221 0.01563
17 -0.51834 -0.16869 0.06459 0.00391 0.16199 -0.00366
18 -0.68200 0.13015 -0.04663 0.00621 -0.11982 0.00215
13 14 15 16 17 18
P.Frequency 1496.33 1510.12 3020.51 3066.57 3137.07 3906.60
1 0.00108 0.02570 0.04157 0.00026 0.01325 0.00075
2 -0.03499 0.03084 0.02248 -0.05450 -0.06744 0.00185
3 -0.04472 -0.02356 -0.01660 -0.07117 0.05180 -0.00140
4 0.00010 0.00611 0.00257 0.00001 0.00014 -0.02265
5 -0.00512 0.01642 -0.00003 0.00020 0.00119 0.04470
6 -0.00708 -0.01251 0.00005 0.00026 -0.00096 -0.03406
7 -0.28592 -0.29291 -0.22877 -0.23437 0.06011 0.00356
8 0.34124 -0.57400 0.10001 0.07793 -0.04061 -0.00034
9 -0.18454 -0.03933 0.61402 0.62478 -0.16001 0.00007
10 0.27874 -0.29057 -0.23052 0.23263 0.05796 0.00446
11 -0.26245 -0.11551 -0.57150 0.57753 0.13992 -0.00029
12 0.27552 0.56547 -0.26073 0.23848 0.07942 0.00085
13 -0.00432 0.30891 -0.08087 -0.00125 -0.27617 0.00295
14 0.42618 0.08728 0.20830 -0.01190 0.69666 -0.01115
15 0.56224 -0.06515 -0.15875 -0.02266 -0.53107 0.00829
16 -0.00297 -0.12832 0.00435 -0.00020 -0.00191 0.33956
17 -0.00720 -0.02550 -0.00391 0.00215 -0.01190 -0.71976
18 -0.00843 0.01814 0.00239 0.00262 0.01002 0.54800
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.040 -0.468 -0.524
2 -0.000 || 0.184 -0.119 0.003
3 -0.000 || 0.133 0.089 0.230
4 0.000 || -0.129 0.011 -0.171
5 0.000 || 0.016 0.020 -0.004
6 0.000 || 0.161 -0.112 0.023
7 303.419 || 0.003 1.059 1.272
8 1068.818 || -1.570 -0.143 0.109
9 1103.454 || -0.715 0.061 -0.040
10 1177.368 || -0.008 -0.034 -0.044
11 1383.571 || 0.777 0.117 -0.078
12 1478.824 || 0.228 0.028 -0.026
13 1496.331 || -0.002 0.177 0.234
14 1510.117 || 0.064 -0.291 0.219
15 3020.515 || 1.089 0.287 -0.212
16 3066.571 || 0.006 -0.710 -0.928
17 3137.067 || 0.139 -0.620 0.479
18 3906.597 || 0.580 -0.544 0.403
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.021491 0.496 20.951 7.783
2 -0.000 || 0.002079 0.048 2.026 0.753
3 -0.000 || 0.003399 0.078 3.314 1.231
4 0.000 || 0.001997 0.046 1.947 0.723
5 0.000 || 0.000029 0.001 0.028 0.010
6 0.000 || 0.001693 0.039 1.650 0.613
7 303.419 || 0.118734 2.739 115.748 42.998
8 1068.818 || 0.108194 2.496 105.472 39.181
9 1103.454 || 0.022359 0.516 21.797 8.097
10 1177.368 || 0.000136 0.003 0.132 0.049
11 1383.571 || 0.026993 0.623 26.314 9.775
12 1478.824 || 0.002316 0.053 2.258 0.839
13 1496.331 || 0.003739 0.086 3.645 1.354
14 1510.117 || 0.005920 0.137 5.771 2.144
15 3020.515 || 0.056877 1.312 55.447 20.597
16 3066.571 || 0.059202 1.366 57.713 21.439
17 3137.067 || 0.027446 0.633 26.755 9.939
18 3906.597 || 0.034448 0.795 33.581 12.475
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 143.0s wall: 166.2s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 1.000 1.172
4 1.000 1.172
5 1.000 1.172
6 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.24712314 0.04836487 -0.03688216 2.096
2 1.41971788 0.09354391 -0.07137112 1.576
3 -2.01068594 0.32957627 1.86610990 1.172
4 -2.01071233 -1.71258231 -0.81114589 1.172
5 -1.88925455 1.60285478 -1.22260964 1.172
6 2.03459577 -1.25854211 0.96004144 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 101, 0 ) 0
2 ( 57, 0 ) 0
3 ( 31, 0 ) 0
4 ( 30, 0 ) 0
5 ( 31, 0 ) 0
6 ( 58, 0 ) 0
number of -cosmo- surface points = 308
molecular surface = 63.820 angstrom**2
molecular volume = 38.181 angstrom**3
G(cav/disp) = 1.179 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C1H4O1 charge=0 mult=1
Time after variat. SCF: 209.3
Time prior to 1st pass: 209.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254848
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -115.6320359913 -1.56D+02 1.56D-08 3.41D-12 209.8
d= 0,ls=0.0,diis 2 -115.6320359913 7.11D-13 9.29D-09 7.25D-12 210.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253592
Stack Space remaining (MW): 62.26 62258508
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -115.6411445661 -9.11D-03 1.32D-03 5.93D-03 211.1
d= 0,ls=0.0,diis 2 -115.6425146418 -1.37D-03 3.22D-04 2.58D-03 211.7
d= 0,ls=0.0,diis 3 -115.6426881148 -1.73D-04 1.30D-04 9.68D-04 212.4
d= 0,ls=0.0,diis 4 -115.6427684778 -8.04D-05 3.40D-05 2.31D-05 213.0
d= 0,ls=0.0,diis 5 -115.6427706570 -2.18D-06 9.36D-06 2.73D-06 213.7
d= 0,ls=0.0,diis 6 -115.6427709120 -2.55D-07 2.68D-06 3.53D-07 214.3
Total DFT energy = -115.642770912025
One electron energy = -237.455907025819
Coulomb energy = 96.606571158284
Exchange-Corr. energy = -15.382700702087
Nuclear repulsion energy = 40.451765800099
COSMO energy = 0.137499857499
Numeric. integr. density = 18.000001816184
Total iterative time = 5.0s
COSMO solvation results
-----------------------
