Results from an EMSL Arrows Calculation
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=67063
bylaska@archive.emsl.pnl.gov:chemdb2/15/36/tifany-134790.out00-350027-2021-11-21-10:57:13
argument 1 = /people/bylaska/Work/SNWC/tifany-134790-perm/tifany-134790.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134790-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134790-perm
######################### START NWCHEM INPUT DECK - NWJOB 679098 ########################
#
# queue_nwchem_JobId: 6199db2d009c55d72744ad48
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134790.nw
#nwchem_output tifany-134790.out00
#nwchem_done tifany-134790.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134790-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134790 ########################
#
# NWChemJobId: 6199babd2169b9e9adf61844
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 19:19:19 2021
# - adding tag osmiles:[C]=O:osmiles to input deck.
#
# - pubchem_synonyms = ['formaldehyde', 'formalin', 'methanal', 'Paraformaldehyde', '50-00-0', 'formol', 'Methylene oxide', 'Oxomethane', 'Paraform', 'Formic aldehyde', 'Oxymethylene', 'Methyl aldehyde', 'Fannoform', 'Formalith', 'Formaldehyde solution',
#
# - queue_number = 134790
# - mformula = C1O1
# - name = [C]=O
# - smiles = [C]=O
# - csmiles = [C]=O
# - InChI = InChI=1S/CO/c1-2
# - InChIKey = UGFAIRIUMAVXCW-UHFFFAOYSA-N
# - pubchem_cid = 712
# - pubchem_smiles = C=O
# - pubchem_iupac = formaldehyde
# - pubchem_synonym0 = formaldehyde
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = blyp
# - basis = Def2-TZVPD
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = blyp
# - basis_property = Def2-TZVPD
# - 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 ..
#
#
# ____________________________________________
#
#
#
#
#
title "swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1"
#
#vtag= osmiles:[C]=O:osmiles
echo
start dft-blyp-134790
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.654041 0.000000 0.000000
O 0.483041 0.000000 0.000000
end
basis "ao basis" cartesian print
C library Def2-TZVPD
O library Def2-TZVPD
end
dft
direct
noio
grid nodisk
mult 1
xc becke88 lyp
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
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-blyp-134790.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
7
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-blyp-134790.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
8
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 134790 ########################
# queue_name: nwchem :queue_name
# label:tifany-134790.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134790 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134790:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 679098 ########################
================================================================================
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 = node285.local
program = /scratch/nwchem
date = Sat Nov 20 23:20:39 2021
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-134790-perm/tifany-134790.nw
prefix = dft-blyp-134790.
data base = /people/bylaska/Work/SNWC/tifany-134790-perm/dft-blyp-134790.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-134790-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134790-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 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 -0.64976114 0.00000000 0.00000000
2 O 8.0000 0.48732086 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
O 15.994910
Effective nuclear repulsion energy (a.u.) 22.3383256018
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 1.13708
XYZ format geometry
-------------------
2
geometry
C -0.64976114 0.00000000 0.00000000
O 0.48732086 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.14877 | 1.13708
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.35753497E+04 0.000222
1 S 2.03523337E+03 0.001723
1 S 4.63225624E+02 0.008926
1 S 1.31200196E+02 0.035728
1 S 4.28530159E+01 0.110763
1 S 1.55841858E+01 0.242956
2 S 6.20671385E+00 0.414403
2 S 2.57648965E+00 0.237450
3 S 5.76963394E-01 1.000000
4 S 2.29728314E-01 1.000000
5 S 9.51644400E-02 1.000000
6 S 4.84754014E-02 1.000000
7 P 3.46972322E+01 0.005333
7 P 7.95826228E+00 0.035864
7 P 2.37808269E+00 0.142159
7 P 8.14332082E-01 0.342705
8 P 2.88875473E-01 0.464458
9 P 1.00568237E-01 0.249558
10 D 1.09700000E+00 1.000000
11 D 3.18000000E-01 1.000000
12 D 9.09853364E-02 1.000000
13 F 7.61000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.70323826E+04 0.000217
1 S 4.05238714E+03 0.001684
1 S 9.22327227E+02 0.008740
1 S 2.61240710E+02 0.035240
1 S 8.53546414E+01 0.111535
1 S 3.10350352E+01 0.255890
2 S 1.22608607E+01 0.397687
2 S 4.99870760E+00 0.246278
3 S 1.17031082E+00 1.000000
4 S 4.64747410E-01 1.000000
5 S 1.85045364E-01 1.000000
6 S 7.02880263E-02 1.000000
7 P 6.32749548E+01 0.006069
7 P 1.46270494E+01 0.041913
7 P 4.45012235E+00 0.161538
7 P 1.52757996E+00 0.357070
8 P 5.29351179E-01 0.447942
9 P 1.74784213E-01 0.244461
10 P 5.11127457E-02 1.000000
11 D 2.31400000E+00 1.000000
12 D 6.45000000E-01 1.000000
13 D 1.46964774E-01 1.000000
14 F 1.42800000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 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
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 -0.64976114 0.00000000 0.00000000
2 O 8.0000 0.48732086 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
O 15.994910
Effective nuclear repulsion energy (a.u.) 22.3383256018
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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: -112.45575999
Non-variational initial energy
------------------------------
Total energy = -112.861141
1-e energy = -197.366351
2-e energy = 62.166884
HOMO = -0.390244
LUMO = 0.023611
Time after variat. SCF: 3.9
Time prior to 1st pass: 3.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256288
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -113.2867238655 -1.36D+02 1.20D-02 9.86D-01 4.4
d= 0,ls=0.0,diis 2 -112.8288207486 4.58D-01 8.77D-03 5.54D+00 4.7
d= 0,ls=0.0,diis 3 -113.3331988137 -5.04D-01 1.63D-03 2.24D-01 5.1
d= 0,ls=0.0,diis 4 -113.3499693156 -1.68D-02 7.46D-04 1.01D-02 5.5
d= 0,ls=0.0,diis 5 -113.3510788434 -1.11D-03 1.50D-04 2.07D-04 5.9
Resetting Diis
d= 0,ls=0.0,diis 6 -113.3511028466 -2.40D-05 2.15D-05 1.00D-05 6.3
d= 0,ls=0.0,diis 7 -113.3511038426 -9.96D-07 3.34D-06 1.07D-08 6.7
Total DFT energy = -113.351103842553
One electron energy = -198.024089800442
Coulomb energy = 76.205427466142
Exchange-Corr. energy = -13.870767110088
Nuclear repulsion energy = 22.338325601835
Numeric. integr. density = 13.999999998297
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888596D+01
MO Center= 4.9D-01, 1.3D-18, -4.3D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631813 2 O s 44 0.436190 2 O s
47 -0.105426 2 O s 46 0.098349 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002988D+01
MO Center= -6.5D-01, -3.9D-17, 1.7D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598369 1 C s 1 0.468202 1 C s
3 0.101580 1 C s 4 -0.091073 1 C s
Vector 3 Occ=2.000000D+00 E=-1.065883D+00
MO Center= 1.6D-01, -1.0D-15, 8.4D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.333972 2 O s 47 0.331517 2 O s
3 0.217015 1 C s 45 -0.215181 2 O s
7 0.173088 1 C px 50 -0.143622 2 O px
2 -0.114169 1 C s 44 -0.093863 2 O s
10 0.088796 1 C px 4 0.083849 1 C s
Vector 4 Occ=2.000000D+00 E=-5.143882D-01
MO Center= 4.8D-01, 3.9D-16, 6.9D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369673 2 O px 3 -0.281004 1 C s
47 0.273228 2 O s 48 0.264111 2 O s
4 -0.246524 1 C s 53 0.230524 2 O px
46 0.218250 2 O s 2 0.139911 1 C s
45 -0.126461 2 O s 7 -0.094611 1 C px
Vector 5 Occ=2.000000D+00 E=-4.278379D-01
MO Center= 1.8D-01, 9.9D-16, 2.4D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.393637 2 O pz 55 0.311549 2 O pz
9 0.230038 1 C pz 58 0.170563 2 O pz
12 0.160872 1 C pz 51 0.145629 2 O py
54 0.115260 2 O py 8 0.085105 1 C py
57 0.063101 2 O py 11 0.059516 1 C py
Vector 6 Occ=2.000000D+00 E=-4.278379D-01
MO Center= 1.8D-01, -1.3D-15, 4.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.393637 2 O py 54 0.311549 2 O py
8 0.230038 1 C py 57 0.170563 2 O py
11 0.160872 1 C py 52 -0.145629 2 O pz
55 -0.115260 2 O pz 9 -0.085105 1 C pz
58 -0.063101 2 O pz 12 -0.059516 1 C pz
Vector 7 Occ=2.000000D+00 E=-3.315180D-01
MO Center= -8.6D-01, 2.3D-16, -2.3D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.340096 1 C px 4 -0.300149 1 C s
3 -0.258565 1 C s 10 0.245910 1 C px
5 -0.235263 1 C s 50 -0.219314 2 O px
2 0.144213 1 C s 53 -0.115350 2 O px
13 0.088953 1 C px 56 -0.081820 2 O px
Vector 8 Occ=0.000000D+00 E=-7.390661D-02
MO Center= -4.7D-01, 4.1D-16, -6.7D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.397286 1 C pz 12 0.356563 1 C pz
15 0.333854 1 C pz 52 -0.294937 2 O pz
55 -0.268336 2 O pz 58 -0.220704 2 O pz
30 -0.153833 1 C dxz 8 0.108587 1 C py
11 0.097456 1 C py 14 0.091249 1 C py
Vector 9 Occ=0.000000D+00 E=-7.390661D-02
MO Center= -4.7D-01, 6.9D-16, -7.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.397286 1 C py 11 0.356563 1 C py
14 0.333854 1 C py 51 -0.294937 2 O py
54 -0.268336 2 O py 57 -0.220704 2 O py
29 -0.153833 1 C dxy 9 -0.108587 1 C pz
12 -0.097456 1 C pz 15 -0.091249 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.049983D-02
MO Center= -4.6D-02, -1.0D-14, 3.1D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.933355 1 C s 49 -1.457648 2 O s
28 -0.970478 1 C dxx 31 -0.857105 1 C dyy
33 -0.857105 1 C dzz 48 -0.848646 2 O s
59 0.650957 2 O px 56 0.593019 2 O px
4 0.473903 1 C s 10 0.460284 1 C px
Vector 11 Occ=0.000000D+00 E= 4.997455D-02
MO Center= 3.3D-01, -2.9D-15, 2.8D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.046798 1 C s 5 2.976082 1 C s
48 -1.535938 2 O s 59 1.526849 2 O px
31 0.851008 1 C dyy 33 0.851008 1 C dzz
28 0.760344 1 C dxx 74 -0.762124 2 O dxx
13 0.696435 1 C px 56 0.591519 2 O px
Vector 12 Occ=0.000000D+00 E= 5.653657D-02
MO Center= 6.4D-01, 1.7D-14, -6.5D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.380510 2 O py 14 -0.733532 1 C py
61 -0.648595 2 O pz 29 -0.559561 1 C dxy
15 0.344630 1 C pz 75 -0.320417 2 O dxy
57 0.268061 2 O py 30 0.262894 1 C dxz
76 0.150539 2 O dxz 11 -0.136447 1 C py
Vector 13 Occ=0.000000D+00 E= 5.653657D-02
MO Center= 6.4D-01, -9.5D-15, -2.7D-14, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.380510 2 O pz 15 -0.733532 1 C pz
60 0.648595 2 O py 30 -0.559561 1 C dxz
14 -0.344630 1 C py 76 -0.320417 2 O dxz
58 0.268061 2 O pz 29 -0.262894 1 C dxy
75 -0.150539 2 O dxy 12 -0.136447 1 C pz
Vector 14 Occ=0.000000D+00 E= 1.014592D-01
MO Center= 1.6D-01, -1.4D-15, -2.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.052669 2 O s 5 -4.318693 1 C s
6 -3.392109 1 C s 59 -3.111283 2 O px
13 -1.737454 1 C px 28 -1.152128 1 C dxx
56 -0.826102 2 O px 77 -0.777699 2 O dyy
79 -0.777699 2 O dzz 4 -0.708944 1 C s
Vector 15 Occ=0.000000D+00 E= 1.773227D-01
MO Center= -6.3D-01, 2.2D-15, 3.0D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.724020 1 C dyz 72 0.053853 2 O dyz
20 0.050857 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.773229D-01
MO Center= -6.3D-01, 3.1D-15, 4.4D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.862010 1 C dyy 33 -0.862010 1 C dzz
71 0.026926 2 O dyy 73 -0.026926 2 O dzz
19 0.025428 1 C dyy 21 -0.025428 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.058788D-01
MO Center= -1.4D+00, -3.0D-16, -1.4D-14, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.756456 1 C s 28 -4.383594 1 C dxx
31 -3.204899 1 C dyy 33 -3.204899 1 C dzz
5 -2.852710 1 C s 4 1.673452 1 C s
13 -1.176309 1 C px 56 1.172569 2 O px
3 -0.945976 1 C s 25 -0.904992 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.156081D-01
MO Center= -1.4D+00, -3.2D-14, -5.0D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.178217 1 C dxy 57 -0.772505 2 O py
11 0.666231 1 C py 75 0.295060 2 O dxy
30 0.226182 1 C dxz 51 -0.167075 2 O py
8 0.165330 1 C py 35 -0.131234 1 C fxxy
40 -0.094320 1 C fyyy 42 -0.094320 1 C fyzz
Vector 19 Occ=0.000000D+00 E= 2.156081D-01
MO Center= -1.4D+00, 1.6D-15, -1.0D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.178217 1 C dxz 58 -0.772505 2 O pz
12 0.666231 1 C pz 76 0.295060 2 O dxz
29 -0.226182 1 C dxy 52 -0.167075 2 O pz
9 0.165330 1 C pz 36 -0.131234 1 C fxxz
41 -0.094320 1 C fyyz 43 -0.094320 1 C fzzz
Vector 20 Occ=0.000000D+00 E= 2.432027D-01
MO Center= -2.1D-02, 8.9D-15, 2.7D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.559998 2 O s 48 -6.291738 2 O s
59 -3.394594 2 O px 31 -2.780519 1 C dyy
33 -2.780519 1 C dzz 13 2.700157 1 C px
77 -2.257519 2 O dyy 79 -2.257519 2 O dzz
74 -1.564196 2 O dxx 5 1.171644 1 C s
Vector 21 Occ=0.000000D+00 E= 2.962982D-01
MO Center= 1.6D-01, -3.5D-15, 5.8D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.347588 1 C py 29 2.162943 1 C dxy
60 -1.838793 2 O py 75 1.143612 2 O dxy
57 -1.128926 2 O py 11 -0.644091 1 C py
15 0.478992 1 C pz 30 0.309486 1 C dxz
61 -0.263105 2 O pz 8 -0.218252 1 C py
Vector 22 Occ=0.000000D+00 E= 2.962982D-01
MO Center= 1.6D-01, -2.4D-15, 1.5D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.347588 1 C pz 30 2.162943 1 C dxz
61 -1.838793 2 O pz 76 1.143612 2 O dxz
58 -1.128926 2 O pz 12 -0.644091 1 C pz
14 -0.478992 1 C py 29 -0.309486 1 C dxy
60 0.263105 2 O py 9 -0.218252 1 C pz
Vector 23 Occ=0.000000D+00 E= 3.101947D-01
MO Center= 1.2D+00, 2.6D-14, 4.7D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.368048 1 C s 48 -13.744258 2 O s
13 9.419181 1 C px 56 4.538170 2 O px
74 -4.528533 2 O dxx 49 -4.253278 2 O s
28 2.803991 1 C dxx 77 -2.657300 2 O dyy
79 -2.657300 2 O dzz 4 2.528269 1 C s
Vector 24 Occ=0.000000D+00 E= 3.508860D-01
MO Center= -6.4D-01, -6.6D-15, -6.3D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.281581 2 O s 5 -6.353352 1 C s
13 -5.164640 1 C px 6 -4.269555 1 C s
74 -2.000519 2 O dxx 59 -1.889546 2 O px
28 -1.754114 1 C dxx 48 1.574781 2 O s
77 -1.282912 2 O dyy 79 -1.282912 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.177799D-01
MO Center= 2.0D-01, -1.2D-14, 1.3D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406136 2 O dyz 32 -1.714324 1 C dyz
66 0.036258 2 O dyz 38 0.031922 1 C fxyz
Vector 26 Occ=0.000000D+00 E= 4.177800D-01
MO Center= 2.0D-01, 1.1D-14, 1.0D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203068 2 O dyy 79 -1.203068 2 O dzz
31 -0.857162 1 C dyy 33 0.857162 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.306523D-01
MO Center= 9.7D-01, -7.8D-15, -1.7D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.703982 2 O dxy 11 1.052328 1 C py
14 0.646362 1 C py 60 -0.624274 2 O py
29 -0.401777 1 C dxy 54 -0.340444 2 O py
76 -0.275945 2 O dxz 23 0.172729 1 C dxy
40 -0.161155 1 C fyyy 42 -0.161155 1 C fyzz
Vector 28 Occ=0.000000D+00 E= 4.306523D-01
MO Center= 9.7D-01, 1.1D-14, -9.9D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.703982 2 O dxz 12 1.052328 1 C pz
15 0.646362 1 C pz 61 -0.624274 2 O pz
30 -0.401777 1 C dxz 55 -0.340444 2 O pz
75 0.275945 2 O dxy 24 0.172729 1 C dxz
41 -0.161155 1 C fyyz 43 -0.161155 1 C fzzz
Vector 29 Occ=0.000000D+00 E= 5.148728D-01
MO Center= 1.5D-01, -1.7D-14, 1.9D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.300562 1 C s 48 -11.079677 2 O s
49 10.627582 2 O s 13 8.791067 1 C px
77 -5.890634 2 O dyy 79 -5.890634 2 O dzz
6 -4.490754 1 C s 28 4.011435 1 C dxx
74 -2.741128 2 O dxx 4 -2.483615 1 C s
Vector 30 Occ=0.000000D+00 E= 5.997555D-01
MO Center= -1.2D+00, 2.6D-15, -2.1D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.178821 1 C s 49 7.025188 2 O s
28 -6.074541 1 C dxx 31 -5.615455 1 C dyy
33 -5.615455 1 C dzz 5 3.395289 1 C s
13 -2.917794 1 C px 3 -2.865588 1 C s
22 -2.056857 1 C dxx 25 -1.994001 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.816074D-01
MO Center= 1.5D-01, -1.1D-14, 3.5D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.545409 1 C s 13 8.222259 1 C px
48 -4.208493 2 O s 4 -4.007459 1 C s
56 -3.495173 2 O px 77 -2.974078 2 O dyy
79 -2.974078 2 O dzz 10 -2.779828 1 C px
3 -2.177086 1 C s 28 1.967822 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.443842D-01
MO Center= -3.2D-02, -9.2D-15, 2.3D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.170250 2 O pz 15 -3.277242 1 C pz
30 -2.871908 1 C dxz 76 -2.721103 2 O dxz
55 -1.248909 2 O pz 12 -1.018093 1 C pz
61 0.958361 2 O pz 52 -0.252959 2 O pz
57 -0.217932 2 O py 87 0.184129 2 O fyyz
Vector 33 Occ=0.000000D+00 E= 7.443842D-01
MO Center= -3.2D-02, -5.7D-15, 1.1D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.170250 2 O py 14 -3.277242 1 C py
29 -2.871908 1 C dxy 75 -2.721103 2 O dxy
54 -1.248909 2 O py 11 -1.018093 1 C py
60 0.958361 2 O py 51 -0.252959 2 O py
58 0.217932 2 O pz 86 0.184129 2 O fyyy
Vector 34 Occ=0.000000D+00 E= 7.905423D-01
MO Center= -5.0D-01, -1.3D-15, 1.1D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038817 1 C dyz 32 -0.705719 1 C dyz
78 -0.580718 2 O dyz 72 0.105286 2 O dyz
38 0.065466 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.905424D-01
MO Center= -5.0D-01, 2.8D-15, 2.5D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019408 1 C dyy 27 -1.019408 1 C dzz
31 -0.352861 1 C dyy 33 0.352861 1 C dzz
77 -0.290359 2 O dyy 79 0.290359 2 O dzz
71 0.052643 2 O dyy 73 -0.052643 2 O dzz
37 0.032733 1 C fxyy 39 -0.032733 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.072244D-01
MO Center= 8.4D-01, 7.1D-14, -2.4D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.806303 1 C s 48 -21.127128 2 O s
13 12.407165 1 C px 49 -11.620862 2 O s
56 11.461426 2 O px 4 8.247141 1 C s
74 -4.632330 2 O dxx 10 4.459457 1 C px
6 3.901377 1 C s 59 2.529734 2 O px
Vector 37 Occ=0.000000D+00 E= 9.527473D-01
MO Center= -6.9D-01, -2.2D-14, -5.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.700357 1 C py 23 2.499212 1 C dxy
75 2.306564 2 O dxy 57 -2.166847 2 O py
60 -0.863263 2 O py 29 0.670489 1 C dxy
15 0.566825 1 C pz 24 0.524604 1 C dxz
76 0.484165 2 O dxz 58 -0.454838 2 O pz
Vector 38 Occ=0.000000D+00 E= 9.527473D-01
MO Center= -6.9D-01, -1.0D-14, 4.9D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.700357 1 C pz 24 2.499212 1 C dxz
76 2.306564 2 O dxz 58 -2.166847 2 O pz
61 -0.863263 2 O pz 30 0.670489 1 C dxz
14 -0.566825 1 C py 23 -0.524604 1 C dxy
75 -0.484165 2 O dxy 57 0.454838 2 O py
Vector 39 Occ=0.000000D+00 E= 1.071634D+00
MO Center= 5.8D-01, -4.8D-15, -1.1D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.378307 2 O s 77 -5.417857 2 O dyy
79 -5.417857 2 O dzz 5 4.974986 1 C s
74 -3.772523 2 O dxx 6 -3.495100 1 C s
13 2.974105 1 C px 46 -2.300288 2 O s
68 -1.639295 2 O dxx 71 -1.570148 2 O dyy
Vector 40 Occ=0.000000D+00 E= 1.169896D+00
MO Center= -6.5D-01, -4.5D-14, 8.0D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.070096 2 O s 4 5.708168 1 C s
74 3.013585 2 O dxx 25 -2.768866 1 C dyy
27 -2.768866 1 C dzz 53 2.705775 2 O px
56 -2.398129 2 O px 3 -2.377649 1 C s
48 2.007071 2 O s 47 -1.908442 2 O s
Vector 41 Occ=0.000000D+00 E= 1.217812D+00
MO Center= -1.1D-01, 1.1D-14, 1.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.031522 1 C py 75 2.145086 2 O dxy
23 1.868527 1 C dxy 57 -1.835415 2 O py
8 -1.094448 1 C py 40 -0.913231 1 C fyyy
42 -0.913230 1 C fyzz 35 -0.838873 1 C fxxy
54 -0.391141 2 O py 29 0.223789 1 C dxy
Vector 42 Occ=0.000000D+00 E= 1.217812D+00
MO Center= -1.1D-01, -6.8D-16, -5.6D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.031522 1 C pz 76 2.145086 2 O dxz
24 1.868527 1 C dxz 58 -1.835415 2 O pz
9 -1.094448 1 C pz 41 -0.913230 1 C fyyz
43 -0.913231 1 C fzzz 36 -0.838873 1 C fxxz
55 -0.391141 2 O pz 30 0.223789 1 C dxz
Vector 43 Occ=0.000000D+00 E= 1.434255D+00
MO Center= -1.1D+00, 1.1D-14, -2.9D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.333659 1 C s 3 7.146807 1 C s
4 -6.609286 1 C s 22 6.582724 1 C dxx
25 6.214567 1 C dyy 27 6.214567 1 C dzz
6 -5.771947 1 C s 49 -5.623431 2 O s
28 5.045134 1 C dxx 31 4.795364 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.626105D+00
MO Center= 3.4D-01, 8.4D-16, -1.7D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933582 2 O dyy 73 -0.933582 2 O dzz
77 -0.535095 2 O dyy 79 0.535095 2 O dzz
31 0.340063 1 C dyy 33 -0.340063 1 C dzz
25 -0.273240 1 C dyy 27 0.273240 1 C dzz
37 0.245654 1 C fxyy 39 -0.245654 1 C fxzz
Vector 45 Occ=0.000000D+00 E= 1.626105D+00
MO Center= 3.4D-01, -1.1D-15, -2.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867163 2 O dyz 78 -1.070189 2 O dyz
32 0.680126 1 C dyz 26 -0.546480 1 C dyz
38 0.491309 1 C fxyz 20 0.037233 1 C dyz
84 -0.029668 2 O fxyz
Vector 46 Occ=0.000000D+00 E= 1.724103D+00
MO Center= 1.2D-01, 1.4D-14, 8.0D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.654790 2 O s 4 -18.274454 1 C s
10 -15.149255 1 C px 56 -13.908355 2 O px
5 -10.535368 1 C s 49 8.039855 2 O s
22 -5.740937 1 C dxx 53 -4.035396 2 O px
74 3.173574 2 O dxx 6 -3.083926 1 C s
Vector 47 Occ=0.000000D+00 E= 1.844886D+00
MO Center= 3.6D-01, -2.5D-15, -1.6D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.231138 2 O dxz 24 2.104857 1 C dxz
58 -1.850539 2 O pz 12 1.388294 1 C pz
76 0.712772 2 O dxz 15 0.631483 1 C pz
69 0.503749 2 O dxy 23 0.475237 1 C dxy
57 -0.417817 2 O py 30 0.339765 1 C dxz
Vector 48 Occ=0.000000D+00 E= 1.844886D+00
MO Center= 3.6D-01, 2.7D-14, -6.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.231138 2 O dxy 23 2.104857 1 C dxy
57 -1.850539 2 O py 11 1.388294 1 C py
75 0.712772 2 O dxy 14 0.631483 1 C py
70 -0.503749 2 O dxz 24 -0.475237 1 C dxz
58 0.417817 2 O pz 29 0.339765 1 C dxy
Vector 49 Occ=0.000000D+00 E= 2.133681D+00
MO Center= 4.0D-01, -3.8D-15, 1.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.551320 1 C s 48 -11.154431 2 O s
13 8.050945 1 C px 4 6.181982 1 C s
49 -4.709311 2 O s 56 4.691862 2 O px
47 -2.643507 2 O s 3 -2.229756 1 C s
77 -1.893822 2 O dyy 79 -1.893822 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.227057D+00
MO Center= 1.7D-01, 4.1D-16, -1.3D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.619752 2 O pz 58 -2.480206 2 O pz
15 1.470585 1 C pz 30 1.465025 1 C dxz
52 -1.096567 2 O pz 24 -0.982122 1 C dxz
87 -0.859802 2 O fyyz 89 -0.859803 2 O fzzz
76 0.812035 2 O dxz 82 -0.815347 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.227057D+00
MO Center= 1.7D-01, -8.2D-15, 2.5D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.619752 2 O py 57 -2.480206 2 O py
14 1.470585 1 C py 29 1.465025 1 C dxy
51 -1.096567 2 O py 23 -0.982122 1 C dxy
86 -0.859803 2 O fyyy 88 -0.859802 2 O fyzz
75 0.812035 2 O dxy 81 -0.815347 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.571042D+00
MO Center= -6.4D-01, -4.4D-16, -9.5D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.966646 1 C fyzz 41 1.303232 1 C fyyz
40 -0.655551 1 C fyyy 43 -0.434412 1 C fzzz
88 0.098058 2 O fyzz 87 0.064980 2 O fyyz
86 -0.032686 2 O fyyy
Vector 53 Occ=0.000000D+00 E= 2.571042D+00
MO Center= -6.4D-01, -1.1D-15, -6.6D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.966646 1 C fyyz 42 -1.303232 1 C fyzz
43 -0.655551 1 C fzzz 40 0.434412 1 C fyyy
87 0.098058 2 O fyyz 88 -0.064980 2 O fyzz
89 -0.032686 2 O fzzz
Vector 54 Occ=0.000000D+00 E= 2.706911D+00
MO Center= 7.8D-01, -7.7D-16, -4.2D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.935067 2 O s 49 6.918559 2 O s
46 -5.523374 2 O s 71 -4.855447 2 O dyy
73 -4.855447 2 O dzz 68 -4.765326 2 O dxx
48 4.212019 2 O s 5 3.952706 1 C s
77 -3.935433 2 O dyy 79 -3.935433 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.732382D+00
MO Center= -6.3D-01, -7.5D-14, 3.5D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.486167 1 C s 3 -10.247290 1 C s
25 -6.770431 1 C dyy 27 -6.770431 1 C dzz
53 4.636173 2 O px 22 -3.477963 1 C dxx
56 -3.100334 2 O px 48 2.937030 2 O s
5 -2.648730 1 C s 49 -2.532998 2 O s
Vector 56 Occ=0.000000D+00 E= 2.754700D+00
MO Center= -4.6D-01, 2.7D-16, 6.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.922617 1 C fxyy 39 -1.922617 1 C fxzz
71 -0.428633 2 O dyy 73 0.428633 2 O dzz
19 0.237773 1 C dyy 21 -0.237773 1 C dzz
83 -0.182197 2 O fxyy 85 0.182197 2 O fxzz
25 -0.057652 1 C dyy 27 0.057652 1 C dzz
Vector 57 Occ=0.000000D+00 E= 2.754700D+00
MO Center= -4.6D-01, 1.3D-16, -4.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.845234 1 C fxyz 72 -0.857266 2 O dyz
20 0.475545 1 C dyz 84 -0.364393 2 O fxyz
26 -0.115303 1 C dyz 78 0.083360 2 O dyz
32 0.076628 1 C dyz
Vector 58 Occ=0.000000D+00 E= 2.950093D+00
MO Center= -8.0D-01, -1.1D-13, -4.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.284252 1 C fxxy 11 -1.885052 1 C py
40 1.326904 1 C fyyy 42 1.326906 1 C fyzz
14 1.224730 1 C py 23 1.207651 1 C dxy
17 -1.151738 1 C dxy 36 0.748571 1 C fxxz
57 -0.674982 2 O py 12 -0.617749 1 C pz
Vector 59 Occ=0.000000D+00 E= 2.950093D+00
MO Center= -8.0D-01, -2.9D-14, 9.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.284252 1 C fxxz 12 -1.885052 1 C pz
41 1.326906 1 C fyyz 43 1.326904 1 C fzzz
15 1.224730 1 C pz 24 1.207651 1 C dxz
18 -1.151738 1 C dxz 35 -0.748571 1 C fxxy
58 -0.674982 2 O pz 11 0.617749 1 C py
Vector 60 Occ=0.000000D+00 E= 2.967945D+00
MO Center= -6.9D-01, 2.8D-14, 4.4D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042255 1 C dyz 26 -1.443461 1 C dyz
38 -1.081862 1 C fxyz 32 0.362580 1 C dyz
72 0.204895 2 O dyz 84 -0.146879 2 O fxyz
78 0.139189 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.967946D+00
MO Center= -6.9D-01, -1.3D-14, -3.1D-14, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021127 1 C dyy 21 -1.021127 1 C dzz
25 -0.721730 1 C dyy 27 0.721730 1 C dzz
37 -0.540931 1 C fxyy 39 0.540931 1 C fxzz
31 0.181290 1 C dyy 33 -0.181290 1 C dzz
71 0.102447 2 O dyy 73 -0.102447 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.186307D+00
MO Center= -5.1D-01, -6.7D-13, -3.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.346447 1 C py 23 2.188932 1 C dxy
40 -1.978106 1 C fyyy 42 -1.978108 1 C fyzz
57 -1.657480 2 O py 75 1.517309 2 O dxy
17 -1.322347 1 C dxy 14 0.440821 1 C py
81 -0.417127 2 O fxxy 29 0.283605 1 C dxy
Vector 63 Occ=0.000000D+00 E= 3.186307D+00
MO Center= -5.1D-01, -2.8D-14, 5.2D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.346447 1 C pz 24 2.188932 1 C dxz
41 -1.978108 1 C fyyz 43 -1.978106 1 C fzzz
58 -1.657480 2 O pz 76 1.517309 2 O dxz
18 -1.322347 1 C dxz 15 0.440821 1 C pz
82 -0.417127 2 O fxxz 30 0.283605 1 C dxz
Vector 64 Occ=0.000000D+00 E= 3.214917D+00
MO Center= -1.0D+00, 9.4D-13, -5.6D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.692645 1 C s 3 -23.024991 1 C s
22 -13.607562 1 C dxx 25 -12.407328 1 C dyy
27 -12.407328 1 C dzz 49 4.053037 2 O s
5 3.413250 1 C s 6 3.004415 1 C s
28 -2.792823 1 C dxx 31 -2.721725 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.529982D+00
MO Center= -9.2D-02, -2.3D-14, 5.3D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.107359 1 C px 48 -10.302863 2 O s
56 6.114368 2 O px 53 5.887587 2 O px
22 5.261659 1 C dxx 3 4.854072 1 C s
4 3.881835 1 C s 68 -3.575795 2 O dxx
47 3.512478 2 O s 46 -2.674152 2 O s
Vector 66 Occ=0.000000D+00 E= 3.539910D+00
MO Center= -3.4D-01, -5.2D-15, -6.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.889046 1 C fxxz 35 2.359740 1 C fxxy
70 1.894371 2 O dxz 55 -1.608816 2 O pz
69 1.547300 2 O dxy 24 1.382192 1 C dxz
54 -1.314062 2 O py 23 1.128958 1 C dxy
18 0.746798 1 C dxz 17 0.609976 1 C dxy
Vector 67 Occ=0.000000D+00 E= 3.539910D+00
MO Center= -3.4D-01, 2.3D-14, -1.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.889046 1 C fxxy 36 -2.359740 1 C fxxz
69 1.894371 2 O dxy 54 -1.608816 2 O py
70 -1.547300 2 O dxz 23 1.382192 1 C dxy
55 1.314062 2 O pz 24 -1.128958 1 C dxz
17 0.746798 1 C dxy 18 -0.609976 1 C dxz
Vector 68 Occ=0.000000D+00 E= 3.752733D+00
MO Center= -4.3D-01, 7.8D-16, -1.5D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.945537 2 O s 10 -11.487282 1 C px
47 9.127501 2 O s 4 -8.265220 1 C s
56 -8.287922 2 O px 5 -7.210295 1 C s
22 -4.855472 1 C dxx 37 4.144723 1 C fxyy
39 4.144723 1 C fxzz 49 4.024694 2 O s
Vector 69 Occ=0.000000D+00 E= 4.702711D+00
MO Center= -3.1D-01, 2.3D-14, -9.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.663592 1 C s 3 -11.358197 1 C s
25 -7.140280 1 C dyy 27 -7.140280 1 C dzz
53 5.590852 2 O px 22 -4.361898 1 C dxx
47 -3.945257 2 O s 34 3.654219 1 C fxxx
68 -2.909306 2 O dxx 49 -2.681157 2 O s
Vector 70 Occ=0.000000D+00 E= 4.967388D+00
MO Center= 4.8D-01, -2.7D-16, -1.8D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.349975 2 O fyzz 86 -0.783326 2 O fyyy
87 0.355058 2 O fyyz 42 -0.306637 1 C fyzz
89 -0.118353 2 O fzzz 40 0.102212 1 C fyyy
41 -0.046330 1 C fyyz
Vector 71 Occ=0.000000D+00 E= 4.967388D+00
MO Center= 4.8D-01, 1.8D-16, 2.6D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.349975 2 O fyyz 89 -0.783326 2 O fzzz
88 -0.355058 2 O fyzz 41 -0.306637 1 C fyyz
86 0.118353 2 O fyyy 43 0.102212 1 C fzzz
42 0.046330 1 C fyzz
Vector 72 Occ=0.000000D+00 E= 5.377598D+00
MO Center= 3.7D-01, -4.2D-16, -2.6D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.052836 2 O fxyz 38 1.677341 1 C fxyz
66 -0.322989 2 O dyz 20 0.239873 1 C dyz
26 0.199747 1 C dyz 78 -0.163318 2 O dyz
72 -0.117841 2 O dyz 32 0.038868 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.377599D+00