gas phase energy = -115.632035991265
sol phase energy = -115.642770912025
(electrostatic) solvation energy = 0.010734920760 ( 6.74 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.921685D+01
MO Center= 7.5D-01, 4.9D-02, -3.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552761 2 O s 31 0.464661 2 O s
Vector 2 Occ=2.000000D+00 E=-1.025937D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565150 1 C s 2 0.455305 1 C s
10 0.056589 1 C s 6 0.025082 1 C s
Vector 3 Occ=2.000000D+00 E=-1.060498D+00
MO Center= 5.7D-01, -5.9D-02, 4.5D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.521088 2 O s 39 0.307622 2 O s
31 -0.173929 2 O s 6 0.134677 1 C s
30 -0.112861 2 O s 89 0.090728 6 H s
7 0.069752 1 C px 90 0.059840 6 H s
2 -0.058267 1 C s 36 -0.048280 2 O px
Vector 4 Occ=2.000000D+00 E=-7.055681D-01
MO Center= -4.1D-01, 1.4D-02, -1.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.417816 1 C s 35 -0.156033 2 O s
2 -0.149454 1 C s 10 0.147631 1 C s
36 -0.136828 2 O px 39 -0.119085 2 O s
80 0.103058 5 H s 60 0.100906 3 H s
70 0.100957 4 H s 1 -0.099163 1 C s
Vector 5 Occ=2.000000D+00 E=-5.308089D-01
MO Center= 1.1D-01, -1.0D-01, 8.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.193545 2 O py 90 -0.174756 6 H s
36 -0.167508 2 O px 7 0.157490 1 C px
38 -0.147716 2 O pz 39 0.138447 2 O s
33 0.132823 2 O py 41 0.129016 2 O py
89 -0.129646 6 H s 40 -0.113633 2 O px
Vector 6 Occ=2.000000D+00 E=-4.573016D-01
MO Center= -4.0D-01, -8.8D-02, 6.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.213137 1 C pz 60 0.171919 3 H s
70 -0.171873 4 H s 38 0.165896 2 O pz
8 0.162061 1 C py 5 0.145656 1 C pz
42 0.143040 2 O pz 37 0.126214 2 O py
13 0.115022 1 C pz 59 0.115506 3 H s
Vector 7 Occ=2.000000D+00 E=-4.485282D-01
MO Center= -4.6D-02, 2.2D-01, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.260969 2 O px 40 0.211469 2 O px
80 0.192783 5 H s 7 -0.178758 1 C px
32 0.173481 2 O px 8 0.147241 1 C py
79 0.130464 5 H s 39 0.120116 2 O s
3 -0.117970 1 C px 9 -0.111494 1 C pz
Vector 8 Occ=2.000000D+00 E=-3.590231D-01
MO Center= -4.9D-02, 1.3D-01, -1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.210148 2 O s 37 0.201833 2 O py
80 -0.194913 5 H s 8 -0.162530 1 C py
41 0.161625 2 O py 38 -0.153948 2 O pz
90 -0.143264 6 H s 33 0.138627 2 O py
35 0.126593 2 O s 36 0.125988 2 O px
Vector 9 Occ=2.000000D+00 E=-3.002419D-01
MO Center= 2.5D-01, -4.0D-02, 3.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.305349 2 O pz 42 0.295228 2 O pz
37 0.233080 2 O py 41 0.225290 2 O py
34 0.206212 2 O pz 33 0.157386 2 O py
60 -0.144561 3 H s 70 0.144686 4 H s
9 -0.111184 1 C pz 13 -0.099666 1 C pz
Vector 10 Occ=0.000000D+00 E= 3.992902D-03
MO Center= -6.9D-02, -3.9D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.422373 1 C s 62 -1.153307 3 H s
72 -1.151354 4 H s 82 -1.004472 5 H s
92 -0.733966 6 H s 10 0.349835 1 C s
15 -0.301302 1 C px 61 -0.291482 3 H s
71 -0.289911 4 H s 81 -0.247647 5 H s
Vector 11 Occ=0.000000D+00 E= 2.677347D-02
MO Center= -6.3D-01, -8.7D-02, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.703420 1 C s 82 -1.494313 5 H s
92 1.137925 6 H s 43 -0.951811 2 O s
72 -0.901625 4 H s 62 -0.880710 3 H s
10 0.267332 1 C s 11 0.214796 1 C px
16 0.180746 1 C py 35 -0.152467 2 O s
Vector 12 Occ=0.000000D+00 E= 4.538943D-02
MO Center= -1.1D+00, 7.6D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.337347 5 H s 72 -1.760096 4 H s
62 -1.677999 3 H s 14 0.988863 1 C s
16 -0.713808 1 C py 43 -0.605870 2 O s
15 0.568193 1 C px 10 0.563066 1 C s
17 0.526396 1 C pz 92 -0.394317 6 H s
Vector 13 Occ=0.000000D+00 E= 4.605606D-02
MO Center= -1.3D+00, -6.9D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.198379 3 H s 72 -3.157831 4 H s
17 -0.754728 1 C pz 16 -0.571867 1 C py
61 -0.254699 3 H s 71 0.250972 4 H s
46 0.090148 2 O pz 9 -0.071660 1 C pz
45 0.069992 2 O py 5 -0.058563 1 C pz
Vector 14 Occ=0.000000D+00 E= 8.186584D-02
MO Center= 8.9D-02, -1.9D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.868611 6 H s 14 -2.593014 1 C s
15 -2.338833 1 C px 82 2.281961 5 H s
43 1.908613 2 O s 62 -1.722555 3 H s
72 -1.702923 4 H s 10 -0.771368 1 C s
16 -0.693902 1 C py 44 -0.592522 2 O px
Vector 15 Occ=0.000000D+00 E= 1.008384D-01
MO Center= -1.5D-01, -6.8D-01, 5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.608561 5 H s 16 -3.107264 1 C py
17 2.396399 1 C pz 62 -2.295157 3 H s
72 -2.238903 4 H s 92 -1.444784 6 H s
14 1.366285 1 C s 43 -1.268214 2 O s
81 1.175283 5 H s 91 1.180725 6 H s
Vector 16 Occ=0.000000D+00 E= 1.058663D-01
MO Center= -7.3D-01, 4.6D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.916649 4 H s 62 4.879523 3 H s