MO Center= 3.7D-01, 2.6D-16, -3.8D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026418 2 O fxyy 85 -2.026418 2 O fxzz
37 0.838670 1 C fxyy 39 -0.838670 1 C fxzz
65 -0.161494 2 O dyy 67 0.161494 2 O dzz
19 0.119936 1 C dyy 21 -0.119936 1 C dzz
25 0.099874 1 C dyy 27 -0.099874 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.711644D+00
MO Center= 5.0D-01, -5.1D-15, 1.7D-13, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.435618 2 O pz 87 -2.212102 2 O fyyz
89 -2.212100 2 O fzzz 82 -2.021594 2 O fxxz
58 -1.835275 2 O pz 15 0.933127 1 C pz
30 0.832132 1 C dxz 76 0.586877 2 O dxz
52 0.531852 2 O pz 64 -0.364113 2 O dxz
Vector 75 Occ=0.000000D+00 E= 5.711644D+00
MO Center= 5.0D-01, -1.0D-15, 2.6D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.435618 2 O py 86 -2.212100 2 O fyyy
88 -2.212102 2 O fyzz 81 -2.021594 2 O fxxy
57 -1.835275 2 O py 14 0.933127 1 C py
29 0.832132 1 C dxy 75 0.586877 2 O dxy
51 0.531852 2 O py 63 -0.364113 2 O dxy
Vector 76 Occ=0.000000D+00 E= 5.972818D+00
MO Center= 4.5D-01, 5.5D-15, -4.5D-14, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.515982 1 C s 47 -7.324570 2 O s
48 -5.621352 2 O s 53 -5.101414 2 O px
4 -4.797648 1 C s 46 4.350546 2 O s
13 4.303713 1 C px 56 3.637014 2 O px
71 2.497901 2 O dyy 73 2.497901 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.154778D+00
MO Center= 2.2D-01, -1.4D-15, -6.8D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.142861 2 O fxxz 36 -1.751830 1 C fxxz
64 -1.499667 2 O dxz 18 -0.922055 1 C dxz
81 0.465899 2 O fxxy 35 -0.380881 1 C fxxy
15 -0.350760 1 C pz 63 -0.326056 2 O dxy
76 -0.294358 2 O dxz 24 -0.272528 1 C dxz
Vector 78 Occ=0.000000D+00 E= 6.154778D+00
MO Center= 2.2D-01, -1.5D-14, 2.6D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.142861 2 O fxxy 35 -1.751830 1 C fxxy
63 -1.499667 2 O dxy 17 -0.922055 1 C dxy
82 -0.465899 2 O fxxz 36 0.380881 1 C fxxz
14 -0.350760 1 C py 64 0.326056 2 O dxz
75 -0.294358 2 O dxy 23 -0.272528 1 C dxy
Vector 79 Occ=0.000000D+00 E= 6.221230D+00
MO Center= 5.0D-01, 8.9D-16, 3.7D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041969 2 O dyz 72 -1.379322 2 O dyz
84 0.791838 2 O fxyz 38 0.626641 1 C fxyz
78 0.420381 2 O dyz 32 -0.231699 1 C dyz
26 0.208845 1 C dyz 20 0.045945 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.221231D+00
MO Center= 5.0D-01, 2.4D-16, -1.2D-15, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020984 2 O dyy 67 -1.020984 2 O dzz
71 -0.689661 2 O dyy 73 0.689661 2 O dzz
83 0.395918 2 O fxyy 85 -0.395918 2 O fxzz
37 0.313320 1 C fxyy 39 -0.313320 1 C fxzz
77 0.210191 2 O dyy 79 -0.210191 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424180D+00
MO Center= 7.0D-01, 3.3D-14, -1.2D-13, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.914256 2 O s 46 -20.555214 2 O s
68 -10.982089 2 O dxx 71 -10.983439 2 O dyy
73 -10.983439 2 O dzz 49 3.780439 2 O s
48 3.078394 2 O s 77 -2.020918 2 O dyy
79 -2.020918 2 O dzz 10 -1.967155 1 C px
Vector 82 Occ=0.000000D+00 E= 6.682816D+00
MO Center= 4.4D-01, -2.3D-15, 1.3D-15, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.508812 2 O dxy 81 -1.980368 2 O fxxy
35 1.941097 1 C fxxy 54 -1.620062 2 O py
63 -1.274245 2 O dxy 23 1.266605 1 C dxy
70 -1.212719 2 O dxz 17 1.124398 1 C dxy
82 0.957278 2 O fxxz 36 -0.938295 1 C fxxz
Vector 83 Occ=0.000000D+00 E= 6.682816D+00
MO Center= 4.4D-01, -1.4D-14, -3.1D-14, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.508812 2 O dxz 82 -1.980368 2 O fxxz
36 1.941097 1 C fxxz 55 -1.620062 2 O pz
64 -1.274245 2 O dxz 24 1.266605 1 C dxz
69 1.212719 2 O dxy 18 1.124398 1 C dxz
81 -0.957278 2 O fxxy 35 0.938295 1 C fxxy
Vector 84 Occ=0.000000D+00 E= 7.074588D+00
MO Center= -9.9D-02, 8.1D-15, -1.3D-14, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.316501 2 O s 4 17.684774 1 C s
46 8.179867 2 O s 3 -5.559726 1 C s
25 -5.045433 1 C dyy 27 -5.045433 1 C dzz
71 4.432574 2 O dyy 73 4.432574 2 O dzz
22 -3.994649 1 C dxx 34 2.582978 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.473128D+00
MO Center= 4.3D-02, 1.2D-16, 1.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.183730 2 O s 53 6.970617 2 O px
68 -5.960245 2 O dxx 46 -4.698647 2 O s
22 4.333246 1 C dxx 3 4.002191 1 C s
48 -3.614753 2 O s 4 -3.236875 1 C s
83 -2.919535 2 O fxyy 85 -2.919535 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.092754D+00
MO Center= -4.4D-01, 1.3D-15, -2.9D-15, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.060848 1 C s 47 9.464994 2 O s
22 -6.692624 1 C dxx 25 -6.405666 1 C dyy
27 -6.405666 1 C dzz 3 -5.108176 1 C s
46 -4.454039 2 O s 16 -3.387372 1 C dxx
68 -2.709050 2 O dxx 19 -2.659296 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644096D+01
MO Center= 4.9D-01, 3.5D-16, -4.9D-15, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.940169 2 O s 71 -5.756616 2 O dyy
73 -5.756616 2 O dzz 68 -5.662389 2 O dxx
65 -3.311197 2 O dyy 67 -3.311197 2 O dzz
62 -3.243594 2 O dxx 46 -2.416011 2 O s
49 1.987175 2 O s 45 -1.859463 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444772D+01
MO Center= -6.6D-01, -1.2D-17, 3.0D-17, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.076624 1 C s 2 -3.831888 1 C s
16 -2.690729 1 C dxx 19 -2.604565 1 C dyy
21 -2.604565 1 C dzz 4 2.445343 1 C s
22 -2.014301 1 C dxx 25 -1.772547 1 C dyy
27 -1.772547 1 C dzz 1 1.663871 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142416D+01
MO Center= 4.9D-01, 8.8D-17, 4.9D-17, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449739 2 O s 45 -4.182562 2 O s
47 -2.834402 2 O s 65 -2.741821 2 O dyy
67 -2.741821 2 O dzz 62 -2.723681 2 O dxx
44 1.709539 2 O s 48 1.266895 2 O s
49 1.044873 2 O s 77 -0.426567 2 O dyy
center of mass
--------------
x = -0.00016744 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.656668768729 0.000000000000
0.000000000000 0.000000000000 31.656668768729
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.062624 0.031312 0.031312 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -9.244305 -12.537399 -12.537399 15.830493
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.742437 -3.871219 -3.871219 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -7.742437 -3.871219 -3.871219 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227871 0.000000 0.000000 -0.000713 0.000000 0.000000
2 O 0.920903 0.000000 0.000000 0.000713 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.28 |
----------------------------------------
| WALL | 0.01 | 0.32 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -113.35110384 0.0D+00 0.00071 0.00071 0.00000 0.00000 8.5
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 1.13708 0.00071
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=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
Time after variat. SCF: 9.7
Time prior to 1st pass: 9.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256288
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -113.3511036552 -1.36D+02 2.39D-05 3.41D-06 10.2
d= 0,ls=0.0,diis 2 -113.3511038309 -1.76D-07 7.04D-06 9.59D-07 10.5
Total DFT energy = -113.351103830876
One electron energy = -198.048400662483
Coulomb energy = 76.218979575758
Exchange-Corr. energy = -13.871656820193
Nuclear repulsion energy = 22.349974076043
Numeric. integr. density = 14.000000014588
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888574D+01
MO Center= 4.9D-01, -3.7D-19, -7.7D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631812 2 O s 44 0.436190 2 O s
47 -0.105433 2 O s 46 0.098358 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002967D+01
MO Center= -6.5D-01, -2.1D-17, -1.0D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598367 1 C s 1 0.468201 1 C s
3 0.101592 1 C s 4 -0.091045 1 C s
Vector 3 Occ=2.000000D+00 E=-1.066109D+00
MO Center= 1.6D-01, 3.7D-16, -6.7D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.333950 2 O s 47 0.331202 2 O s
3 0.217158 1 C s 45 -0.215165 2 O s
7 0.173263 1 C px 50 -0.143733 2 O px
2 -0.114253 1 C s 44 -0.093858 2 O s
10 0.088958 1 C px 4 0.084037 1 C s
Vector 4 Occ=2.000000D+00 E=-5.143118D-01
MO Center= 4.8D-01, 1.6D-16, -9.7D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369822 2 O px 3 -0.280881 1 C s
47 0.273451 2 O s 48 0.264419 2 O s
4 -0.246489 1 C s 53 0.230543 2 O px
46 0.218195 2 O s 2 0.139832 1 C s
45 -0.126461 2 O s 7 -0.094709 1 C px
Vector 5 Occ=2.000000D+00 E=-4.279536D-01
MO Center= 1.8D-01, -5.3D-15, 2.4D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.379964 2 O py 54 0.300689 2 O py
8 0.222164 1 C py 52 -0.178172 2 O pz
57 0.164605 2 O py 11 0.155313 1 C py
55 -0.140999 2 O pz 9 -0.104177 1 C pz
58 -0.077187 2 O pz 12 -0.072829 1 C pz
Vector 6 Occ=2.000000D+00 E=-4.279536D-01
MO Center= 1.8D-01, -1.9D-15, -4.0D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.379964 2 O pz 55 0.300689 2 O pz
9 0.222164 1 C pz 51 0.178172 2 O py
58 0.164605 2 O pz 12 0.155313 1 C pz
54 0.140999 2 O py 8 0.104177 1 C py
57 0.077187 2 O py 11 0.072829 1 C py
Vector 7 Occ=2.000000D+00 E=-3.314540D-01
MO Center= -8.6D-01, 6.2D-15, 1.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.340176 1 C px 4 -0.299969 1 C s
3 -0.258491 1 C s 10 0.246082 1 C px
5 -0.235103 1 C s 50 -0.219115 2 O px
2 0.144215 1 C s 53 -0.115059 2 O px
13 0.089078 1 C px 56 -0.081555 2 O px
Vector 8 Occ=0.000000D+00 E=-7.366249D-02
MO Center= -4.7D-01, -2.1D-15, -6.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.372344 1 C py 11 0.334172 1 C py
14 0.313084 1 C py 51 -0.276548 2 O py
54 -0.251690 2 O py 57 -0.206946 2 O py
9 0.175660 1 C pz 12 0.157652 1 C pz
15 0.147704 1 C pz 29 -0.144661 1 C dxy
Vector 9 Occ=0.000000D+00 E=-7.366249D-02
MO Center= -4.7D-01, -2.2D-15, 3.2D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.372344 1 C pz 12 0.334172 1 C pz
15 0.313084 1 C pz 52 -0.276548 2 O pz
55 -0.251690 2 O pz 58 -0.206946 2 O pz
8 -0.175660 1 C py 11 -0.157652 1 C py
14 -0.147704 1 C py 30 -0.144661 1 C dxz
Vector 10 Occ=0.000000D+00 E= 1.050973D-02
MO Center= -4.6D-02, 2.0D-14, -3.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.934074 1 C s 49 -1.460406 2 O s
28 -0.970546 1 C dxx 31 -0.856946 1 C dyy
33 -0.856946 1 C dzz 48 -0.849871 2 O s
59 0.651608 2 O px 56 0.593916 2 O px
4 0.475323 1 C s 10 0.460913 1 C px
Vector 11 Occ=0.000000D+00 E= 4.998677D-02
MO Center= 3.3D-01, 1.2D-15, 1.4D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.046149 1 C s 5 2.979315 1 C s
48 -1.536574 2 O s 59 1.528617 2 O px
31 0.851623 1 C dyy 33 0.851623 1 C dzz
28 0.760833 1 C dxx 74 -0.761964 2 O dxx
13 0.696658 1 C px 56 0.592347 2 O px
Vector 12 Occ=0.000000D+00 E= 5.652997D-02
MO Center= 6.4D-01, -2.1D-14, 6.8D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.517598 2 O py 14 -0.806945 1 C py
29 -0.614931 1 C dxy 75 -0.352251 2 O dxy
57 0.295225 2 O py 61 -0.154895 2 O pz
11 -0.150171 1 C py 8 -0.143659 1 C py
54 -0.085935 2 O py 15 0.082361 1 C pz
Vector 13 Occ=0.000000D+00 E= 5.652997D-02
MO Center= 6.4D-01, -3.3D-16, 2.2D-14, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.517598 2 O pz 15 -0.806945 1 C pz
30 -0.614931 1 C dxz 76 -0.352251 2 O dxz
58 0.295225 2 O pz 60 0.154895 2 O py
12 -0.150171 1 C pz 9 -0.143659 1 C pz
55 -0.085935 2 O pz 14 -0.082361 1 C py
Vector 14 Occ=0.000000D+00 E= 1.014859D-01
MO Center= 1.6D-01, -1.7D-15, -4.8D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.062606 2 O s 5 -4.323291 1 C s
6 -3.394502 1 C s 59 -3.111956 2 O px
13 -1.738657 1 C px 28 -1.153031 1 C dxx
56 -0.826360 2 O px 77 -0.778063 2 O dyy
79 -0.778063 2 O dzz 4 -0.710176 1 C s
Vector 15 Occ=0.000000D+00 E= 1.773324D-01
MO Center= -6.3D-01, 6.4D-15, -3.1D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.724176 1 C dyz 72 0.053890 2 O dyz
20 0.050851 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.773326D-01
MO Center= -6.3D-01, 7.9D-15, -5.4D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.862088 1 C dyy 33 -0.862088 1 C dzz
71 0.026945 2 O dyy 73 -0.026945 2 O dzz
19 0.025426 1 C dyy 21 -0.025426 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.058950D-01
MO Center= -1.4D+00, -9.4D-15, -7.2D-15, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.755900 1 C s 28 -4.384721 1 C dxx
31 -3.204454 1 C dyy 33 -3.204454 1 C dzz
5 -2.856160 1 C s 4 1.676513 1 C s
13 -1.179179 1 C px 56 1.174679 2 O px
3 -0.945550 1 C s 25 -0.904668 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.156685D-01
MO Center= -1.4D+00, 7.4D-15, -3.6D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.779070 1 C dxy 30 -1.278743 1 C dxz
57 -0.631401 2 O py 11 0.543951 1 C py
58 0.453832 2 O pz 12 -0.390976 1 C pz
75 0.240857 2 O dxy 76 -0.173121 2 O dxz
51 -0.136496 2 O py 8 0.134984 1 C py
Vector 19 Occ=0.000000D+00 E= 2.156685D-01
MO Center= -1.4D+00, 6.6D-15, 2.0D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.779070 1 C dxz 29 1.278743 1 C dxy
58 -0.631401 2 O pz 12 0.543951 1 C pz
57 -0.453832 2 O py 11 0.390976 1 C py
76 0.240857 2 O dxz 75 0.173121 2 O dxy
52 -0.136496 2 O pz 9 0.134984 1 C pz
Vector 20 Occ=0.000000D+00 E= 2.432237D-01
MO Center= -2.0D-02, -1.1D-14, -4.3D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.565430 2 O s 48 -6.295396 2 O s
59 -3.396462 2 O px 31 -2.782853 1 C dyy
33 -2.782853 1 C dzz 13 2.704828 1 C px
77 -2.259020 2 O dyy 79 -2.259020 2 O dzz
74 -1.564029 2 O dxx 5 1.174960 1 C s
Vector 21 Occ=0.000000D+00 E= 2.962853D-01
MO Center= 1.6D-01, 9.5D-16, -1.1D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.379637 1 C pz 30 2.181709 1 C dxz
61 -1.856391 2 O pz 76 1.155203 2 O dxz
58 -1.140028 2 O pz 12 -0.649177 1 C pz
9 -0.220333 1 C pz 24 0.182310 1 C dxz
14 0.150075 1 C py 55 0.111103 2 O pz
Vector 22 Occ=0.000000D+00 E= 2.962853D-01
MO Center= 1.6D-01, -8.0D-15, 1.5D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.379637 1 C py 29 2.181709 1 C dxy
60 -1.856391 2 O py 75 1.155203 2 O dxy
57 -1.140028 2 O py 11 -0.649177 1 C py
8 -0.220333 1 C py 23 0.182310 1 C dxy
15 -0.150075 1 C pz 54 0.111103 2 O py
Vector 23 Occ=0.000000D+00 E= 3.101914D-01
MO Center= 1.2D+00, 5.9D-15, 2.3D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.400717 1 C s 48 -13.770106 2 O s
13 9.435723 1 C px 56 4.542884 2 O px
74 -4.530730 2 O dxx 49 -4.270819 2 O s
28 2.808408 1 C dxx 77 -2.660323 2 O dyy
79 -2.660323 2 O dzz 4 2.533491 1 C s
Vector 24 Occ=0.000000D+00 E= 3.510444D-01
MO Center= -6.3D-01, -1.8D-15, -6.8D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.301601 2 O s 5 -6.335567 1 C s
13 -5.153227 1 C px 6 -4.273801 1 C s
74 -2.010357 2 O dxx 59 -1.890844 2 O px
28 -1.749904 1 C dxx 48 1.550758 2 O s