17 -3.450108 1 C pz 16 -2.651964 1 C py
71 -1.130589 4 H s 61 1.119887 3 H s
46 0.369523 2 O pz 45 0.285435 2 O py
13 -0.103840 1 C pz 12 -0.080273 1 C py
Vector 17 Occ=0.000000D+00 E= 1.312087D-01
MO Center= -1.7D+00, 8.1D-02, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.869039 1 C s 82 -4.116013 5 H s
62 -3.141399 3 H s 72 -3.127373 4 H s
43 -2.008179 2 O s 15 -1.277994 1 C px
81 -1.229723 5 H s 61 -0.838508 3 H s
71 -0.831166 4 H s 10 -0.643848 1 C s
Vector 18 Occ=0.000000D+00 E= 1.778672D-01
MO Center= 6.6D-01, 1.2D-01, -9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.282388 1 C s 14 4.178943 1 C s
43 -2.810805 2 O s 44 1.894281 2 O px
61 -1.436208 3 H s 71 -1.438943 4 H s
45 1.332238 2 O py 92 -1.164611 6 H s
6 -1.152431 1 C s 91 1.144091 6 H s
Vector 19 Occ=0.000000D+00 E= 1.833949D-01
MO Center= 2.8D-01, -2.3D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.678655 2 O s 10 1.593180 1 C s
81 -1.533368 5 H s 14 -1.330713 1 C s
92 -1.321937 6 H s 82 1.219132 5 H s
91 1.114075 6 H s 43 0.911973 2 O s
12 0.752859 1 C py 13 -0.583459 1 C pz
Vector 20 Occ=0.000000D+00 E= 1.932728D-01
MO Center= -7.1D-01, -4.0D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.350337 4 H s 62 -2.229803 3 H s
71 -2.198847 4 H s 61 2.170332 3 H s
13 -1.503847 1 C pz 12 -1.190671 1 C py
46 0.751956 2 O pz 45 0.563823 2 O py
70 -0.510340 4 H s 60 0.500461 3 H s
Vector 21 Occ=0.000000D+00 E= 1.963760D-01
MO Center= -7.9D-01, 4.5D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.003117 5 H s 14 3.314355 1 C s
62 -2.562305 3 H s 72 -2.452260 4 H s
81 -2.281520 5 H s 10 2.210450 1 C s
16 -1.884700 1 C py 43 -1.650174 2 O s
17 1.447198 1 C pz 39 1.061597 2 O s
Vector 22 Occ=0.000000D+00 E= 2.164219D-01
MO Center= 9.4D-02, -5.4D-02, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.082600 3 H s 72 -3.074380 4 H s
17 -2.052200 1 C pz 16 -1.566087 1 C py
46 1.441647 2 O pz 45 1.110066 2 O py
61 -0.717711 3 H s 71 0.716159 4 H s
42 -0.428696 2 O pz 41 -0.327714 2 O py
Vector 23 Occ=0.000000D+00 E= 2.207018D-01
MO Center= 3.0D-01, 8.6D-04, 1.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -4.295197 6 H s 43 3.905205 2 O s
14 -2.673515 1 C s 82 2.261768 5 H s
10 -2.079895 1 C s 81 1.691439 5 H s
45 -1.437795 2 O py 11 1.245289 1 C px
61 1.166929 3 H s 71 1.162336 4 H s
Vector 24 Occ=0.000000D+00 E= 2.480544D-01
MO Center= 3.3D-01, -1.3D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.885717 1 C s 91 -4.505822 6 H s
10 3.041666 1 C s 61 -2.722506 3 H s
71 -2.716344 4 H s 45 -2.527243 2 O py
43 2.213399 2 O s 92 -2.000411 6 H s
46 1.926337 2 O pz 44 1.336471 2 O px
Vector 25 Occ=0.000000D+00 E= 2.754719D-01
MO Center= -3.3D-01, -3.3D-03, 3.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.776858 1 C s 43 3.399107 2 O s
81 -2.984644 5 H s 61 -2.554464 3 H s
71 -2.552526 4 H s 62 -2.254949 3 H s
72 -2.261712 4 H s 15 -2.198162 1 C px
44 -2.013658 2 O px 92 1.622065 6 H s
Vector 26 Occ=0.000000D+00 E= 3.319970D-01
MO Center= 1.2D-01, 2.8D-01, -2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.607001 1 C s 43 -12.208495 2 O s
10 8.840406 1 C s 82 -3.057092 5 H s
91 2.656626 6 H s 44 2.519728 2 O px
81 -2.401462 5 H s 11 1.969545 1 C px
61 -1.759647 3 H s 71 -1.759144 4 H s
Vector 27 Occ=0.000000D+00 E= 4.331498D-01
MO Center= -6.8D-01, -2.9D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.133885 5 H s 16 -1.886829 1 C py
14 1.635417 1 C s 17 1.467911 1 C pz
82 1.456537 5 H s 10 -1.289685 1 C s
80 -1.279491 5 H s 61 -1.089748 3 H s
71 -1.056159 4 H s 92 -0.972497 6 H s
Vector 28 Occ=0.000000D+00 E= 4.367220D-01
MO Center= -7.7D-01, 2.0D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.788033 4 H s 61 -1.764974 3 H s
17 1.709023 1 C pz 16 1.332128 1 C py
72 1.309557 4 H s 62 -1.294052 3 H s
70 -1.112010 4 H s 60 1.099506 3 H s
13 -0.663656 1 C pz 12 -0.515380 1 C py
Vector 29 Occ=0.000000D+00 E= 5.299383D-01
MO Center= 2.2D-01, -2.5D-01, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.387723 1 C s 91 -5.014554 6 H s
14 4.799559 1 C s 61 -2.292804 3 H s
71 -2.291027 4 H s 82 -1.936815 5 H s
6 -1.862341 1 C s 44 1.723508 2 O px
90 1.657611 6 H s 12 -1.626542 1 C py
Vector 30 Occ=0.000000D+00 E= 5.539150D-01
MO Center= -7.5D-01, 9.8D-02, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.499073 1 C s 6 -6.583877 1 C s
43 -6.500117 2 O s 14 4.723199 1 C s
24 -3.536782 1 C dxx 29 -3.437801 1 C dzz
27 -3.406790 1 C dyy 71 -3.390684 4 H s
61 -3.355581 3 H s 81 -3.314823 5 H s
Vector 31 Occ=0.000000D+00 E= 5.588237D-01