77 -1.290006 2 O dyy 79 -1.290006 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.178202D-01
MO Center= 2.0D-01, 1.3D-14, -1.1D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406761 2 O dyz 32 -1.715026 1 C dyz
66 0.036260 2 O dyz 38 0.031940 1 C fxyz
Vector 26 Occ=0.000000D+00 E= 4.178202D-01
MO Center= 2.0D-01, -1.1D-14, 2.5D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203380 2 O dyy 79 -1.203380 2 O dzz
31 -0.857513 1 C dyy 33 0.857513 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.306920D-01
MO Center= 9.7D-01, -2.4D-14, -9.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.478714 2 O dxz 75 -1.117069 2 O dxy
12 0.965834 1 C pz 15 0.591315 1 C pz
61 -0.571294 2 O pz 11 -0.435268 1 C py
30 -0.369633 1 C dxz 55 -0.312124 2 O pz
14 -0.266485 1 C py 60 0.257462 2 O py
Vector 28 Occ=0.000000D+00 E= 4.306920D-01
MO Center= 9.7D-01, 1.5D-14, -1.0D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.478714 2 O dxy 76 1.117069 2 O dxz
11 0.965834 1 C py 14 0.591315 1 C py
60 -0.571294 2 O py 12 0.435268 1 C pz
29 -0.369633 1 C dxy 54 -0.312124 2 O py
15 0.266485 1 C pz 61 -0.257462 2 O pz
Vector 29 Occ=0.000000D+00 E= 5.151804D-01
MO Center= 1.5D-01, 1.8D-14, 1.4D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.344441 1 C s 48 -11.098411 2 O s
49 10.607424 2 O s 13 8.825947 1 C px
77 -5.900224 2 O dyy 79 -5.900224 2 O dzz
6 -4.492767 1 C s 28 4.024107 1 C dxx
74 -2.738190 2 O dxx 4 -2.497068 1 C s
Vector 30 Occ=0.000000D+00 E= 5.998164D-01
MO Center= -1.2D+00, -3.7D-15, -6.1D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.175310 1 C s 49 7.041778 2 O s
28 -6.068490 1 C dxx 31 -5.618891 1 C dyy
33 -5.618891 1 C dzz 5 3.415731 1 C s
13 -2.899393 1 C px 3 -2.868109 1 C s
22 -2.059258 1 C dxx 25 -1.996023 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.821649D-01
MO Center= 1.5D-01, -1.7D-15, 2.2D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.530481 1 C s 13 8.215403 1 C px
48 -4.184451 2 O s 4 -4.010023 1 C s
56 -3.505133 2 O px 77 -2.966659 2 O dyy
79 -2.966659 2 O dzz 10 -2.781241 1 C px
3 -2.175558 1 C s 28 1.968775 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.445269D-01
MO Center= -3.1D-02, 1.4D-14, -1.9D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.179198 2 O py 14 -3.284962 1 C py
29 -2.876265 1 C dxy 75 -2.726229 2 O dxy
54 -1.250633 2 O py 11 -1.020643 1 C py
60 0.960762 2 O py 51 -0.253312 2 O py
86 0.184370 2 O fyyy 88 0.184370 2 O fyzz
Vector 33 Occ=0.000000D+00 E= 7.445269D-01
MO Center= -3.1D-02, 1.4D-15, 4.6D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.179198 2 O pz 15 -3.284962 1 C pz
30 -2.876265 1 C dxz 76 -2.726229 2 O dxz
55 -1.250633 2 O pz 12 -1.020643 1 C pz
61 0.960762 2 O pz 52 -0.253312 2 O pz
87 0.184370 2 O fyyz 89 0.184370 2 O fzzz
Vector 34 Occ=0.000000D+00 E= 7.905886D-01
MO Center= -5.0D-01, 6.3D-16, 4.4D-17, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038925 1 C dyz 32 -0.705136 1 C dyz
78 -0.581494 2 O dyz 72 0.105246 2 O dyz
38 0.065532 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.905887D-01
MO Center= -5.0D-01, 3.2D-16, -3.7D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019463 1 C dyy 27 -1.019463 1 C dzz
31 -0.352569 1 C dyy 33 0.352569 1 C dzz
77 -0.290746 2 O dyy 79 0.290746 2 O dzz
71 0.052623 2 O dyy 73 -0.052623 2 O dzz
37 0.032766 1 C fxyy 39 -0.032766 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.070863D-01
MO Center= 8.4D-01, -2.7D-14, -6.3D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.837118 1 C s 48 -21.158676 2 O s
13 12.418313 1 C px 49 -11.633948 2 O s
56 11.468617 2 O px 4 8.260635 1 C s
74 -4.634827 2 O dxx 10 4.464499 1 C px
6 3.903811 1 C s 59 2.530678 2 O px
Vector 37 Occ=0.000000D+00 E= 9.527991D-01
MO Center= -6.9D-01, 4.0D-15, -4.1D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.757867 1 C py 23 2.553458 1 C dxy
75 2.354570 2 O dxy 57 -2.212550 2 O py
60 -0.881736 2 O py 29 0.683461 1 C dxy
35 0.460455 1 C fxxy 8 0.450909 1 C py
11 -0.418478 1 C py 40 0.255580 1 C fyyy
Vector 38 Occ=0.000000D+00 E= 9.527991D-01
MO Center= -6.9D-01, -1.8D-15, 1.8D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.757867 1 C pz 24 2.553458 1 C dxz
76 2.354570 2 O dxz 58 -2.212550 2 O pz
61 -0.881736 2 O pz 30 0.683461 1 C dxz
36 0.460455 1 C fxxz 9 0.450909 1 C pz
12 -0.418478 1 C pz 41 0.255580 1 C fyyz
Vector 39 Occ=0.000000D+00 E= 1.071715D+00
MO Center= 5.8D-01, 1.7D-15, 1.1D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.388930 2 O s 77 -5.423458 2 O dyy
79 -5.423458 2 O dzz 5 4.991028 1 C s
74 -3.777975 2 O dxx 6 -3.497811 1 C s
13 2.981469 1 C px 46 -2.300101 2 O s
68 -1.638547 2 O dxx 4 -1.569465 1 C s
Vector 40 Occ=0.000000D+00 E= 1.170465D+00
MO Center= -6.5D-01, 5.0D-15, 4.7D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.059824 2 O s 4 5.719420 1 C s
74 3.009082 2 O dxx 25 -2.770230 1 C dyy
27 -2.770230 1 C dzz 53 2.708154 2 O px
56 -2.396379 2 O px 3 -2.377759 1 C s
48 2.006795 2 O s 47 -1.914235 2 O s
Vector 41 Occ=0.000000D+00 E= 1.218103D+00
MO Center= -1.1D-01, 1.8D-17, 4.1D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.034435 1 C pz 76 2.147609 2 O dxz
24 1.871224 1 C dxz 58 -1.838757 2 O pz
9 -1.094605 1 C pz 41 -0.913555 1 C fyyz
43 -0.913556 1 C fzzz 36 -0.838721 1 C fxxz
55 -0.392487 2 O pz 30 0.224309 1 C dxz
Vector 42 Occ=0.000000D+00 E= 1.218103D+00
MO Center= -1.1D-01, -1.0D-15, 4.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.034435 1 C py 75 2.147609 2 O dxy
23 1.871224 1 C dxy 57 -1.838757 2 O py
8 -1.094605 1 C py 40 -0.913556 1 C fyyy
42 -0.913555 1 C fyzz 35 -0.838721 1 C fxxy
54 -0.392487 2 O py 29 0.224309 1 C dxy
Vector 43 Occ=0.000000D+00 E= 1.434307D+00
MO Center= -1.1D+00, -1.7D-16, -5.7D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.325858 1 C s 3 7.147690 1 C s
4 -6.607418 1 C s 22 6.583238 1 C dxx
25 6.215278 1 C dyy 27 6.215278 1 C dzz
6 -5.770472 1 C s 49 -5.631266 2 O s
28 5.045726 1 C dxx 31 4.795691 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.626202D+00
MO Center= 3.4D-01, -8.6D-16, -4.2D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933605 2 O dyy 73 -0.933605 2 O dzz
77 -0.535117 2 O dyy 79 0.535117 2 O dzz
31 0.340255 1 C dyy 33 -0.340255 1 C dzz
25 -0.273550 1 C dyy 27 0.273550 1 C dzz
37 0.245564 1 C fxyy 39 -0.245564 1 C fxzz
Vector 45 Occ=0.000000D+00 E= 1.626202D+00
MO Center= 3.4D-01, 1.1D-15, 1.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867210 2 O dyz 78 -1.070233 2 O dyz
32 0.680510 1 C dyz 26 -0.547100 1 C dyz
38 0.491128 1 C fxyz 20 0.037370 1 C dyz
84 -0.029613 2 O fxyz
Vector 46 Occ=0.000000D+00 E= 1.723885D+00
MO Center= 1.3D-01, -4.7D-15, -5.0D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.702601 2 O s 4 -18.310458 1 C s
10 -15.159909 1 C px 56 -13.928593 2 O px
5 -10.564490 1 C s 49 8.053743 2 O s
22 -5.742629 1 C dxx 53 -4.035584 2 O px
74 3.177269 2 O dxx 6 -3.087404 1 C s
Vector 47 Occ=0.000000D+00 E= 1.845198D+00
MO Center= 3.6D-01, 1.0D-15, -5.2D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.709578 2 O dxy 23 1.613697 1 C dxy
70 -1.521777 2 O dxz 24 -1.436428 1 C dxz
57 -1.420244 2 O py 58 1.264226 2 O pz
11 1.064270 1 C py 12 -0.947357 1 C pz
75 0.547834 2 O dxy 14 0.486120 1 C py
Vector 48 Occ=0.000000D+00 E= 1.845198D+00
MO Center= 3.6D-01, -3.3D-16, -1.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.709578 2 O dxz 24 1.613697 1 C dxz
69 1.521777 2 O dxy 23 1.436428 1 C dxy
58 -1.420244 2 O pz 57 -1.264226 2 O py
12 1.064270 1 C pz 11 0.947357 1 C py
76 0.547834 2 O dxz 15 0.486120 1 C pz
Vector 49 Occ=0.000000D+00 E= 2.134106D+00
MO Center= 4.0D-01, 5.4D-16, 4.7D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.553590 1 C s 48 -11.133359 2 O s
13 8.052524 1 C px 4 6.146621 1 C s
49 -4.702369 2 O s 56 4.671823 2 O px
47 -2.644272 2 O s 3 -2.226203 1 C s
77 -1.898548 2 O dyy 79 -1.898548 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.227346D+00
MO Center= 1.7D-01, -4.4D-16, -1.1D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.617296 2 O pz 58 -2.477614 2 O pz
15 1.469473 1 C pz 30 1.463582 1 C dxz
52 -1.095473 2 O pz 24 -0.983118 1 C dxz
87 -0.859025 2 O fyyz 89 -0.859025 2 O fzzz
76 0.810669 2 O dxz 82 -0.814477 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.227346D+00
MO Center= 1.7D-01, -4.5D-15, 3.5D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.617296 2 O py 57 -2.477614 2 O py
14 1.469473 1 C py 29 1.463582 1 C dxy
51 -1.095473 2 O py 23 -0.983118 1 C dxy
86 -0.859025 2 O fyyy 88 -0.859025 2 O fyzz
75 0.810669 2 O dxy 81 -0.814477 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.571063D+00
MO Center= -6.4D-01, 1.4D-16, -1.3D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.813334 1 C fyzz 41 1.509221 1 C fyyz
40 -0.604447 1 C fyyy 43 -0.503075 1 C fzzz
88 0.090505 2 O fyzz 87 0.075327 2 O fyyz
86 -0.030168 2 O fyyy 89 -0.025109 2 O fzzz
Vector 53 Occ=0.000000D+00 E= 2.571063D+00
MO Center= -6.4D-01, -3.0D-16, 2.2D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.813334 1 C fyyz 42 -1.509221 1 C fyzz
43 -0.604447 1 C fzzz 40 0.503075 1 C fyyy
87 0.090505 2 O fyyz 88 -0.075327 2 O fyzz
89 -0.030168 2 O fzzz 86 0.025109 2 O fyyy
Vector 54 Occ=0.000000D+00 E= 2.706990D+00
MO Center= 7.9D-01, 2.6D-15, 3.4D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.957106 2 O s 49 6.943534 2 O s
46 -5.521768 2 O s 71 -4.853352 2 O dyy
73 -4.853352 2 O dzz 68 -4.752736 2 O dxx
48 4.181599 2 O s 5 3.985946 1 C s
77 -3.946405 2 O dyy 79 -3.946405 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.733292D+00
MO Center= -6.4D-01, 8.8D-16, 3.9D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.484404 1 C s 3 -10.258419 1 C s
25 -6.778206 1 C dyy 27 -6.778206 1 C dzz
53 4.617091 2 O px 22 -3.488061 1 C dxx
56 -3.104356 2 O px 48 2.981796 2 O s
5 -2.612337 1 C s 49 -2.471681 2 O s
Vector 56 Occ=0.000000D+00 E= 2.755116D+00
MO Center= -4.6D-01, 5.7D-17, 2.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.922767 1 C fxyy 39 -1.922767 1 C fxzz
71 -0.429146 2 O dyy 73 0.429146 2 O dzz
19 0.238157 1 C dyy 21 -0.238157 1 C dzz
83 -0.182064 2 O fxyy 85 0.182064 2 O fxzz
25 -0.057643 1 C dyy 27 0.057643 1 C dzz
Vector 57 Occ=0.000000D+00 E= 2.755116D+00
MO Center= -4.6D-01, 3.0D-16, 2.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.845533 1 C fxyz 72 -0.858291 2 O dyz
20 0.476313 1 C dyz 84 -0.364128 2 O fxyz
26 -0.115286 1 C dyz 78 0.083702 2 O dyz
32 0.076489 1 C dyz
Vector 58 Occ=0.000000D+00 E= 2.950067D+00
MO Center= -8.0D-01, -6.6D-15, 7.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.245427 1 C fxxy 11 -1.849839 1 C py
40 1.302090 1 C fyyy 42 1.302091 1 C fyzz
14 1.203109 1 C py 23 1.186902 1 C dxy
17 -1.130384 1 C dxy 36 -0.865056 1 C fxxz
12 0.712655 1 C pz 57 -0.663560 2 O py
Vector 59 Occ=0.000000D+00 E= 2.950067D+00
MO Center= -8.0D-01, -5.9D-15, 1.7D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.245427 1 C fxxz 12 -1.849839 1 C pz
41 1.302091 1 C fyyz 43 1.302090 1 C fzzz
15 1.203109 1 C pz 24 1.186902 1 C dxz
18 -1.130384 1 C dxz 35 0.865056 1 C fxxy
11 -0.712655 1 C py 58 -0.663560 2 O pz
Vector 60 Occ=0.000000D+00 E= 2.968005D+00
MO Center= -6.9D-01, 1.0D-14, -4.3D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042014 1 C dyz 26 -1.443560 1 C dyz
38 -1.083845 1 C fxyz 32 0.362343 1 C dyz
72 0.205166 2 O dyz 84 -0.147341 2 O fxyz
78 0.139529 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.968005D+00
MO Center= -6.9D-01, 1.8D-15, -6.4D-16, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021007 1 C dyy 21 -1.021007 1 C dzz
25 -0.721780 1 C dyy 27 0.721780 1 C dzz
37 -0.541923 1 C fxyy 39 0.541923 1 C fxzz
31 0.181171 1 C dyy 33 -0.181171 1 C dzz
71 0.102583 2 O dyy 73 -0.102583 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.186554D+00
MO Center= -5.1D-01, 1.4D-15, 6.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.353293 1 C pz 24 2.193292 1 C dxz
41 -1.981578 1 C fyyz 43 -1.981576 1 C fzzz
58 -1.661115 2 O pz 76 1.519895 2 O dxz
18 -1.321831 1 C dxz 15 0.441975 1 C pz
82 -0.417430 2 O fxxz 30 0.284110 1 C dxz
Vector 63 Occ=0.000000D+00 E= 3.186554D+00
MO Center= -5.1D-01, -1.0D-14, 2.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.353293 1 C py 23 2.193292 1 C dxy
40 -1.981576 1 C fyyy 42 -1.981578 1 C fyzz
57 -1.661115 2 O py 75 1.519895 2 O dxy
17 -1.321831 1 C dxy 14 0.441975 1 C py
81 -0.417430 2 O fxxy 29 0.284110 1 C dxy
Vector 64 Occ=0.000000D+00 E= 3.214985D+00
MO Center= -1.0D+00, 9.1D-15, -7.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.681199 1 C s 3 -23.022377 1 C s
22 -13.607505 1 C dxx 25 -12.405541 1 C dyy
27 -12.405541 1 C dzz 49 4.059770 2 O s
5 3.405458 1 C s 6 3.003016 1 C s
28 -2.793512 1 C dxx 31 -2.721852 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.531168D+00
MO Center= -9.1D-02, -9.0D-15, 1.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.155582 1 C px 48 -10.373039 2 O s
56 6.152087 2 O px 53 5.901658 2 O px
22 5.279334 1 C dxx 3 4.856984 1 C s
4 3.945710 1 C s 68 -3.575410 2 O dxx
47 3.475304 2 O s 46 -2.666510 2 O s
Vector 66 Occ=0.000000D+00 E= 3.540829D+00
MO Center= -3.4D-01, 4.2D-15, -5.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.904790 1 C fxxz 35 -2.344098 1 C fxxy
70 1.905577 2 O dxz 55 -1.617931 2 O pz
69 -1.537757 2 O dxy 24 1.389755 1 C dxz
54 1.305633 2 O py 23 -1.121500 1 C dxy
18 0.753239 1 C dxz 17 -0.607847 1 C dxy
Vector 67 Occ=0.000000D+00 E= 3.540829D+00
MO Center= -3.4D-01, 6.2D-15, 5.4D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.904790 1 C fxxy 36 2.344098 1 C fxxz
69 1.905577 2 O dxy 54 -1.617931 2 O py
70 1.537757 2 O dxz 23 1.389755 1 C dxy
55 -1.305633 2 O pz 24 1.121500 1 C dxz
17 0.753239 1 C dxy 18 0.607847 1 C dxz
Vector 68 Occ=0.000000D+00 E= 3.753005D+00
MO Center= -4.3D-01, -6.2D-16, 3.1D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.931436 2 O s 10 -11.454377 1 C px
47 9.158959 2 O s 4 -8.266641 1 C s
56 -8.274986 2 O px 5 -7.218012 1 C s
22 -4.838221 1 C dxx 37 4.139897 1 C fxyy
39 4.139897 1 C fxzz 49 4.021669 2 O s
Vector 69 Occ=0.000000D+00 E= 4.705214D+00
MO Center= -3.1D-01, 9.8D-17, -4.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.676597 1 C s 3 -11.365567 1 C s
25 -7.147863 1 C dyy 27 -7.147863 1 C dzz
53 5.587565 2 O px 22 -4.374097 1 C dxx
47 -3.965697 2 O s 34 3.657823 1 C fxxx
68 -2.903692 2 O dxx 49 -2.681883 2 O s
Vector 70 Occ=0.000000D+00 E= 4.967509D+00
MO Center= 4.8D-01, -1.0D-17, 1.3D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.183181 2 O fyzz 87 -0.939319 2 O fyyz
86 -0.727728 2 O fyyy 89 0.313107 2 O fzzz
42 -0.285401 1 C fyzz 41 0.122794 1 C fyyz