MO Center= -9.7D-01, -1.5D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.878088 1 C s 43 -5.293738 2 O s
11 4.447874 1 C px 39 -3.278064 2 O s
10 3.224097 1 C s 44 1.889363 2 O px
72 -1.536789 4 H s 62 -1.512699 3 H s
91 1.437028 6 H s 82 -1.128152 5 H s
Vector 32 Occ=0.000000D+00 E= 5.637733D-01
MO Center= -1.1D+00, -1.2D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.559253 3 H s 72 -2.548486 4 H s
13 2.087479 1 C pz 61 -1.978882 3 H s
71 1.916727 4 H s 12 1.595875 1 C py
17 -1.330349 1 C pz 16 -1.022528 1 C py
26 -0.803490 1 C dxz 60 -0.652709 3 H s
Vector 33 Occ=0.000000D+00 E= 5.952872D-01
MO Center= -2.3D-01, -2.5D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.984999 5 H s 91 -2.950847 6 H s
12 2.182970 1 C py 13 -1.665675 1 C pz
61 1.658321 3 H s 71 1.655515 4 H s
80 -1.336665 5 H s 62 -1.312423 3 H s
72 -1.312631 4 H s 16 -1.304842 1 C py
Vector 34 Occ=0.000000D+00 E= 6.095754D-01
MO Center= -5.4D-01, -2.5D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.762017 1 C pz 12 2.040746 1 C py
71 1.982672 4 H s 61 -1.919647 3 H s
62 1.351206 3 H s 72 -1.282999 4 H s
60 -1.124694 3 H s 70 1.087684 4 H s
77 0.591970 4 H py 68 0.586211 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.121630D-01
MO Center= -4.1D-01, 2.0D-01, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.528034 1 C s 81 -3.093295 5 H s
10 2.956704 1 C s 12 1.756296 1 C py
72 -1.411447 4 H s 62 -1.347165 3 H s
61 -1.323737 3 H s 13 -1.234744 1 C pz
71 -1.229194 4 H s 91 -0.989493 6 H s
Vector 36 Occ=0.000000D+00 E= 6.746711D-01
MO Center= -3.4D-01, 1.4D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.646893 1 C s 14 -4.013617 1 C s
43 -3.720881 2 O s 6 -3.669265 1 C s
11 2.240823 1 C px 27 -2.099547 1 C dyy
29 -2.101696 1 C dzz 39 -1.851862 2 O s
24 -1.680415 1 C dxx 44 1.546736 2 O px
Vector 37 Occ=0.000000D+00 E= 7.176298D-01
MO Center= 7.2D-01, -4.3D-01, 3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.867902 6 H pz 97 0.661556 6 H py
60 -0.455000 3 H s 70 0.456577 4 H s
62 -0.404846 3 H s 72 0.401479 4 H s
27 -0.385869 1 C dyy 29 0.386259 1 C dzz
17 0.331980 1 C pz 26 -0.330819 1 C dxz
Vector 38 Occ=0.000000D+00 E= 8.239594D-01
MO Center= 4.0D-01, -1.4D-01, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.829419 1 C s 43 -2.764271 2 O s
39 2.563901 2 O s 90 -2.078842 6 H s
6 -1.786930 1 C s 41 -1.792769 2 O py
91 1.615151 6 H s 45 1.511297 2 O py
80 1.403696 5 H s 42 1.367772 2 O pz
Vector 39 Occ=0.000000D+00 E= 8.763116D-01
MO Center= -1.0D+00, -2.5D-03, 1.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.774032 3 H py 78 0.721346 4 H pz
88 -0.555796 5 H pz 87 -0.423616 5 H py
77 -0.299390 4 H py 70 0.112131 4 H s
60 -0.111526 3 H s 26 -0.103202 1 C dxz
68 -0.098085 3 H pz 29 0.094273 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.659308D-01
MO Center= -6.6D-02, 3.6D-02, -2.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.687364 2 O s 90 -2.804940 6 H s
41 -1.968607 2 O py 43 -1.654144 2 O s
42 1.501689 2 O pz 97 -1.086046 6 H py
80 0.976728 5 H s 28 0.884922 1 C dyz
10 -0.824586 1 C s 98 0.828013 6 H pz
Vector 41 Occ=0.000000D+00 E= 1.001529D+00
MO Center= 9.3D-01, 7.7D-02, -5.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.615329 1 C s 14 5.453671 1 C s
43 -4.944715 2 O s 40 3.200866 2 O px
11 2.646688 1 C px 81 -1.233543 5 H s
61 -1.173543 3 H s 71 -1.174050 4 H s
82 -1.070016 5 H s 24 0.953972 1 C dxx
Vector 42 Occ=0.000000D+00 E= 1.028740D+00
MO Center= -5.7D-01, 1.3D-02, -1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.632394 1 C pz 12 1.244936 1 C py
60 -0.846714 3 H s 70 0.846264 4 H s
66 -0.628759 3 H px 76 0.629450 4 H px
88 -0.591546 5 H pz 87 -0.450951 5 H py
46 -0.433404 2 O pz 61 -0.431733 3 H s
Vector 43 Occ=0.000000D+00 E= 1.062813D+00
MO Center= 1.8D-01, 2.1D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.381537 2 O s 43 -5.918001 2 O s
14 3.995600 1 C s 35 -2.699962 2 O s
40 -2.071677 2 O px 91 1.580856 6 H s
11 -1.401925 1 C px 53 -1.310722 2 O dxx
56 -1.300876 2 O dyy 58 -1.265900 2 O dzz
Vector 44 Occ=0.000000D+00 E= 1.088306D+00
MO Center= 1.0D-01, 6.7D-03, -5.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.856027 1 C dxz 42 -1.424604 2 O pz
25 1.417428 1 C dxy 41 -1.086535 2 O py
60 1.061983 3 H s 70 -1.062490 4 H s
61 -0.646821 3 H s 71 0.647439 4 H s
46 0.572522 2 O pz 66 -0.560012 3 H px
Vector 45 Occ=0.000000D+00 E= 1.125030D+00
MO Center= 3.6D-03, -1.0D-02, 7.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.637925 3 H s 70 -1.636187 4 H s
13 -1.409634 1 C pz 17 1.172772 1 C pz
62 -1.166204 3 H s 72 1.165012 4 H s