40 0.095133 1 C fyyy 43 -0.040931 1 C fzzz
Vector 71 Occ=0.000000D+00 E= 4.967509D+00
MO Center= 4.8D-01, -1.5D-18, -2.3D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.183181 2 O fyyz 88 0.939319 2 O fyzz
89 -0.727728 2 O fzzz 86 -0.313107 2 O fyyy
41 -0.285401 1 C fyyz 42 -0.122794 1 C fyzz
43 0.095133 1 C fzzz 40 0.040931 1 C fyyy
Vector 72 Occ=0.000000D+00 E= 5.378481D+00
MO Center= 3.7D-01, -1.3D-16, 1.4D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.053370 2 O fxyz 38 1.679096 1 C fxyz
66 -0.323620 2 O dyz 20 0.240782 1 C dyz
26 0.199705 1 C dyz 78 -0.163434 2 O dyz
72 -0.118282 2 O dyz 32 0.038996 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.378481D+00
MO Center= 3.7D-01, 5.0D-17, 1.6D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026685 2 O fxyy 85 -2.026685 2 O fxzz
37 0.839548 1 C fxyy 39 -0.839548 1 C fxzz
65 -0.161810 2 O dyy 67 0.161810 2 O dzz
19 0.120391 1 C dyy 21 -0.120391 1 C dzz
25 0.099852 1 C dyy 27 -0.099852 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.711826D+00
MO Center= 5.0D-01, 4.3D-16, -1.3D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.436123 2 O pz 87 -2.212323 2 O fyyz
89 -2.212322 2 O fzzz 82 -2.021167 2 O fxxz
58 -1.836322 2 O pz 15 0.933988 1 C pz
30 0.832501 1 C dxz 76 0.587089 2 O dxz
52 0.531749 2 O pz 64 -0.364477 2 O dxz
Vector 75 Occ=0.000000D+00 E= 5.711826D+00
MO Center= 5.0D-01, -1.6D-14, -4.3D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.436123 2 O py 86 -2.212322 2 O fyyy
88 -2.212323 2 O fyzz 81 -2.021167 2 O fxxy
57 -1.836322 2 O py 14 0.933988 1 C py
29 0.832501 1 C dxy 75 0.587089 2 O dxy
51 0.531749 2 O py 63 -0.364477 2 O dxy
Vector 76 Occ=0.000000D+00 E= 5.972778D+00
MO Center= 4.5D-01, 2.0D-15, 1.2D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.520735 1 C s 47 -7.335943 2 O s
48 -5.616435 2 O s 53 -5.105398 2 O px
4 -4.817581 1 C s 46 4.359857 2 O s
13 4.305647 1 C px 56 3.630638 2 O px
71 2.502823 2 O dyy 73 2.502823 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.156466D+00
MO Center= 2.2D-01, -5.7D-17, -2.4D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.929490 2 O fxxy 35 -1.578404 1 C fxxy
63 -1.354115 2 O dxy 82 -1.037170 2 O fxxz
36 0.848449 1 C fxxz 17 -0.831691 1 C dxy
64 0.727885 2 O dxz 18 0.447064 1 C dxz
14 -0.316005 1 C py 75 -0.264797 2 O dxy
Vector 78 Occ=0.000000D+00 E= 6.156466D+00
MO Center= 2.2D-01, -3.2D-16, -8.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.929490 2 O fxxz 36 -1.578404 1 C fxxz
64 -1.354115 2 O dxz 81 1.037170 2 O fxxy
35 -0.848449 1 C fxxy 18 -0.831691 1 C dxz
63 -0.727885 2 O dxy 17 -0.447064 1 C dxy
15 -0.316005 1 C pz 76 -0.264797 2 O dxz
Vector 79 Occ=0.000000D+00 E= 6.221392D+00
MO Center= 5.0D-01, -8.4D-17, 3.7D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041889 2 O dyz 72 -1.379698 2 O dyz
84 0.793514 2 O fxyz 38 0.627483 1 C fxyz
78 0.420432 2 O dyz 32 -0.231851 1 C dyz
26 0.209123 1 C dyz 20 0.046215 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.221393D+00
MO Center= 5.0D-01, 2.8D-16, 4.0D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020945 2 O dyy 67 -1.020945 2 O dzz
71 -0.689849 2 O dyy 73 0.689849 2 O dzz
83 0.396756 2 O fxyy 85 -0.396756 2 O fxzz
37 0.313741 1 C fxyy 39 -0.313741 1 C fxzz
77 0.210216 2 O dyy 79 -0.210216 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424215D+00
MO Center= 7.0D-01, 1.1D-14, 1.3D-14, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.920939 2 O s 46 -20.558268 2 O s
68 -10.982570 2 O dxx 71 -10.984931 2 O dyy
73 -10.984931 2 O dzz 49 3.782597 2 O s
48 3.076508 2 O s 77 -2.022322 2 O dyy
79 -2.022322 2 O dzz 10 -1.966658 1 C px
Vector 82 Occ=0.000000D+00 E= 6.683196D+00
MO Center= 4.4D-01, 1.1D-16, 5.7D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.740574 2 O dxz 82 -2.166506 2 O fxxz
36 2.122179 1 C fxxz 55 -1.769805 2 O pz
24 1.384145 1 C dxz 64 -1.387553 2 O dxz
18 1.230975 1 C dxz 87 1.001632 2 O fyyz
89 1.001632 2 O fzzz 69 0.519940 2 O dxy
Vector 83 Occ=0.000000D+00 E= 6.683196D+00
MO Center= 4.4D-01, 2.1D-15, -4.1D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.740574 2 O dxy 81 -2.166506 2 O fxxy
35 2.122179 1 C fxxy 54 -1.769805 2 O py
23 1.384145 1 C dxy 63 -1.387553 2 O dxy
17 1.230975 1 C dxy 86 1.001632 2 O fyyy
88 1.001632 2 O fyzz 70 -0.519940 2 O dxz
Vector 84 Occ=0.000000D+00 E= 7.077432D+00
MO Center= -9.9D-02, 1.4D-15, 9.6D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.309226 2 O s 4 17.656265 1 C s
46 8.171830 2 O s 3 -5.541929 1 C s
25 -5.038891 1 C dyy 27 -5.038891 1 C dzz
71 4.429224 2 O dyy 73 4.429224 2 O dzz
22 -3.989590 1 C dxx 34 2.584059 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.473878D+00
MO Center= 4.0D-02, 1.9D-16, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.177690 2 O s 53 6.973755 2 O px
68 -5.961179 2 O dxx 46 -4.698601 2 O s
22 4.352976 1 C dxx 3 4.030971 1 C s
48 -3.616896 2 O s 4 -3.297413 1 C s
83 -2.918438 2 O fxyy 85 -2.918438 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.093551D+00
MO Center= -4.4D-01, 1.4D-16, 1.7D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.056695 1 C s 47 9.486445 2 O s
22 -6.684276 1 C dxx 25 -6.401572 1 C dyy
27 -6.401572 1 C dzz 3 -5.099786 1 C s
46 -4.466373 2 O s 16 -3.383357 1 C dxx
68 -2.725650 2 O dxx 19 -2.656282 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644107D+01
MO Center= 4.9D-01, 1.1D-16, 8.0D-17, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.942425 2 O s 71 -5.757491 2 O dyy
73 -5.757491 2 O dzz 68 -5.663589 2 O dxx
65 -3.311296 2 O dyy 67 -3.311296 2 O dzz
62 -3.243521 2 O dxx 46 -2.417400 2 O s
49 1.987267 2 O s 45 -1.859478 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444784D+01
MO Center= -6.6D-01, 1.6D-19, 4.5D-19, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.075844 1 C s 2 -3.831873 1 C s
16 -2.690540 1 C dxx 19 -2.604583 1 C dyy
21 -2.604583 1 C dzz 4 2.445296 1 C s
22 -2.014854 1 C dxx 25 -1.773097 1 C dyy
27 -1.773097 1 C dzz 1 1.663871 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142442D+01
MO Center= 4.9D-01, -2.8D-18, -1.5D-18, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449206 2 O s 45 -4.182570 2 O s
47 -2.833619 2 O s 65 -2.741857 2 O dyy
67 -2.741857 2 O dzz 62 -2.723668 2 O dxx
44 1.709541 2 O s 48 1.266209 2 O s
49 1.045035 2 O s 77 -0.426532 2 O dyy
center of mass
--------------
x = -0.00024734 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.623679397520 0.000000000000
0.000000000000 0.000000000000 31.623679397520
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.064174 0.032647 0.032647 -0.001120
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -9.245114 -12.529555 -12.529555 15.813996
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.741992 -3.870996 -3.870996 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -7.741992 -3.870996 -3.870996 0.000000
Line search:
step= 1.00 grad=-8.0D-07 hess= 8.1D-07 energy= -113.351104 mode=accept
new step= 1.00 predicted energy= -113.351104
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 -0.64946483 0.00000000 0.00000000
2 O 8.0000 0.48702454 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
O 15.994910
Effective nuclear repulsion energy (a.u.) 22.3499740760
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0011199088 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
Time after variat. SCF: 12.4
Time prior to 1st pass: 12.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256288
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -113.3511038000 -1.36D+02 1.42D-05 1.30D-06 12.8
d= 0,ls=0.0,diis 2 -113.3511027850 1.02D-06 1.14D-05 1.28D-05 13.3
d= 0,ls=0.0,diis 3 -113.3511039077 -1.12D-06 8.44D-07 1.91D-08 13.6
d= 0,ls=0.0,diis 4 -113.3511039100 -2.29D-09 1.14D-08 1.08D-12 14.0
Total DFT energy = -113.351103910014
One electron energy = -198.046038266099
Coulomb energy = 76.216296546269
Exchange-Corr. energy = -13.871336266226
Nuclear repulsion energy = 22.349974076043
Numeric. integr. density = 14.000000014770
Total iterative time = 1.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888596D+01
MO Center= 4.9D-01, 3.9D-19, 1.2D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631812 2 O s 44 0.436190 2 O s
47 -0.105429 2 O s 46 0.098354 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002970D+01
MO Center= -6.5D-01, -1.9D-17, -4.2D-18, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598366 1 C s 1 0.468201 1 C s
3 0.101592 1 C s 4 -0.091044 1 C s
Vector 3 Occ=2.000000D+00 E=-1.066199D+00
MO Center= 1.6D-01, 1.2D-15, -2.9D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.333982 2 O s 47 0.331208 2 O s
3 0.217144 1 C s 45 -0.215175 2 O s
7 0.173257 1 C px 50 -0.143737 2 O px
2 -0.114246 1 C s 44 -0.093862 2 O s
10 0.088952 1 C px 4 0.084018 1 C s
Vector 4 Occ=2.000000D+00 E=-5.143943D-01
MO Center= 4.8D-01, -4.4D-16, 9.2D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369878 2 O px 3 -0.280844 1 C s
47 0.273444 2 O s 48 0.264390 2 O s
4 -0.246434 1 C s 53 0.230570 2 O px
46 0.218202 2 O s 2 0.139812 1 C s
45 -0.126458 2 O s 7 -0.094754 1 C px
Vector 5 Occ=2.000000D+00 E=-4.280315D-01
MO Center= 1.8D-01, -4.5D-16, -9.2D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.398444 2 O pz 55 0.315304 2 O pz
9 0.232899 1 C pz 58 0.172584 2 O pz
12 0.162807 1 C pz 51 0.131931 2 O py
54 0.104403 2 O py 8 0.077117 1 C py
57 0.057146 2 O py 11 0.053908 1 C py
Vector 6 Occ=2.000000D+00 E=-4.280315D-01
MO Center= 1.8D-01, -5.1D-15, 1.8D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.398444 2 O py 54 0.315304 2 O py
8 0.232899 1 C py 57 0.172584 2 O py
11 0.162807 1 C py 52 -0.131931 2 O pz
55 -0.104403 2 O pz 9 -0.077117 1 C pz
58 -0.057146 2 O pz 12 -0.053908 1 C pz
Vector 7 Occ=2.000000D+00 E=-3.314747D-01
MO Center= -8.6D-01, 5.7D-15, -1.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.340152 1 C px 4 -0.300027 1 C s
3 -0.258543 1 C s 10 0.246055 1 C px
5 -0.235116 1 C s 50 -0.219079 2 O px
2 0.144242 1 C s 53 -0.115034 2 O px
13 0.089061 1 C px 56 -0.081535 2 O px
Vector 8 Occ=0.000000D+00 E=-7.369977D-02
MO Center= -4.7D-01, -1.0D-15, 1.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.304091 1 C pz 8 0.277587 1 C py
12 -0.272921 1 C pz 15 -0.255661 1 C pz
11 0.249133 1 C py 14 0.233378 1 C py
52 0.225824 2 O pz 51 -0.206141 2 O py
55 0.205520 2 O pz 54 -0.187607 2 O py
Vector 9 Occ=0.000000D+00 E=-7.369977D-02
MO Center= -4.7D-01, -7.3D-16, -5.8D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.304091 1 C py 9 0.277587 1 C pz
11 0.272921 1 C py 14 0.255661 1 C py
12 0.249133 1 C pz 15 0.233378 1 C pz
51 -0.225824 2 O py 52 -0.206141 2 O pz
54 -0.205520 2 O py 55 -0.187607 2 O pz
Vector 10 Occ=0.000000D+00 E= 1.050217D-02
MO Center= -4.5D-02, 5.5D-15, 1.5D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.933476 1 C s 49 -1.459991 2 O s
28 -0.970441 1 C dxx 31 -0.856824 1 C dyy
33 -0.856824 1 C dzz 48 -0.849972 2 O s
59 0.651684 2 O px 56 0.593928 2 O px
4 0.475328 1 C s 10 0.460905 1 C px
Vector 11 Occ=0.000000D+00 E= 4.997992D-02
MO Center= 3.3D-01, 4.6D-16, 5.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.046846 1 C s 5 2.979234 1 C s
48 -1.536356 2 O s 59 1.528513 2 O px
31 0.851747 1 C dyy 33 0.851747 1 C dzz
28 0.761013 1 C dxx 74 -0.761874 2 O dxx
13 0.696578 1 C px 56 0.592213 2 O px
Vector 12 Occ=0.000000D+00 E= 5.652217D-02
MO Center= 6.4D-01, -4.9D-15, -1.8D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.488943 2 O py 14 -0.791684 1 C py
29 -0.603271 1 C dxy 75 -0.345573 2 O dxy
61 -0.331723 2 O pz 57 0.289649 2 O py
15 0.176380 1 C pz 11 -0.147329 1 C py
8 -0.140949 1 C py 30 0.134403 1 C dxz
Vector 13 Occ=0.000000D+00 E= 5.652217D-02
MO Center= 6.4D-01, 4.6D-16, -1.7D-14, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.488943 2 O pz 15 -0.791684 1 C pz
30 -0.603271 1 C dxz 76 -0.345573 2 O dxz
60 0.331723 2 O py 58 0.289649 2 O pz
14 -0.176380 1 C py 12 -0.147329 1 C pz
9 -0.140949 1 C pz 29 -0.134403 1 C dxy
Vector 14 Occ=0.000000D+00 E= 1.014797D-01
MO Center= 1.6D-01, -4.8D-15, 3.4D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.062494 2 O s 5 -4.322932 1 C s
6 -3.394848 1 C s 59 -3.111930 2 O px
13 -1.738461 1 C px 28 -1.152822 1 C dxx
56 -0.826354 2 O px 77 -0.778106 2 O dyy
79 -0.778106 2 O dzz 4 -0.710193 1 C s
Vector 15 Occ=0.000000D+00 E= 1.773261D-01
MO Center= -6.3D-01, -5.1D-15, 1.1D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.724131 1 C dyz 72 0.053897 2 O dyz
20 0.050852 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.773263D-01
MO Center= -6.3D-01, 5.2D-16, 6.7D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.862065 1 C dyy 33 -0.862065 1 C dzz
71 0.026948 2 O dyy 73 -0.026948 2 O dzz
19 0.025426 1 C dyy 21 -0.025426 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.058918D-01
MO Center= -1.4D+00, 1.4D-14, 4.4D-16, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.755687 1 C s 28 -4.384736 1 C dxx
31 -3.204406 1 C dyy 33 -3.204406 1 C dzz
5 -2.856090 1 C s 4 1.676558 1 C s
13 -1.179196 1 C px 56 1.174724 2 O px
3 -0.945531 1 C s 25 -0.904653 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.156604D-01
MO Center= -1.4D+00, 2.8D-15, 1.2D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.184501 1 C dxz 58 -0.775239 2 O pz
12 0.667877 1 C pz 76 0.295823 2 O dxz
29 -0.168349 1 C dxy 52 -0.167591 2 O pz
9 0.165727 1 C pz 36 -0.131610 1 C fxxz
41 -0.094531 1 C fyyz 43 -0.094531 1 C fzzz
Vector 19 Occ=0.000000D+00 E= 2.156604D-01
MO Center= -1.4D+00, 1.4D-14, 5.6D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.184501 1 C dxy 57 -0.775239 2 O py
11 0.667877 1 C py 75 0.295823 2 O dxy
30 0.168349 1 C dxz 51 -0.167591 2 O py
8 0.165727 1 C py 35 -0.131610 1 C fxxy
40 -0.094531 1 C fyyy 42 -0.094531 1 C fyzz
Vector 20 Occ=0.000000D+00 E= 2.432179D-01
MO Center= -2.0D-02, -7.9D-15, -3.4D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.565347 2 O s 48 -6.294353 2 O s
59 -3.396545 2 O px 31 -2.782853 1 C dyy
33 -2.782853 1 C dzz 13 2.704098 1 C px
77 -2.258732 2 O dyy 79 -2.258732 2 O dzz
74 -1.563712 2 O dxx 5 1.173692 1 C s
Vector 21 Occ=0.000000D+00 E= 2.962752D-01
MO Center= 1.6D-01, -4.7D-15, -1.9D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.372529 1 C pz 30 2.177028 1 C dxz
61 -1.852531 2 O pz 76 1.152802 2 O dxz
58 -1.137538 2 O pz 12 -0.647822 1 C pz
14 0.264950 1 C py 9 -0.219875 1 C pz
24 0.181926 1 C dxz 29 0.171030 1 C dxy
Vector 22 Occ=0.000000D+00 E= 2.962752D-01
MO Center= 1.6D-01, -1.9D-14, 4.4D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.372529 1 C py 29 2.177028 1 C dxy
60 -1.852531 2 O py 75 1.152802 2 O dxy