12 -1.070230 1 C py 27 1.058043 1 C dyy
29 -1.054723 1 C dzz 42 0.948096 2 O pz
Vector 46 Occ=0.000000D+00 E= 1.136135D+00
MO Center= -8.3D-01, 1.3D-01, -9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.463588 2 O s 11 2.309464 1 C px
86 -1.336241 5 H px 40 1.286685 2 O px
29 1.150572 1 C dzz 27 1.112533 1 C dyy
6 1.075828 1 C s 12 1.023608 1 C py
35 0.898259 2 O s 66 -0.891694 3 H px
Vector 47 Occ=0.000000D+00 E= 1.160991D+00
MO Center= -3.7D-01, 8.2D-02, -6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.419563 2 O s 80 -2.413481 5 H s
90 -2.258206 6 H s 28 -2.144351 1 C dyz
41 -2.096237 2 O py 12 1.949925 1 C py
42 1.597434 2 O pz 82 1.495524 5 H s
13 -1.487344 1 C pz 16 -1.173331 1 C py
Vector 48 Occ=0.000000D+00 E= 1.216121D+00
MO Center= -5.7D-01, -2.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.818840 1 C s 43 -3.104987 2 O s
14 2.879566 1 C s 11 2.005014 1 C px
12 2.004153 1 C py 40 1.631589 2 O px
13 -1.530471 1 C pz 81 -1.501610 5 H s
39 -1.336333 2 O s 27 -1.320821 1 C dyy
Vector 49 Occ=0.000000D+00 E= 1.277416D+00
MO Center= -3.0D-01, -1.2D-01, 9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.991847 1 C s 14 4.408739 1 C s
11 3.732951 1 C px 43 -3.550130 2 O s
39 -2.446206 2 O s 6 -2.291545 1 C s
27 -1.822999 1 C dyy 29 -1.824046 1 C dzz
80 1.436341 5 H s 44 1.392640 2 O px
Vector 50 Occ=0.000000D+00 E= 1.316372D+00
MO Center= -5.9D-01, 1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.416888 1 C dxz 13 1.304177 1 C pz
27 1.280352 1 C dyy 29 -1.283087 1 C dzz
88 -1.255187 5 H pz 25 -1.075990 1 C dxy
12 0.997273 1 C py 87 -0.957000 5 H py
67 -0.783676 3 H py 78 -0.750464 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.358095D+00
MO Center= -3.0D-01, -6.3D-02, 4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.657925 6 H s 28 2.491070 1 C dyz
25 -2.069322 1 C dxy 10 1.979575 1 C s
43 1.587587 2 O s 26 1.575423 1 C dxz
39 -1.485735 2 O s 90 1.293773 6 H s
41 1.199076 2 O py 45 -1.192232 2 O py
Vector 52 Occ=0.000000D+00 E= 1.425174D+00
MO Center= -3.0D-01, -1.8D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.921148 1 C s 80 2.782197 5 H s
39 2.517168 2 O s 6 -2.495633 1 C s
12 -2.324837 1 C py 27 -2.053470 1 C dyy
29 -1.999081 1 C dzz 13 1.758369 1 C pz
71 -1.761710 4 H s 61 -1.749606 3 H s
Vector 53 Occ=0.000000D+00 E= 1.447702D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.506664 3 H s 70 3.505378 4 H s
13 3.226014 1 C pz 12 2.449990 1 C py
61 -2.183590 3 H s 71 2.177735 4 H s
68 2.051518 3 H pz 26 -1.951233 1 C dxz
77 1.939405 4 H py 9 1.737929 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.476667D+00
MO Center= -2.7D-01, 2.5D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.915097 1 C s 6 -3.350726 1 C s
29 -3.021272 1 C dzz 28 -2.975927 1 C dyz
80 -2.756972 5 H s 39 2.666604 2 O s
24 -2.623687 1 C dxx 81 -2.259599 5 H s
27 -2.208229 1 C dyy 60 2.196450 3 H s
Vector 55 Occ=0.000000D+00 E= 1.517612D+00
MO Center= -2.6D-01, -1.2D-01, 9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.169707 1 C s 6 -8.905489 1 C s
27 -6.612039 1 C dyy 29 -6.419182 1 C dzz
24 -5.820006 1 C dxx 43 -4.449257 2 O s
80 3.262252 5 H s 60 2.622987 3 H s
70 2.623406 4 H s 91 1.759404 6 H s
Vector 56 Occ=0.000000D+00 E= 1.549904D+00
MO Center= -9.2D-01, -8.1D-02, 6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.174413 1 C s 6 3.504417 1 C s
60 -2.698997 3 H s 70 -2.694653 4 H s
11 -2.307234 1 C px 14 2.110768 1 C s
61 -2.092987 3 H s 71 -2.089930 4 H s
81 -1.970195 5 H s 80 -1.892593 5 H s
Vector 57 Occ=0.000000D+00 E= 1.847246D+00
MO Center= 6.4D-01, -5.0D-02, 3.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.977755 2 O dyy 58 -0.978687 2 O dzz
60 -0.954103 3 H s 70 0.954160 4 H s
27 -0.736584 1 C dyy 29 0.737589 1 C dzz
98 0.640674 6 H pz 13 0.618295 1 C pz
57 0.536507 2 O dyz 42 -0.511675 2 O pz
Vector 58 Occ=0.000000D+00 E= 1.979231D+00
MO Center= 3.9D-01, -3.4D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.145696 1 C dxy 39 1.871297 2 O s
26 -1.641630 1 C dxz 41 -1.462085 2 O py
90 -1.451978 6 H s 54 1.424247 2 O dxy
10 1.408485 1 C s 57 -1.224034 2 O dyz
42 1.116641 2 O pz 55 -1.089808 2 O dxz
Vector 59 Occ=0.000000D+00 E= 2.007100D+00
MO Center= 2.5D-01, 6.0D-02, -4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.489881 1 C dxz 25 1.903298 1 C dxy
55 1.721897 2 O dxz 54 1.316098 2 O dxy
42 -0.897076 2 O pz 41 -0.687381 2 O py
60 0.629467 3 H s 70 -0.629680 4 H s
77 -0.540832 4 H py 68 -0.524542 3 H pz
Vector 60 Occ=0.000000D+00 E= 2.184768D+00
MO Center= 4.0D-01, -5.6D-02, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.168441 2 O s 40 -2.731964 2 O px