57 -1.137538 2 O py 11 -0.647822 1 C py
15 -0.264950 1 C pz 8 -0.219875 1 C py
23 0.181926 1 C dxy 30 -0.171030 1 C dxz
Vector 23 Occ=0.000000D+00 E= 3.101777D-01
MO Center= 1.2D+00, 1.3D-14, 1.2D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.399982 1 C s 48 -13.770027 2 O s
13 9.435304 1 C px 56 4.542673 2 O px
74 -4.530859 2 O dxx 49 -4.269170 2 O s
28 2.808337 1 C dxx 77 -2.660459 2 O dyy
79 -2.660459 2 O dzz 4 2.533299 1 C s
Vector 24 Occ=0.000000D+00 E= 3.510271D-01
MO Center= -6.3D-01, -7.2D-15, 9.8D-16, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.301471 2 O s 5 -6.336684 1 C s
13 -5.153732 1 C px 6 -4.274135 1 C s
74 -2.009924 2 O dxx 59 -1.890915 2 O px
28 -1.749930 1 C dxx 48 1.551744 2 O s
77 -1.289761 2 O dyy 79 -1.289761 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.178040D-01
MO Center= 2.0D-01, 1.5D-14, -1.3D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406745 2 O dyz 32 -1.715069 1 C dyz
66 0.036261 2 O dyz 38 0.031941 1 C fxyz
Vector 26 Occ=0.000000D+00 E= 4.178040D-01
MO Center= 2.0D-01, -4.4D-15, -1.1D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203373 2 O dyy 79 -1.203373 2 O dzz
31 -0.857534 1 C dyy 33 0.857534 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.306742D-01
MO Center= 9.7D-01, -1.2D-14, 5.8D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.627443 2 O dxz 12 1.023796 1 C pz
75 0.698483 2 O dxy 15 0.626667 1 C pz
61 -0.605535 2 O pz 30 -0.391991 1 C dxz
55 -0.330868 2 O pz 11 0.272167 1 C py
24 0.168056 1 C dxz 14 0.166594 1 C py
Vector 28 Occ=0.000000D+00 E= 4.306742D-01
MO Center= 9.7D-01, 1.7D-15, 1.7D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.627443 2 O dxy 11 1.023796 1 C py
76 -0.698483 2 O dxz 14 0.626667 1 C py
60 -0.605535 2 O py 29 -0.391991 1 C dxy
54 -0.330868 2 O py 12 -0.272167 1 C pz
23 0.168056 1 C dxy 15 -0.166594 1 C pz
Vector 29 Occ=0.000000D+00 E= 5.151543D-01
MO Center= 1.5D-01, 6.0D-15, 9.9D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.343490 1 C s 48 -11.098208 2 O s
49 10.608115 2 O s 13 8.825031 1 C px
77 -5.899948 2 O dyy 79 -5.899948 2 O dzz
6 -4.492729 1 C s 28 4.023711 1 C dxx
74 -2.738333 2 O dxx 4 -2.496669 1 C s
Vector 30 Occ=0.000000D+00 E= 5.998123D-01
MO Center= -1.2D+00, 1.8D-15, 1.4D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.175249 1 C s 49 7.041942 2 O s
28 -6.068795 1 C dxx 31 -5.618766 1 C dyy
33 -5.618766 1 C dzz 5 3.414211 1 C s
13 -2.900432 1 C px 3 -2.868009 1 C s
22 -2.059183 1 C dxx 25 -1.995937 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.821342D-01
MO Center= 1.5D-01, -2.8D-16, -9.3D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.531927 1 C s 13 8.216232 1 C px
48 -4.185719 2 O s 4 -4.010281 1 C s
56 -3.504960 2 O px 77 -2.967162 2 O dyy
79 -2.967162 2 O dzz 10 -2.781231 1 C px
3 -2.175622 1 C s 28 1.968901 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.444955D-01
MO Center= -3.1D-02, 2.6D-14, 1.9D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.171275 2 O py 14 -3.278799 1 C py
29 -2.870864 1 C dxy 75 -2.721124 2 O dxy
54 -1.248182 2 O py 11 -1.018720 1 C py
60 0.958981 2 O py 58 0.257120 2 O pz
51 -0.252832 2 O py 15 -0.202107 1 C pz
Vector 33 Occ=0.000000D+00 E= 7.444955D-01
MO Center= -3.1D-02, -7.8D-16, 1.4D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.171275 2 O pz 15 -3.278799 1 C pz
30 -2.870864 1 C dxz 76 -2.721124 2 O dxz
55 -1.248182 2 O pz 12 -1.018720 1 C pz
61 0.958981 2 O pz 57 -0.257120 2 O py
52 -0.252832 2 O pz 14 0.202107 1 C py
Vector 34 Occ=0.000000D+00 E= 7.905752D-01
MO Center= -5.0D-01, 5.9D-16, -1.0D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038917 1 C dyz 32 -0.705123 1 C dyz
78 -0.581519 2 O dyz 72 0.105265 2 O dyz
38 0.065552 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.905753D-01
MO Center= -5.0D-01, -1.9D-15, -1.3D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019459 1 C dyy 27 -1.019459 1 C dzz
31 -0.352563 1 C dyy 33 0.352563 1 C dzz
77 -0.290759 2 O dyy 79 0.290759 2 O dzz
71 0.052632 2 O dyy 73 -0.052632 2 O dzz
37 0.032776 1 C fxyy 39 -0.032776 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.070619D-01
MO Center= 8.4D-01, -2.9D-14, -3.0D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.837375 1 C s 48 -21.158681 2 O s
13 12.418346 1 C px 49 -11.633642 2 O s
56 11.468596 2 O px 4 8.260454 1 C s
74 -4.634948 2 O dxx 10 4.464435 1 C px
6 3.903911 1 C s 59 2.530652 2 O px
Vector 37 Occ=0.000000D+00 E= 9.527861D-01
MO Center= -6.9D-01, 4.2D-15, -9.5D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.719879 1 C py 23 2.518280 1 C dxy
75 2.322163 2 O dxy 57 -2.182075 2 O py
60 -0.869595 2 O py 29 0.674046 1 C dxy
15 -0.462641 1 C pz 35 0.454105 1 C fxxy
8 0.444669 1 C py 24 -0.428350 1 C dxz
Vector 38 Occ=0.000000D+00 E= 9.527861D-01
MO Center= -6.9D-01, -4.9D-16, -3.0D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.719879 1 C pz 24 2.518280 1 C dxz
76 2.322163 2 O dxz 58 -2.182075 2 O pz
61 -0.869595 2 O pz 30 0.674046 1 C dxz
14 0.462641 1 C py 36 0.454105 1 C fxxz
9 0.444669 1 C pz 23 0.428350 1 C dxy
Vector 39 Occ=0.000000D+00 E= 1.071684D+00
MO Center= 5.8D-01, 2.7D-15, -2.1D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.389508 2 O s 77 -5.423607 2 O dyy
79 -5.423607 2 O dzz 5 4.990932 1 C s
74 -3.778114 2 O dxx 6 -3.498066 1 C s
13 2.981470 1 C px 46 -2.300052 2 O s
68 -1.638468 2 O dxx 4 -1.569953 1 C s
Vector 40 Occ=0.000000D+00 E= 1.170441D+00
MO Center= -6.5D-01, 2.3D-15, 5.6D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.059474 2 O s 4 5.719189 1 C s
74 3.008892 2 O dxx 25 -2.770336 1 C dyy
27 -2.770336 1 C dzz 53 2.708021 2 O px
56 -2.396384 2 O px 3 -2.377871 1 C s
48 2.006662 2 O s 47 -1.914234 2 O s
Vector 41 Occ=0.000000D+00 E= 1.218085D+00
MO Center= -1.1D-01, -8.4D-15, 7.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.015933 1 C py 75 2.137741 2 O dxy
23 1.862573 1 C dxy 57 -1.830284 2 O py
8 -1.089601 1 C py 40 -0.909369 1 C fyyy
42 -0.909369 1 C fyzz 35 -0.834877 1 C fxxy
54 -0.390678 2 O py 12 -0.387375 1 C pz
Vector 42 Occ=0.000000D+00 E= 1.218085D+00
MO Center= -1.1D-01, 7.7D-16, 1.2D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.015933 1 C pz 76 2.137741 2 O dxz
24 1.862573 1 C dxz 58 -1.830284 2 O pz
9 -1.089601 1 C pz 41 -0.909369 1 C fyyz
43 -0.909369 1 C fzzz 36 -0.834877 1 C fxxz
55 -0.390678 2 O pz 11 0.387375 1 C py
Vector 43 Occ=0.000000D+00 E= 1.434302D+00
MO Center= -1.1D+00, 2.0D-15, -7.5D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.325513 1 C s 3 7.147633 1 C s
4 -6.606816 1 C s 22 6.583366 1 C dxx
25 6.215227 1 C dyy 27 6.215227 1 C dzz
6 -5.770356 1 C s 49 -5.631640 2 O s
28 5.045707 1 C dxx 31 4.795677 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.626143D+00
MO Center= 3.4D-01, 6.0D-16, 5.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933604 2 O dyy 73 -0.933604 2 O dzz
77 -0.535125 2 O dyy 79 0.535125 2 O dzz
31 0.340265 1 C dyy 33 -0.340265 1 C dzz
25 -0.273562 1 C dyy 27 0.273562 1 C dzz
37 0.245545 1 C fxyy 39 -0.245545 1 C fxzz
Vector 45 Occ=0.000000D+00 E= 1.626143D+00
MO Center= 3.4D-01, 1.3D-15, 2.9D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867209 2 O dyz 78 -1.070251 2 O dyz
32 0.680530 1 C dyz 26 -0.547124 1 C dyz
38 0.491091 1 C fxyz 20 0.037367 1 C dyz
84 -0.029614 2 O fxyz
Vector 46 Occ=0.000000D+00 E= 1.723862D+00
MO Center= 1.3D-01, -1.0D-15, -5.3D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.702679 2 O s 4 -18.310764 1 C s
10 -15.159897 1 C px 56 -13.928642 2 O px
5 -10.564897 1 C s 49 8.053665 2 O s
22 -5.742444 1 C dxx 53 -4.035537 2 O px
74 3.177313 2 O dxx 6 -3.087550 1 C s
Vector 47 Occ=0.000000D+00 E= 1.845145D+00
MO Center= 3.6D-01, -5.5D-16, 2.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.288460 2 O dxy 23 2.160170 1 C dxy
57 -1.901250 2 O py 11 1.424709 1 C py
75 0.733396 2 O dxy 14 0.650773 1 C py
29 0.350144 1 C dxy 54 0.318517 2 O py
17 -0.195561 1 C dxy 51 -0.195668 2 O py
Vector 48 Occ=0.000000D+00 E= 1.845145D+00
MO Center= 3.6D-01, -5.1D-16, -2.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.288460 2 O dxz 24 2.160170 1 C dxz
58 -1.901250 2 O pz 12 1.424709 1 C pz
76 0.733396 2 O dxz 15 0.650773 1 C pz
30 0.350144 1 C dxz 55 0.318517 2 O pz
18 -0.195561 1 C dxz 52 -0.195668 2 O pz
Vector 49 Occ=0.000000D+00 E= 2.134053D+00
MO Center= 4.0D-01, 5.1D-15, 1.3D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.553809 1 C s 48 -11.133432 2 O s
13 8.052622 1 C px 4 6.146088 1 C s
49 -4.702294 2 O s 56 4.671860 2 O px
47 -2.644049 2 O s 3 -2.226004 1 C s
77 -1.898612 2 O dyy 79 -1.898612 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.227280D+00
MO Center= 1.7D-01, -1.1D-15, -8.2D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.621144 2 O pz 58 -2.480283 2 O pz
15 1.471072 1 C pz 30 1.465171 1 C dxz
52 -1.096633 2 O pz 24 -0.984189 1 C dxz
87 -0.859919 2 O fyyz 89 -0.859919 2 O fzzz
76 0.811551 2 O dxz 82 -0.815325 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.227280D+00
MO Center= 1.7D-01, -4.5D-15, -7.3D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.621144 2 O py 57 -2.480283 2 O py
14 1.471072 1 C py 29 1.465171 1 C dxy
51 -1.096633 2 O py 23 -0.984189 1 C dxy
86 -0.859919 2 O fyyy 88 -0.859919 2 O fyzz
75 0.811551 2 O dxy 81 -0.815325 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.571047D+00
MO Center= -6.4D-01, 8.3D-16, 2.0D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.289757 1 C fyyz 43 -0.763255 1 C fzzz
42 -0.568278 1 C fyzz 40 0.189427 1 C fyyy
87 0.114291 2 O fyyz 89 -0.038097 2 O fzzz
88 -0.028365 2 O fyzz
Vector 53 Occ=0.000000D+00 E= 2.571047D+00
MO Center= -6.4D-01, -7.1D-16, 2.4D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.289757 1 C fyzz 40 -0.763255 1 C fyyy
41 0.568278 1 C fyyz 43 -0.189427 1 C fzzz
88 0.114291 2 O fyzz 86 -0.038097 2 O fyyy
87 0.028365 2 O fyyz
Vector 54 Occ=0.000000D+00 E= 2.706933D+00
MO Center= 7.9D-01, -1.1D-15, -3.9D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.957254 2 O s 49 6.944174 2 O s
46 -5.521567 2 O s 71 -4.853231 2 O dyy
73 -4.853231 2 O dzz 68 -4.752358 2 O dxx
48 4.181193 2 O s 5 3.986424 1 C s
77 -3.946654 2 O dyy 79 -3.946654 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.733262D+00
MO Center= -6.4D-01, 3.2D-15, 3.9D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.484171 1 C s 3 -10.258442 1 C s
25 -6.778261 1 C dyy 27 -6.778261 1 C dzz
53 4.616787 2 O px 22 -3.488131 1 C dxx
56 -3.104240 2 O px 48 2.982402 2 O s
5 -2.611331 1 C s 49 -2.470399 2 O s
Vector 56 Occ=0.000000D+00 E= 2.755087D+00
MO Center= -4.6D-01, 3.6D-16, -1.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.922753 1 C fxyy 39 -1.922753 1 C fxzz
71 -0.429133 2 O dyy 73 0.429133 2 O dzz
19 0.238175 1 C dyy 21 -0.238175 1 C dzz
83 -0.182079 2 O fxyy 85 0.182079 2 O fxzz
25 -0.057664 1 C dyy 27 0.057664 1 C dzz
Vector 57 Occ=0.000000D+00 E= 2.755087D+00
MO Center= -4.6D-01, -3.5D-16, 1.9D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.845505 1 C fxyz 72 -0.858266 2 O dyz
20 0.476350 1 C dyz 84 -0.364157 2 O fxyz
26 -0.115328 1 C dyz 78 0.083699 2 O dyz
32 0.076503 1 C dyz
Vector 58 Occ=0.000000D+00 E= 2.950050D+00
MO Center= -8.0D-01, 4.6D-15, 8.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.229889 1 C fxxz 12 -1.837073 1 C pz
41 1.293106 1 C fyyz 43 1.293105 1 C fzzz
15 1.194812 1 C pz 24 1.178718 1 C dxz
18 -1.122614 1 C dxz 35 0.904211 1 C fxxy
11 -0.744926 1 C py 58 -0.658983 2 O pz
Vector 59 Occ=0.000000D+00 E= 2.950050D+00
MO Center= -8.0D-01, -3.3D-15, 2.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.229889 1 C fxxy 11 -1.837073 1 C py
40 1.293105 1 C fyyy 42 1.293106 1 C fyzz
14 1.194812 1 C py 23 1.178718 1 C dxy
17 -1.122614 1 C dxy 36 -0.904211 1 C fxxz
12 0.744926 1 C pz 57 -0.658983 2 O py
Vector 60 Occ=0.000000D+00 E= 2.967991D+00
MO Center= -6.9D-01, -1.1D-16, -2.6D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042005 1 C dyz 26 -1.443558 1 C dyz
38 -1.083917 1 C fxyz 32 0.362341 1 C dyz
72 0.205179 2 O dyz 84 -0.147332 2 O fxyz
78 0.139529 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.967991D+00
MO Center= -6.9D-01, 7.0D-17, 3.7D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021002 1 C dyy 21 -1.021002 1 C dzz
25 -0.721779 1 C dyy 27 0.721779 1 C dzz
37 -0.541959 1 C fxyy 39 0.541959 1 C fxzz
31 0.181171 1 C dyy 33 -0.181171 1 C dzz
71 0.102590 2 O dyy 73 -0.102590 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.186536D+00
MO Center= -5.1D-01, 8.4D-14, 9.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.553773 1 C pz 11 2.175672 1 C py
24 1.670309 1 C dxz 41 -1.509112 1 C fyyz
43 -1.509111 1 C fzzz 23 1.423010 1 C dxy
40 -1.285678 1 C fyyy 42 -1.285680 1 C fyzz
58 -1.265057 2 O pz 76 1.157512 2 O dxz
Vector 63 Occ=0.000000D+00 E= 3.186536D+00
MO Center= -5.1D-01, -2.9D-14, 2.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.553773 1 C py 12 -2.175672 1 C pz
23 1.670309 1 C dxy 40 -1.509111 1 C fyyy
42 -1.509112 1 C fyzz 24 -1.423010 1 C dxz
41 1.285680 1 C fyyz 43 1.285678 1 C fzzz
57 -1.265057 2 O py 75 1.157512 2 O dxy
Vector 64 Occ=0.000000D+00 E= 3.214976D+00
MO Center= -1.0D+00, -6.0D-14, -1.3D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.680961 1 C s 3 -23.022530 1 C s
22 -13.607715 1 C dxx 25 -12.405597 1 C dyy
27 -12.405597 1 C dzz 49 4.059889 2 O s
5 3.405345 1 C s 6 3.002969 1 C s
28 -2.793477 1 C dxx 31 -2.721841 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.531117D+00
MO Center= -9.1D-02, 4.3D-15, -3.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.155169 1 C px 48 -10.372502 2 O s
56 6.151807 2 O px 53 5.901488 2 O px
22 5.278782 1 C dxx 3 4.856362 1 C s
4 3.946344 1 C s 68 -3.575436 2 O dxx
47 3.475681 2 O s 46 -2.666605 2 O s
Vector 66 Occ=0.000000D+00 E= 3.540795D+00
MO Center= -3.4D-01, -2.7D-15, 1.6D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.727368 1 C fxxy 69 2.445178 2 O dxy
54 -2.076078 2 O py 23 1.783366 1 C dxy
17 0.966465 1 C dxy 11 0.740106 1 C py
40 -0.489917 1 C fyyy 42 -0.489917 1 C fyzz
81 0.439562 2 O fxxy 29 -0.339195 1 C dxy
Vector 67 Occ=0.000000D+00 E= 3.540795D+00
MO Center= -3.4D-01, 1.5D-16, 5.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.727368 1 C fxxz 70 2.445178 2 O dxz
55 -2.076078 2 O pz 24 1.783366 1 C dxz
18 0.966465 1 C dxz 12 0.740106 1 C pz
41 -0.489917 1 C fyyz 43 -0.489917 1 C fzzz
82 0.439562 2 O fxxz 30 -0.339195 1 C dxz
Vector 68 Occ=0.000000D+00 E= 3.752979D+00
MO Center= -4.3D-01, 6.6D-17, -1.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.931831 2 O s 10 -11.454813 1 C px
47 9.158716 2 O s 4 -8.267323 1 C s
56 -8.275204 2 O px 5 -7.218098 1 C s