6 -1.816956 1 C s 11 -1.780695 1 C px
24 -1.713698 1 C dxx 14 -1.499310 1 C s
10 -1.451463 1 C s 58 -1.300439 2 O dzz
56 -1.210490 2 O dyy 35 -1.190113 2 O s
Vector 61 Occ=0.000000D+00 E= 2.274135D+00
MO Center= 6.4D-01, -4.3D-02, 3.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -7.501175 6 H s 39 7.339671 2 O s
41 -3.142856 2 O py 42 2.397528 2 O pz
97 -2.291899 6 H py 57 -2.173912 2 O dyz
98 1.748447 6 H pz 10 1.671432 1 C s
43 -1.647735 2 O s 6 -1.593847 1 C s
Vector 62 Occ=0.000000D+00 E= 2.585552D+00
MO Center= -9.0D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.625617 3 H s 70 -2.630168 4 H s
13 -1.239431 1 C pz 59 -1.112940 3 H s
69 1.114482 4 H s 12 -0.948434 1 C py
68 -0.854689 3 H pz 77 -0.816928 4 H py
9 -0.699733 1 C pz 17 0.645604 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.593230D+00
MO Center= 1.9D-01, -1.7D-02, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.290526 5 H s 39 1.586071 2 O s
14 1.417366 1 C s 40 1.317496 2 O px
10 1.295687 1 C s 53 -1.180352 2 O dxx
57 -0.993316 2 O dyz 11 0.936567 1 C px
41 -0.914580 2 O py 12 -0.876551 1 C py
Vector 64 Occ=0.000000D+00 E= 2.772250D+00
MO Center= -2.4D-01, 2.4D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.686850 5 H s 90 -2.480999 6 H s
10 -1.811208 1 C s 14 -1.531969 1 C s
43 1.539475 2 O s 6 -1.288052 1 C s
12 -1.273231 1 C py 79 -1.249088 5 H s
87 -1.043894 5 H py 53 1.010096 2 O dxx
Vector 65 Occ=0.000000D+00 E= 2.994325D+00
MO Center= -8.3D-01, -2.1D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.758354 3 H s 70 -4.758297 4 H s
6 4.562269 1 C s 14 -3.926099 1 C s
39 -3.291445 2 O s 80 -2.948971 5 H s
24 2.517058 1 C dxx 29 2.415191 1 C dzz
27 2.366155 1 C dyy 43 1.662198 2 O s
Vector 66 Occ=0.000000D+00 E= 3.118294D+00
MO Center= 9.5D-02, 1.4D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.752591 2 O s 43 -3.815645 2 O s
80 2.950115 5 H s 14 2.479477 1 C s
56 -1.852772 2 O dyy 58 -1.754350 2 O dzz
6 -1.700797 1 C s 10 1.700681 1 C s
53 -1.431630 2 O dxx 91 1.384617 6 H s
Vector 67 Occ=0.000000D+00 E= 3.168019D+00
MO Center= -7.7D-01, -1.1D-01, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.938819 3 H s 70 -1.937912 4 H s
13 -1.105367 1 C pz 26 0.896032 1 C dxz
12 -0.843087 1 C py 27 0.729224 1 C dyy
29 -0.729613 1 C dzz 20 -0.698549 1 C dxz
25 0.683631 1 C dxy 9 -0.652329 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.230400D+00
MO Center= -4.0D-01, 7.3D-02, -5.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.557152 2 O s 10 1.803817 1 C s
43 -1.752321 2 O s 90 -1.293585 6 H s
28 -1.241896 1 C dyz 14 1.155425 1 C s
6 -1.065010 1 C s 60 0.922102 3 H s
70 0.921285 4 H s 29 -0.826671 1 C dzz
Vector 69 Occ=0.000000D+00 E= 3.305202D+00
MO Center= -6.9D-01, -2.2D-03, 1.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.323326 1 C dxz 20 -1.092594 1 C dxz
25 1.008865 1 C dxy 19 -0.832839 1 C dxy
27 -0.680754 1 C dyy 29 0.680979 1 C dzz
21 0.499481 1 C dyy 23 -0.499446 1 C dzz
28 -0.372741 1 C dyz 42 -0.354498 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387821D+00
MO Center= -5.8D-01, 3.3D-02, -2.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.878175 2 O s 28 -1.695644 1 C dyz
90 -1.358744 6 H s 25 1.240206 1 C dxy
22 1.081102 1 C dyz 19 -0.989963 1 C dxy
26 -0.945250 1 C dxz 80 -0.916979 5 H s
41 -0.878419 2 O py 20 0.754617 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.450686D+00
MO Center= -5.4D-01, 6.9D-03, -5.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.486149 2 O s 10 -3.055732 1 C s
11 -2.513380 1 C px 7 -2.240311 1 C px
6 2.219746 1 C s 29 1.873502 1 C dzz
60 -1.856474 3 H s 70 -1.856530 4 H s
27 1.815415 1 C dyy 80 -1.767704 5 H s
Vector 72 Occ=0.000000D+00 E= 3.579619D+00
MO Center= -5.4D-01, -1.0D-02, 7.8D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.065230 5 H s 8 -2.597802 1 C py
28 2.092032 1 C dyz 60 -2.007888 3 H s
70 -2.000509 4 H s 9 1.986843 1 C pz
12 -1.627310 1 C py 13 1.244856 1 C pz
25 1.209582 1 C dxy 87 -1.103913 5 H py
Vector 73 Occ=0.000000D+00 E= 3.584184D+00
MO Center= -7.0D-01, -2.9D-02, 2.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.282645 3 H s 70 -3.287672 4 H s
9 -2.830716 1 C pz 8 -2.163964 1 C py
13 -2.017393 1 C pz 12 -1.541975 1 C py
68 -1.478595 3 H pz 77 -1.424285 4 H py
26 1.349424 1 C dxz 5 1.115733 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.655222D+00
MO Center= -2.9D-01, 4.5D-02, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.391748 1 C px 39 -1.927183 2 O s
80 1.893155 5 H s 40 1.675980 2 O px
53 -1.029654 2 O dxx 11 1.019150 1 C px
90 0.927416 6 H s 3 -0.875624 1 C px
87 -0.860284 5 H py 14 -0.800420 1 C s
Vector 75 Occ=0.000000D+00 E= 3.811739D+00
MO Center= -5.7D-01, -1.2D-02, 9.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -0.585209 5 H pz 64 0.580164 3 H py
75 0.531632 4 H pz 95 -0.467833 6 H pz
67 -0.465161 3 H py 84 -0.446458 5 H py
78 -0.436849 4 H pz 88 0.375972 5 H pz
94 -0.356871 6 H py 60 0.294085 3 H s
Vector 76 Occ=0.000000D+00 E= 3.837389D+00
MO Center= 3.9D-01, -4.9D-01, 3.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.824845 6 H pz 94 0.628894 6 H py
60 -0.522681 3 H s 70 0.522161 4 H s
98 -0.485634 6 H pz 64 0.458003 3 H py
75 0.439701 4 H pz 27 -0.428974 1 C dyy
29 0.428751 1 C dzz 13 0.393272 1 C pz
Vector 77 Occ=0.000000D+00 E= 3.937710D+00
MO Center= -3.8D-01, 9.7D-02, -7.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.013452 1 C py 86 -0.830391 5 H px
25 0.826198 1 C dxy 13 -0.772554 1 C pz
83 0.763701 5 H px 43 -0.731651 2 O s
28 -0.692197 1 C dyz 26 -0.628179 1 C dxz
80 -0.592518 5 H s 93 0.570218 6 H px
Vector 78 Occ=0.000000D+00 E= 3.957991D+00
MO Center= -9.1D-01, -3.0D-01, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.747587 3 H px 73 -0.746797 4 H px
26 0.697149 1 C dxz 9 -0.597267 1 C pz
25 0.529332 1 C dxy 60 0.522842 3 H s
70 -0.524256 4 H s 20 -0.481997 1 C dxz
66 -0.484169 3 H px 68 -0.481179 3 H pz
Vector 79 Occ=0.000000D+00 E= 4.099064D+00
MO Center= -1.3D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.304974 5 H s 28 1.224509 1 C dyz
39 -1.153518 2 O s 8 -0.986932 1 C py
10 0.933271 1 C s 93 -0.817232 6 H px
9 0.753499 1 C pz 11 0.645321 1 C px
90 0.642852 6 H s 91 -0.552718 6 H s
Vector 80 Occ=0.000000D+00 E= 4.114847D+00
MO Center= -9.3D-01, 3.4D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.746915 5 H pz 88 -0.724525 5 H pz
13 0.595701 1 C pz 84 0.570201 5 H py
87 -0.554014 5 H py 27 0.535220 1 C dyy
29 -0.535674 1 C dzz 20 0.473470 1 C dxz
78 -0.469778 4 H pz 67 -0.463803 3 H py
Vector 81 Occ=0.000000D+00 E= 4.121403D+00
MO Center= -4.9D-01, -3.0D-01, 2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.063121 1 C py 13 -0.806886 1 C pz
80 -0.745923 5 H s 75 -0.640066 4 H pz
64 0.631737 3 H py 67 -0.627280 3 H py
78 0.625076 4 H pz 93 0.612704 6 H px
19 0.526170 1 C dxy 43 -0.480107 2 O s
Vector 82 Occ=0.000000D+00 E= 4.152772D+00
MO Center= -7.9D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.445427 1 C px 10 1.427488 1 C s
14 0.827957 1 C s 28 -0.808816 1 C dyz
63 0.685551 3 H px 73 0.685028 4 H px
7 -0.644266 1 C px 66 -0.641227 3 H px
76 -0.640601 4 H px 86 -0.613584 5 H px
Vector 83 Occ=0.000000D+00 E= 4.268847D+00
MO Center= 6.0D-01, -2.4D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.567102 6 H s 39 -1.375940 2 O s
57 -0.866114 2 O dyz 94 -0.859049 6 H py
6 0.793272 1 C s 60 -0.771760 3 H s
70 -0.771762 4 H s 90 -0.752333 6 H s
95 0.655240 6 H pz 28 0.644827 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.417164D+00
MO Center= -6.9D-01, 4.0D-02, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.734152 1 C s 6 1.191692 1 C s
39 -1.124208 2 O s 40 1.066188 2 O px
29 1.034814 1 C dzz 27 1.003985 1 C dyy
81 -1.007389 5 H s 61 -0.812283 3 H s
71 -0.812360 4 H s 24 0.787130 1 C dxx
Vector 85 Occ=0.000000D+00 E= 5.048313D+00
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.124153 1 C pz 8 0.858813 1 C py
65 0.837947 3 H pz 60 -0.808540 3 H s
70 0.809343 4 H s 20 -0.773952 1 C dxz
74 0.776092 4 H py 19 -0.591088 1 C dxy
21 -0.576184 1 C dyy 23 0.576198 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.071196D+00
MO Center= 7.5D-01, 4.2D-02, -3.2D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.236881 2 O pz 34 -1.008941 2 O pz
37 0.943449 2 O py 42 -0.834474 2 O pz
33 -0.769596 2 O py 41 -0.636580 2 O py
62 0.395497 3 H s 72 -0.395490 4 H s
17 -0.342616 1 C pz 13 0.337714 1 C pz
Vector 87 Occ=0.000000D+00 E= 5.087758D+00
MO Center= -8.4D-01, 2.8D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.225087 1 C py 22 -1.191932 1 C dyz
80 -1.144262 5 H s 9 -0.935606 1 C pz
84 0.792238 5 H py 19 -0.697618 1 C dxy
85 -0.604262 5 H pz 81 0.547343 5 H s
60 0.535898 3 H s 20 0.532926 1 C dxz
Vector 88 Occ=0.000000D+00 E= 5.553550D+00
MO Center= 4.7D-01, -4.2D-03, 3.2D-03, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.333016 1 C s 36 -1.224905 2 O px
7 -1.168865 1 C px 32 0.916293 2 O px
37 -0.895088 2 O py 90 -0.790618 6 H s
38 0.682753 2 O pz 24 -0.663549 1 C dxx
53 0.666125 2 O dxx 33 0.596042 2 O py
Vector 89 Occ=0.000000D+00 E= 6.030943D+00