22 -4.838297 1 C dxx 37 4.139947 1 C fxyy
39 4.139947 1 C fxzz 49 4.021741 2 O s
Vector 69 Occ=0.000000D+00 E= 4.705174D+00
MO Center= -3.1D-01, -9.8D-16, -4.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.676469 1 C s 3 -11.365545 1 C s
25 -7.147827 1 C dyy 27 -7.147827 1 C dzz
53 5.587503 2 O px 22 -4.374070 1 C dxx
47 -3.965617 2 O s 34 3.657798 1 C fxxx
68 -2.903669 2 O dxx 49 -2.681892 2 O s
Vector 70 Occ=0.000000D+00 E= 4.967420D+00
MO Center= 4.8D-01, -8.5D-18, -1.9D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.342949 2 O fyzz 86 -0.780984 2 O fyyy
87 0.398986 2 O fyyz 42 -0.306294 1 C fyzz
89 -0.132996 2 O fzzz 40 0.102098 1 C fyyy
41 -0.052160 1 C fyyz
Vector 71 Occ=0.000000D+00 E= 4.967420D+00
MO Center= 4.8D-01, 1.3D-16, -9.9D-18, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.342949 2 O fyyz 89 -0.780984 2 O fzzz
88 -0.398986 2 O fyzz 41 -0.306294 1 C fyyz
86 0.132996 2 O fyyy 43 0.102098 1 C fzzz
42 0.052160 1 C fyzz
Vector 72 Occ=0.000000D+00 E= 5.378397D+00
MO Center= 3.7D-01, 3.1D-16, 1.5D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.053360 2 O fxyz 38 1.679115 1 C fxyz
66 -0.323639 2 O dyz 20 0.240784 1 C dyz
26 0.199703 1 C dyz 78 -0.163440 2 O dyz
72 -0.118270 2 O dyz 32 0.038999 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.378397D+00
MO Center= 3.7D-01, 2.2D-17, -1.2D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026680 2 O fxyy 85 -2.026680 2 O fxzz
37 0.839558 1 C fxyy 39 -0.839558 1 C fxzz
65 -0.161819 2 O dyy 67 0.161819 2 O dzz
19 0.120392 1 C dyy 21 -0.120392 1 C dzz
25 0.099852 1 C dyy 27 -0.099852 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.711728D+00
MO Center= 5.0D-01, 7.0D-16, 1.2D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.432223 2 O pz 87 -2.209799 2 O fyyz
89 -2.209797 2 O fzzz 82 -2.018856 2 O fxxz
58 -1.834248 2 O pz 15 0.932932 1 C pz
30 0.831560 1 C dxz 76 0.586426 2 O dxz
52 0.531125 2 O pz 64 -0.364075 2 O dxz
Vector 75 Occ=0.000000D+00 E= 5.711728D+00
MO Center= 5.0D-01, 8.0D-15, -4.6D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.432223 2 O py 86 -2.209797 2 O fyyy
88 -2.209799 2 O fyzz 81 -2.018856 2 O fxxy
57 -1.834248 2 O py 14 0.932932 1 C py
29 0.831560 1 C dxy 75 0.586426 2 O dxy
51 0.531125 2 O py 63 -0.364075 2 O dxy
Vector 76 Occ=0.000000D+00 E= 5.972684D+00
MO Center= 4.5D-01, 1.1D-16, -2.0D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.520840 1 C s 47 -7.335896 2 O s
48 -5.616496 2 O s 53 -5.105440 2 O px
4 -4.817644 1 C s 46 4.359861 2 O s
13 4.305690 1 C px 56 3.630669 2 O px
71 2.502827 2 O dyy 73 2.502827 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.156367D+00
MO Center= 2.2D-01, 2.3D-16, -7.9D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.699922 2 O fxxy 35 -1.390607 1 C fxxy
82 -1.381527 2 O fxxz 63 -1.193080 2 O dxy
36 1.130146 1 C fxxz 64 0.969616 2 O dxz
17 -0.732730 1 C dxy 18 0.595490 1 C dxz
14 -0.278426 1 C py 75 -0.233304 2 O dxy
Vector 78 Occ=0.000000D+00 E= 6.156367D+00
MO Center= 2.2D-01, 5.7D-16, 6.2D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.699922 2 O fxxz 36 -1.390607 1 C fxxz
81 1.381527 2 O fxxy 64 -1.193080 2 O dxz
35 -1.130146 1 C fxxy 63 -0.969616 2 O dxy
18 -0.732730 1 C dxz 17 -0.595490 1 C dxy
15 -0.278426 1 C pz 76 -0.233304 2 O dxz
Vector 79 Occ=0.000000D+00 E= 6.221274D+00
MO Center= 5.0D-01, 6.9D-17, 1.2D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041886 2 O dyz 72 -1.379711 2 O dyz
84 0.793550 2 O fxyz 38 0.627508 1 C fxyz
78 0.420436 2 O dyz 32 -0.231854 1 C dyz
26 0.209128 1 C dyz 20 0.046217 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.221275D+00
MO Center= 5.0D-01, -6.7D-17, -2.3D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020943 2 O dyy 67 -1.020943 2 O dzz
71 -0.689856 2 O dyy 73 0.689856 2 O dzz
83 0.396774 2 O fxyy 85 -0.396774 2 O fxzz
37 0.313754 1 C fxyy 39 -0.313754 1 C fxzz
77 0.210218 2 O dyy 79 -0.210218 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424127D+00
MO Center= 7.0D-01, -7.7D-15, -7.3D-15, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.920981 2 O s 46 -20.558313 2 O s
68 -10.982583 2 O dxx 71 -10.984958 2 O dyy
73 -10.984958 2 O dzz 49 3.782645 2 O s
48 3.076557 2 O s 77 -2.022352 2 O dyy
79 -2.022352 2 O dzz 10 -1.966693 1 C px
Vector 82 Occ=0.000000D+00 E= 6.683105D+00
MO Center= 4.4D-01, 8.3D-16, -6.7D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.273907 2 O dxy 81 -1.797636 2 O fxxy
35 1.760868 1 C fxxy 70 -1.615725 2 O dxz
54 -1.468453 2 O py 82 1.277310 2 O fxxz
36 -1.251185 1 C fxxz 23 1.148459 1 C dxy
63 -1.151221 2 O dxy 55 1.043409 2 O pz
Vector 83 Occ=0.000000D+00 E= 6.683105D+00
MO Center= 4.4D-01, -2.0D-15, -2.9D-15, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.273907 2 O dxz 82 -1.797636 2 O fxxz
36 1.760868 1 C fxxz 69 1.615725 2 O dxy
55 -1.468453 2 O pz 81 -1.277310 2 O fxxy
35 1.251185 1 C fxxy 24 1.148459 1 C dxz
64 -1.151221 2 O dxz 54 -1.043409 2 O py
Vector 84 Occ=0.000000D+00 E= 7.077365D+00
MO Center= -9.9D-02, -1.1D-15, -5.1D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.309354 2 O s 4 17.656315 1 C s
46 8.171876 2 O s 3 -5.542034 1 C s
25 -5.038908 1 C dyy 27 -5.038908 1 C dzz
71 4.429245 2 O dyy 73 4.429245 2 O dzz
22 -3.989602 1 C dxx 34 2.584109 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.473809D+00
MO Center= 4.0D-02, -2.6D-16, -1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.178071 2 O s 53 6.973923 2 O px
68 -5.961354 2 O dxx 46 -4.698802 2 O s
22 4.352589 1 C dxx 3 4.030642 1 C s
48 -3.616853 2 O s 4 -3.296093 1 C s
83 -2.918502 2 O fxyy 85 -2.918502 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.093506D+00
MO Center= -4.4D-01, -9.5D-17, -3.2D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.057135 1 C s 47 9.485977 2 O s
22 -6.684568 1 C dxx 25 -6.401778 1 C dyy
27 -6.401778 1 C dzz 3 -5.100077 1 C s
46 -4.466099 2 O s 16 -3.383469 1 C dxx
68 -2.725363 2 O dxx 19 -2.656369 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644093D+01
MO Center= 4.9D-01, -9.0D-17, -1.2D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.942583 2 O s 71 -5.757534 2 O dyy
73 -5.757534 2 O dzz 68 -5.663632 2 O dxx
65 -3.311297 2 O dyy 67 -3.311297 2 O dzz
62 -3.243522 2 O dxx 46 -2.417489 2 O s
49 1.987279 2 O s 45 -1.859474 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444781D+01
MO Center= -6.6D-01, -6.6D-19, -8.0D-19, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.075843 1 C s 2 -3.831873 1 C s
16 -2.690541 1 C dxx 19 -2.604583 1 C dyy
21 -2.604583 1 C dzz 4 2.445297 1 C s
22 -2.014856 1 C dxx 25 -1.773098 1 C dyy
27 -1.773098 1 C dzz 1 1.663871 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142422D+01
MO Center= 4.9D-01, 2.6D-19, 7.6D-19, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449204 2 O s 45 -4.182571 2 O s
47 -2.833609 2 O s 65 -2.741858 2 O dyy
67 -2.741858 2 O dzz 62 -2.723670 2 O dxx
44 1.709540 2 O s 48 1.266210 2 O s
49 1.045036 2 O s 77 -0.426533 2 O dyy
center of mass
--------------
x = -0.00024734 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.623679397520 0.000000000000
0.000000000000 0.000000000000 31.623679397520
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.063322 0.032221 0.032221 -0.001120
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -9.244245 -12.529121 -12.529121 15.813996
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -7.741337 -3.870669 -3.870669 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -7.741337 -3.870669 -3.870669 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227311 0.000000 0.000000 0.000590 0.000000 0.000000
2 O 0.920343 0.000000 0.000000 -0.000590 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.28 |
----------------------------------------
| WALL | 0.01 | 0.32 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -113.35110391 -6.7D-08 0.00059 0.00059 0.00032 0.00056 15.8
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 1.13649 -0.00059
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=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
Time after variat. SCF: 16.9
Time prior to 1st pass: 16.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256288
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -113.3511040090 -1.36D+02 1.09D-05 6.86D-07 17.3
d= 0,ls=0.0,diis 2 -113.3511040489 -3.99D-08 2.72D-06 1.28D-07 17.7
Total DFT energy = -113.351104048946
One electron energy = -198.035148596259
Coulomb energy = 76.210294370045
Exchange-Corr. energy = -13.870947684753
Nuclear repulsion energy = 22.344697862021
Numeric. integr. density = 14.000000007343
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888605D+01
MO Center= 4.9D-01, 1.1D-19, 9.2D-20, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631813 2 O s 44 0.436190 2 O s
47 -0.105426 2 O s 46 0.098350 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002982D+01
MO Center= -6.5D-01, -1.4D-17, -1.3D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598368 1 C s 1 0.468201 1 C s
3 0.101585 1 C s 4 -0.091056 1 C s
Vector 3 Occ=2.000000D+00 E=-1.066097D+00
MO Center= 1.6D-01, 2.5D-16, -8.5D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.333988 2 O s 47 0.331347 2 O s
3 0.217087 1 C s 45 -0.215180 2 O s
7 0.173181 1 C px 50 -0.143688 2 O px
2 -0.114209 1 C s 44 -0.093863 2 O s
10 0.088880 1 C px 4 0.083934 1 C s
Vector 4 Occ=2.000000D+00 E=-5.144272D-01
MO Center= 4.8D-01, 1.2D-15, -5.3D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369801 2 O px 3 -0.280912 1 C s
47 0.273346 2 O s 48 0.264253 2 O s
4 -0.246457 1 C s 53 0.230556 2 O px
46 0.218231 2 O s 2 0.139851 1 C s
45 -0.126461 2 O s 7 -0.094701 1 C px
Vector 5 Occ=2.000000D+00 E=-4.279783D-01
MO Center= 1.8D-01, 3.5D-16, -1.1D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.408402 2 O pz 55 0.323203 2 O pz
9 0.238678 1 C pz 58 0.176913 2 O pz
12 0.166873 1 C pz 51 -0.096867 2 O py
54 -0.076659 2 O py 8 -0.056611 1 C py
24 0.046353 1 C dxz 15 0.043250 1 C pz
Vector 6 Occ=2.000000D+00 E=-4.279783D-01
MO Center= 1.8D-01, -2.6D-16, -4.5D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.408402 2 O py 54 0.323203 2 O py
8 0.238678 1 C py 57 0.176913 2 O py
11 0.166873 1 C py 52 0.096867 2 O pz
55 0.076659 2 O pz 9 0.056611 1 C pz
23 0.046353 1 C dxy 14 0.043250 1 C py
Vector 7 Occ=2.000000D+00 E=-3.315144D-01
MO Center= -8.6D-01, -3.2D-15, 2.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.340125 1 C px 4 -0.300099 1 C s
3 -0.258576 1 C s 10 0.245983 1 C px
5 -0.235178 1 C s 50 -0.219176 2 O px
2 0.144238 1 C s 53 -0.115170 2 O px
13 0.089004 1 C px 56 -0.081656 2 O px
Vector 8 Occ=0.000000D+00 E=-7.381621D-02
MO Center= -4.7D-01, -5.6D-16, 2.1D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.406780 1 C pz 12 0.365086 1 C pz
15 0.341893 1 C pz 52 -0.302024 2 O pz
55 -0.274826 2 O pz 58 -0.225990 2 O pz
30 -0.157707 1 C dxz 76 -0.091361 2 O dxz
8 -0.064171 1 C py 11 -0.057594 1 C py
Vector 9 Occ=0.000000D+00 E=-7.381621D-02
MO Center= -4.7D-01, -4.6D-16, 8.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.406780 1 C py 11 0.365086 1 C py
14 0.341893 1 C py 51 -0.302024 2 O py
54 -0.274826 2 O py 57 -0.225990 2 O py
29 -0.157707 1 C dxy 75 -0.091361 2 O dxy
9 0.064171 1 C pz 12 0.057594 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.049676D-02
MO Center= -4.6D-02, 4.5D-15, -1.8D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.933223 1 C s 49 -1.458795 2 O s
28 -0.970421 1 C dxx 31 -0.856908 1 C dyy
33 -0.856908 1 C dzz 48 -0.849368 2 O s
59 0.651353 2 O px 56 0.593504 2 O px
4 0.474667 1 C s 10 0.460613 1 C px
Vector 11 Occ=0.000000D+00 E= 4.997383D-02
MO Center= 3.3D-01, -2.5D-15, -1.6D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.046951 1 C s 5 2.977735 1 C s
48 -1.536119 2 O s 59 1.527704 2 O px
31 0.851419 1 C dyy 33 0.851419 1 C dzz
28 0.760725 1 C dxx 74 -0.761969 2 O dxx
13 0.696486 1 C px 56 0.591865 2 O px
Vector 12 Occ=0.000000D+00 E= 5.652456D-02
MO Center= 6.4D-01, 4.1D-15, 2.5D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.522844 2 O py 14 -0.809438 1 C py
29 -0.617112 1 C dxy 75 -0.353441 2 O dxy
57 0.295996 2 O py 11 -0.150607 1 C py
8 -0.144137 1 C py 61 -0.087473 2 O pz
54 -0.086268 2 O py 23 -0.063929 1 C dxy
Vector 13 Occ=0.000000D+00 E= 5.652456D-02
MO Center= 6.4D-01, 1.1D-15, 1.0D-14, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.522844 2 O pz 15 -0.809438 1 C pz
30 -0.617112 1 C dxz 76 -0.353441 2 O dxz
58 0.295996 2 O pz 12 -0.150607 1 C pz
9 -0.144137 1 C pz 60 0.087473 2 O py
55 -0.086268 2 O pz 24 -0.063929 1 C dxz
Vector 14 Occ=0.000000D+00 E= 1.014666D-01
MO Center= 1.6D-01, 1.8D-15, 1.5D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.057907 2 O s 5 -4.320911 1 C s
6 -3.393673 1 C s 59 -3.111626 2 O px
13 -1.737945 1 C px 28 -1.152449 1 C dxx
56 -0.826244 2 O px 77 -0.777918 2 O dyy
79 -0.777918 2 O dzz 4 -0.709634 1 C s
Vector 15 Occ=0.000000D+00 E= 1.773202D-01
MO Center= -6.3D-01, -7.3D-16, -5.1D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.724065 1 C dyz 72 0.053879 2 O dyz
20 0.050855 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.773204D-01
MO Center= -6.3D-01, 1.4D-15, 6.8D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.862032 1 C dyy 33 -0.862032 1 C dzz
71 0.026940 2 O dyy 73 -0.026940 2 O dzz
19 0.025427 1 C dyy 21 -0.025427 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.058818D-01
MO Center= -1.4D+00, -5.9D-15, -9.4D-15, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.755986 1 C s 28 -4.384196 1 C dxx
31 -3.204622 1 C dyy 33 -3.204622 1 C dzz
5 -2.854556 1 C s 4 1.675151 1 C s
13 -1.177856 1 C px 56 1.173750 2 O px
3 -0.945723 1 C s 25 -0.904802 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.156305D-01
MO Center= -1.4D+00, 9.3D-15, -1.2D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.550591 1 C dxy 30 -1.547199 1 C dxz
57 -0.550094 2 O py 58 0.548891 2 O pz
11 0.474158 1 C py 12 -0.473121 1 C pz
75 0.210018 2 O dxy 76 -0.209558 2 O dxz
51 -0.118945 2 O py 52 0.118685 2 O pz
Vector 19 Occ=0.000000D+00 E= 2.156305D-01
MO Center= -1.4D+00, -2.7D-15, -6.4D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.547199 1 C dxy 30 1.550591 1 C dxz
57 -0.548891 2 O py 58 -0.550094 2 O pz
11 0.473121 1 C py 12 0.474158 1 C pz
75 0.209558 2 O dxy 76 0.210018 2 O dxz
51 -0.118685 2 O py 52 -0.118945 2 O pz
Vector 20 Occ=0.000000D+00 E= 2.432071D-01
MO Center= -2.1D-02, 8.0D-15, 1.4D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.562977 2 O s 48 -6.292859 2 O s
59 -3.395697 2 O px 31 -2.781763 1 C dyy
33 -2.781763 1 C dzz 13 2.702087 1 C px
77 -2.258109 2 O dyy 79 -2.258109 2 O dzz