MO Center= 7.0D-01, -8.3D-02, 6.3D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.699483 6 H s 37 1.300900 2 O py
36 -1.147642 2 O px 57 1.133765 2 O dyz
38 -0.992311 2 O pz 33 -0.760394 2 O py
32 0.737353 2 O px 54 0.719341 2 O dxy
56 -0.692543 2 O dyy 94 0.676565 6 H py
Vector 90 Occ=0.000000D+00 E= 6.948374D+00
MO Center= 7.5D-01, 4.9D-02, -3.7D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.943159 2 O dyy 52 -0.943218 2 O dzz
56 -0.574149 2 O dyy 58 0.574230 2 O dzz
51 0.516835 2 O dyz 57 -0.314635 2 O dyz
49 -0.301479 2 O dxz 60 0.273335 3 H s
70 -0.273334 4 H s 27 0.248491 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.035418D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.567107 2 O dxz 48 1.194947 2 O dxy
55 -1.050701 2 O dxz 54 -0.801160 2 O dxy
26 -0.516075 1 C dxz 25 -0.393485 1 C dxy
13 -0.383665 1 C pz 42 0.340220 2 O pz
12 -0.292663 1 C py 60 0.265938 3 H s
Vector 92 Occ=0.000000D+00 E= 7.092504D+00
MO Center= 7.4D-01, 4.3D-02, -3.3D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.719267 2 O s 51 1.297774 2 O dyz
48 -1.186660 2 O dxy 90 -1.042478 6 H s
49 0.904652 2 O dxz 54 0.872384 2 O dxy
57 -0.874305 2 O dyz 41 -0.790275 2 O py
55 -0.665097 2 O dxz 10 0.612553 1 C s
Vector 93 Occ=0.000000D+00 E= 7.273027D+00
MO Center= 7.5D-01, 3.8D-02, -2.9D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.190886 2 O s 6 -1.465175 1 C s
40 -1.069262 2 O px 24 -0.986161 1 C dxx
47 -0.942451 2 O dxx 51 0.810027 2 O dyz
90 -0.813234 6 H s 58 -0.764266 2 O dzz
48 0.759443 2 O dxy 7 -0.721795 1 C px
Vector 94 Occ=0.000000D+00 E= 7.508349D+00
MO Center= 7.7D-01, 4.8D-02, -3.6D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.909355 6 H s 40 -1.275904 2 O px
51 -1.223398 2 O dyz 57 1.120203 2 O dyz
41 0.976843 2 O py 6 -0.866030 1 C s
39 -0.821559 2 O s 48 -0.798745 2 O dxy
53 0.767632 2 O dxx 54 0.750936 2 O dxy
Vector 95 Occ=0.000000D+00 E= 8.841019D+00
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.290137 1 C s 6 6.064227 1 C s
18 -3.205853 1 C dxx 21 -3.212841 1 C dyy
23 -3.213415 1 C dzz 27 -2.861367 1 C dyy
29 -2.866168 1 C dzz 24 -2.799702 1 C dxx
2 -1.825427 1 C s 43 -1.182212 2 O s
Vector 96 Occ=0.000000D+00 E= 1.766430D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.963691 2 O s 39 5.110419 2 O s
47 -3.303860 2 O dxx 50 -3.306682 2 O dyy
52 -3.313542 2 O dzz 53 -2.587449 2 O dxx
56 -2.539600 2 O dyy 58 -2.541944 2 O dzz
43 -2.224098 2 O s 31 -1.992820 2 O s
Vector 97 Occ=0.000000D+00 E= 3.522233D+01
MO Center= -6.7D-01, 2.7D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.746532 1 C s 6 5.338176 1 C s
2 -4.513724 1 C s 27 -3.007998 1 C dyy
29 -3.005531 1 C dzz 24 -2.926322 1 C dxx
21 -2.754987 1 C dyy 23 -2.756285 1 C dzz
18 -2.731886 1 C dxx 1 2.541717 1 C s
Vector 98 Occ=0.000000D+00 E= 6.675488D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.470001 2 O s 39 4.909174 2 O s
31 -4.297654 2 O s 30 2.704560 2 O s
43 -2.350628 2 O s 52 -2.307905 2 O dzz
47 -2.295614 2 O dxx 50 -2.303271 2 O dyy
53 -2.303875 2 O dxx 56 -2.239476 2 O dyy
center of mass
--------------
x = 0.11978922 y = 0.03215440 z = -0.02452879
moments of inertia (a.u.)
------------------
14.072463579330 1.552902619664 -1.184045265697
1.552902619664 73.048449749592 1.275778527311
-1.184045265697 1.275778527311 73.747684288640
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.471920 -0.235433 -0.235433 -0.001053
1 0 1 0 -0.587051 -0.293449 -0.293449 -0.000153
1 0 0 1 0.448930 0.224398 0.224398 0.000134
2 2 0 0 -9.845963 -25.548668 -25.548668 41.251372
2 1 1 0 -1.459594 0.323925 0.323925 -2.107443
2 1 0 1 1.108279 -0.249512 -0.249512 1.607302
2 0 2 0 -9.276128 -8.277399 -8.277399 7.278669
2 0 1 1 -0.774177 0.226837 0.226837 -1.227852
2 0 0 2 -9.702140 -8.153915 -8.153915 6.605690
Task times cpu: 5.7s wall: 6.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-153869.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.436407167279829
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-153869.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.181696517353873
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4847 4847 1.57e+05 2.56e+04 1.15e+04 0 0 9714
number of processes/call 1.14e+13 3.15e+12 2.18e+13 0.00e+00 0.00e+00
bytes total: 5.00e+08 5.44e+07 1.56e+08 0.00e+00 0.00e+00 7.77e+04
bytes remote: 4.48e+08 3.82e+07 1.43e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 242208 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 80104 33041800
maximum total K-bytes 81 33042
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: 180.4s wall: 219.3s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.