74 -1.563853 2 O dxx 5 1.172376 1 C s
Vector 21 Occ=0.000000D+00 E= 2.962792D-01
MO Center= 1.6D-01, -1.7D-14, -8.5D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.382114 1 C py 29 2.184148 1 C dxy
60 -1.857799 2 O py 75 1.155772 2 O dxy
57 -1.140664 2 O py 11 -0.650135 1 C py
8 -0.220501 1 C py 23 0.182292 1 C dxy
54 0.111192 2 O py 51 -0.107036 2 O py
Vector 22 Occ=0.000000D+00 E= 2.962792D-01
MO Center= 1.6D-01, -1.3D-15, 2.8D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.382114 1 C pz 30 2.184148 1 C dxz
61 -1.857799 2 O pz 76 1.155772 2 O dxz
58 -1.140664 2 O pz 12 -0.650135 1 C pz
9 -0.220501 1 C pz 24 0.182292 1 C dxz
55 0.111192 2 O pz 52 -0.107036 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.101799D-01
MO Center= 1.2D+00, 4.8D-15, -2.3D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.385301 1 C s 48 -13.758306 2 O s
13 9.427887 1 C px 56 4.540557 2 O px
74 -4.529821 2 O dxx 49 -4.261560 2 O s
28 2.806351 1 C dxx 77 -2.659057 2 O dyy
79 -2.659057 2 O dzz 4 2.530958 1 C s
Vector 24 Occ=0.000000D+00 E= 3.509536D-01
MO Center= -6.3D-01, 8.3D-15, 1.6D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.292178 2 O s 5 -6.344560 1 C s
13 -5.158834 1 C px 6 -4.272096 1 C s
74 -2.005501 2 O dxx 59 -1.890266 2 O px
28 -1.751858 1 C dxx 48 1.562536 2 O s
77 -1.286527 2 O dyy 79 -1.286527 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.177863D-01
MO Center= 2.0D-01, -1.1D-14, 2.3D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406462 2 O dyz 32 -1.714746 1 C dyz
66 0.036260 2 O dyz 38 0.031934 1 C fxyz
Vector 26 Occ=0.000000D+00 E= 4.177863D-01
MO Center= 2.0D-01, -2.5D-14, -1.0D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203231 2 O dyy 79 -1.203231 2 O dzz
31 -0.857373 1 C dyy 33 0.857373 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.306571D-01
MO Center= 9.7D-01, 2.0D-14, -5.0D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.687811 2 O dxy 11 1.046725 1 C py
14 0.641688 1 C py 60 -0.619940 2 O py
76 0.406413 2 O dxz 29 -0.400313 1 C dxy
54 -0.338443 2 O py 23 0.171813 1 C dxy
40 -0.160276 1 C fyyy 42 -0.160276 1 C fyzz
Vector 28 Occ=0.000000D+00 E= 4.306571D-01
MO Center= 9.7D-01, 1.2D-14, 1.5D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.687811 2 O dxz 12 1.046725 1 C pz
15 0.641688 1 C pz 61 -0.619940 2 O pz
75 -0.406413 2 O dxy 30 -0.400313 1 C dxz
55 -0.338443 2 O pz 24 0.171813 1 C dxz
41 -0.160276 1 C fyyz 43 -0.160276 1 C fzzz
Vector 29 Occ=0.000000D+00 E= 5.150141D-01
MO Center= 1.5D-01, 7.1D-15, -9.4D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.323435 1 C s 48 -11.089652 2 O s
49 10.617461 2 O s 13 8.809047 1 C px
77 -5.895580 2 O dyy 79 -5.895580 2 O dzz
6 -4.491799 1 C s 28 4.017874 1 C dxx
74 -2.739711 2 O dxx 4 -2.490536 1 C s
Vector 30 Occ=0.000000D+00 E= 5.997798D-01
MO Center= -1.2D+00, -6.2D-17, 9.2D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.176903 1 C s 49 7.034284 2 O s
28 -6.071586 1 C dxx 31 -5.617195 1 C dyy
33 -5.617195 1 C dzz 5 3.404786 1 C s
13 -2.908882 1 C px 3 -2.866835 1 C s
22 -2.058058 1 C dxx 25 -1.994993 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.818785D-01
MO Center= 1.5D-01, -1.3D-15, 3.7D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.538899 1 C s 13 8.219431 1 C px
48 -4.196783 2 O s 4 -4.009158 1 C s
56 -3.500434 2 O px 77 -2.970596 2 O dyy
79 -2.970596 2 O dzz 10 -2.780580 1 C px
3 -2.176347 1 C s 28 1.968455 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.444313D-01
MO Center= -3.1D-02, -1.7D-14, -2.2D-17, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.177543 2 O py 14 -3.283404 1 C py
29 -2.876003 1 C dxy 75 -2.725518 2 O dxy
54 -1.250506 2 O py 11 -1.020083 1 C py
60 0.960260 2 O py 51 -0.253300 2 O py
86 0.184357 2 O fyyy 88 0.184357 2 O fyzz
Vector 33 Occ=0.000000D+00 E= 7.444313D-01
MO Center= -3.1D-02, -1.7D-16, -1.2D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.177543 2 O pz 15 -3.283404 1 C pz
30 -2.876003 1 C dxz 76 -2.725518 2 O dxz
55 -1.250506 2 O pz 12 -1.020083 1 C pz
61 0.960260 2 O pz 52 -0.253300 2 O pz
87 0.184357 2 O fyyz 89 0.184357 2 O fzzz
Vector 34 Occ=0.000000D+00 E= 7.905490D-01
MO Center= -5.0D-01, 1.4D-15, -4.8D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038867 1 C dyz 32 -0.705390 1 C dyz
78 -0.581170 2 O dyz 72 0.105279 2 O dyz
38 0.065518 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.905491D-01
MO Center= -5.0D-01, -2.7D-16, -6.7D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019434 1 C dyy 27 -1.019434 1 C dzz
31 -0.352696 1 C dyy 33 0.352696 1 C dzz
77 -0.290584 2 O dyy 79 0.290584 2 O dzz
71 0.052640 2 O dyy 73 -0.052640 2 O dzz
37 0.032759 1 C fxyy 39 -0.032759 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.071248D-01
MO Center= 8.4D-01, 6.2D-15, 1.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.823346 1 C s 48 -21.144346 2 O s
13 12.413294 1 C px 49 -11.627829 2 O s
56 11.465314 2 O px 4 8.254346 1 C s
74 -4.633777 2 O dxx 10 4.462140 1 C px
6 3.902795 1 C s 59 2.530239 2 O px
Vector 37 Occ=0.000000D+00 E= 9.527568D-01
MO Center= -6.9D-01, -5.6D-15, 1.6D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.759079 1 C py 23 2.554069 1 C dxy
75 2.356122 2 O dxy 57 -2.213725 2 O py
60 -0.882088 2 O py 29 0.684369 1 C dxy
35 0.460312 1 C fxxy 8 0.450931 1 C py
11 -0.418720 1 C py 40 0.255612 1 C fyyy
Vector 38 Occ=0.000000D+00 E= 9.527568D-01
MO Center= -6.9D-01, -6.3D-16, -1.7D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.759079 1 C pz 24 2.554069 1 C dxz
76 2.356122 2 O dxz 58 -2.213725 2 O pz
61 -0.882088 2 O pz 30 0.684369 1 C dxz
36 0.460312 1 C fxxz 9 0.450931 1 C pz
12 -0.418720 1 C pz 41 0.255612 1 C fyyz
Vector 39 Occ=0.000000D+00 E= 1.071648D+00
MO Center= 5.8D-01, 5.3D-15, -2.5D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.384564 2 O s 77 -5.421045 2 O dyy
79 -5.421045 2 O dzz 5 4.983751 1 C s
74 -3.775625 2 O dxx 6 -3.496779 1 C s
13 2.978167 1 C px 46 -2.300143 2 O s
68 -1.638821 2 O dxx 4 -1.564985 1 C s
Vector 40 Occ=0.000000D+00 E= 1.170178D+00
MO Center= -6.5D-01, 1.3D-14, -8.6D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.064244 2 O s 4 5.713985 1 C s
74 3.011016 2 O dxx 25 -2.769681 1 C dyy
27 -2.769681 1 C dzz 53 2.706942 2 O px
56 -2.397256 2 O px 3 -2.377777 1 C s
48 2.006910 2 O s 47 -1.911597 2 O s
Vector 41 Occ=0.000000D+00 E= 1.217947D+00
MO Center= -1.1D-01, -5.8D-16, 1.5D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.995094 1 C pz 76 2.126236 2 O dxz
24 1.852321 1 C dxz 58 -1.819908 2 O pz
9 -1.084227 1 C pz 41 -0.904794 1 C fyyz
43 -0.904794 1 C fzzz 36 -0.830880 1 C fxxz
11 -0.555030 1 C py 55 -0.388172 2 O pz
Vector 42 Occ=0.000000D+00 E= 1.217947D+00
MO Center= -1.1D-01, -1.6D-14, -2.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.995094 1 C py 75 2.126236 2 O dxy
23 1.852321 1 C dxy 57 -1.819908 2 O py
8 -1.084227 1 C py 40 -0.904794 1 C fyyy
42 -0.904794 1 C fyzz 35 -0.830880 1 C fxxy
12 0.555030 1 C pz 54 -0.388172 2 O py
Vector 43 Occ=0.000000D+00 E= 1.434271D+00
MO Center= -1.1D+00, 8.3D-16, 6.7D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.329150 1 C s 3 7.147192 1 C s
4 -6.607721 1 C s 22 6.583060 1 C dxx
25 6.214892 1 C dyy 27 6.214892 1 C dzz
6 -5.771079 1 C s 49 -5.627996 2 O s
28 5.045462 1 C dxx 31 4.795546 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.626101D+00
MO Center= 3.4D-01, 1.2D-17, 2.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933593 2 O dyy 73 -0.933593 2 O dzz
77 -0.535115 2 O dyy 79 0.535115 2 O dzz
31 0.340177 1 C dyy 33 -0.340177 1 C dzz
25 -0.273419 1 C dyy 27 0.273419 1 C dzz
37 0.245592 1 C fxyy 39 -0.245592 1 C fxzz
Vector 45 Occ=0.000000D+00 E= 1.626102D+00
MO Center= 3.4D-01, 3.0D-16, 7.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867186 2 O dyz 78 -1.070231 2 O dyz
32 0.680354 1 C dyz 26 -0.546839 1 C dyz
38 0.491185 1 C fxyz 20 0.037305 1 C dyz
84 -0.029640 2 O fxyz
Vector 46 Occ=0.000000D+00 E= 1.723957D+00
MO Center= 1.2D-01, 2.2D-15, -2.1D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.680996 2 O s 4 -18.294420 1 C s
10 -15.155064 1 C px 56 -13.919469 2 O px
5 -10.551592 1 C s 49 8.047448 2 O s
22 -5.741729 1 C dxx 53 -4.035469 2 O px
74 3.175623 2 O dxx 6 -3.085942 1 C s
Vector 47 Occ=0.000000D+00 E= 1.845005D+00
MO Center= 3.6D-01, -1.8D-15, -4.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.240373 2 O dxy 23 2.114254 1 C dxy
57 -1.859921 2 O py 11 1.394464 1 C py
75 0.716980 2 O dxy 14 0.635750 1 C py
70 0.464868 2 O dxz 24 0.438699 1 C dxz
58 -0.385926 2 O pz 29 0.342062 1 C dxy
Vector 48 Occ=0.000000D+00 E= 1.845005D+00
MO Center= 3.6D-01, -1.7D-16, 2.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.240373 2 O dxz 24 2.114254 1 C dxz
58 -1.859921 2 O pz 12 1.394464 1 C pz
76 0.716980 2 O dxz 15 0.635750 1 C pz
69 -0.464868 2 O dxy 23 -0.438699 1 C dxy
57 0.385926 2 O py 30 0.342062 1 C dxz
Vector 49 Occ=0.000000D+00 E= 2.133861D+00
MO Center= 4.0D-01, -6.2D-15, -4.0D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.552799 1 C s 48 -11.143044 2 O s
13 8.051911 1 C px 4 6.162242 1 C s
49 -4.705482 2 O s 56 4.680971 2 O px
47 -2.643747 2 O s 3 -2.227645 1 C s
77 -1.896458 2 O dyy 79 -1.896458 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.227151D+00
MO Center= 1.7D-01, -3.0D-16, 4.8D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.620153 2 O pz 58 -2.480019 2 O pz
15 1.470719 1 C pz 30 1.464972 1 C dxz
52 -1.096493 2 O pz 24 -0.983159 1 C dxz
87 -0.859773 2 O fyyz 89 -0.859773 2 O fzzz
76 0.811695 2 O dxz 82 -0.815247 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.227151D+00
MO Center= 1.7D-01, 4.4D-15, -3.9D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.620153 2 O py 57 -2.480019 2 O py
14 1.470719 1 C py 29 1.464972 1 C dxy
51 -1.096493 2 O py 23 -0.983159 1 C dxy
86 -0.859773 2 O fyyy 88 -0.859773 2 O fyzz
75 0.811695 2 O dxy 81 -0.815247 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.571029D+00
MO Center= -6.4D-01, -1.6D-17, -3.7D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.051137 1 C fyyz 42 -1.165696 1 C fyzz
43 -0.683714 1 C fzzz 40 0.388566 1 C fyyy
87 0.102333 2 O fyyz 88 -0.058157 2 O fyzz
89 -0.034111 2 O fzzz
Vector 53 Occ=0.000000D+00 E= 2.571029D+00
MO Center= -6.4D-01, -1.1D-16, -9.3D-17, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.051137 1 C fyzz 41 1.165696 1 C fyyz
40 -0.683714 1 C fyyy 43 -0.388566 1 C fzzz
88 0.102333 2 O fyzz 87 0.058157 2 O fyyz
86 -0.034111 2 O fyyy
Vector 54 Occ=0.000000D+00 E= 2.706901D+00
MO Center= 7.9D-01, 1.2D-15, -1.9D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.947371 2 O s 49 6.932922 2 O s
46 -5.522359 2 O s 71 -4.854231 2 O dyy
73 -4.854231 2 O dzz 68 -4.758105 2 O dxx
48 4.194951 2 O s 5 3.971456 1 C s
77 -3.941726 2 O dyy 79 -3.941726 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.732841D+00
MO Center= -6.4D-01, 9.4D-16, -4.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.485077 1 C s 3 -10.253468 1 C s
25 -6.774785 1 C dyy 27 -6.774785 1 C dzz
53 4.625463 2 O px 22 -3.483571 1 C dxx
56 -3.102477 2 O px 48 2.962249 2 O s
5 -2.627897 1 C s 49 -2.498152 2 O s
Vector 56 Occ=0.000000D+00 E= 2.754892D+00
MO Center= -4.6D-01, 3.8D-16, 1.7D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.922685 1 C fxyy 39 -1.922685 1 C fxzz
71 -0.428904 2 O dyy 73 0.428904 2 O dzz
19 0.238001 1 C dyy 21 -0.238001 1 C dzz
83 -0.182136 2 O fxyy 85 0.182136 2 O fxzz
25 -0.057667 1 C dyy 27 0.057667 1 C dzz
Vector 57 Occ=0.000000D+00 E= 2.754892D+00
MO Center= -4.6D-01, 1.5D-16, 8.5D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.845370 1 C fxyz 72 -0.857808 2 O dyz
20 0.476002 1 C dyz 84 -0.364272 2 O fxyz
26 -0.115333 1 C dyz 78 0.083546 2 O dyz
32 0.076565 1 C dyz
Vector 58 Occ=0.000000D+00 E= 2.950050D+00
MO Center= -8.0D-01, -1.9D-15, -3.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.368236 1 C fxxz 12 -1.952555 1 C pz
41 1.374405 1 C fyyz 43 1.374403 1 C fzzz
15 1.269325 1 C pz 24 1.251956 1 C dxz
18 -1.193107 1 C dxz 58 -0.699848 2 O pz
76 0.567099 2 O dxz 9 -0.477102 1 C pz
Vector 59 Occ=0.000000D+00 E= 2.950050D+00
MO Center= -8.0D-01, -1.6D-15, -2.7D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.368236 1 C fxxy 11 -1.952555 1 C py
40 1.374403 1 C fyyy 42 1.374405 1 C fyzz
14 1.269325 1 C py 23 1.251956 1 C dxy
17 -1.193107 1 C dxy 57 -0.699848 2 O py
75 0.567099 2 O dxy 8 -0.477102 1 C py
Vector 60 Occ=0.000000D+00 E= 2.967951D+00
MO Center= -6.9D-01, 6.5D-17, 2.7D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042114 1 C dyz 26 -1.443516 1 C dyz
38 -1.083018 1 C fxyz 32 0.362450 1 C dyz
72 0.205057 2 O dyz 84 -0.147123 2 O fxyz
78 0.139375 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.967952D+00
MO Center= -6.9D-01, 1.0D-15, -5.4D-16, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021057 1 C dyy 21 -1.021057 1 C dzz
25 -0.721758 1 C dyy 27 0.721758 1 C dzz
37 -0.541509 1 C fxyy 39 0.541509 1 C fxzz
31 0.181225 1 C dyy 33 -0.181225 1 C dzz
71 0.102529 2 O dyy 73 -0.102529 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.186413D+00
MO Center= -5.1D-01, -2.9D-14, -7.4D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.123388 1 C pz 24 2.042916 1 C dxz
41 -1.845959 1 C fyyz 43 -1.845957 1 C fzzz
58 -1.547122 2 O pz 76 1.415910 2 O dxz
18 -1.232575 1 C dxz 11 1.220533 1 C py
23 0.798314 1 C dxy 40 -0.721348 1 C fyyy
Vector 63 Occ=0.000000D+00 E= 3.186413D+00
MO Center= -5.1D-01, 4.3D-14, -1.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.123388 1 C py 23 2.042916 1 C dxy
40 -1.845957 1 C fyyy 42 -1.845959 1 C fyzz
57 -1.547122 2 O py 75 1.415910 2 O dxy
17 -1.232575 1 C dxy 12 -1.220533 1 C pz
24 -0.798314 1 C dxz 41 0.721349 1 C fyyz
Vector 64 Occ=0.000000D+00 E= 3.214934D+00
MO Center= -1.0D+00, -1.3D-14, 1.0D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.686217 1 C s 3 -23.023692 1 C s
22 -13.607698 1 C dxx 25 -12.406404 1 C dyy
27 -12.406404 1 C dzz 49 4.056817 2 O s
5 3.408919 1 C s 6 3.003626 1 C s
28 -2.793183 1 C dxx 31 -2.721795 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.530577D+00
MO Center= -9.2D-02, -5.4D-15, -6.7D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133391 1 C px 48 -10.340788 2 O s
56 6.134766 2 O px 53 5.895155 2 O px
22 5.270904 1 C dxx 3 4.855220 1 C s
4 3.917175 1 C s 68 -3.575617 2 O dxx
47 3.492491 2 O s 46 -2.670059 2 O s
Vector 66 Occ=0.000000D+00 E= 3.540373D+00
MO Center= -3.4D-01, 7.0D-16, 8.0D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.717904 1 C fxxz 70 2.438466 2 O dxz
55 -2.070613 2 O pz 24 1.778818 1 C dxz
18 0.962646 1 C dxz 12 0.738621 1 C pz
41 -0.489471 1 C fyyz 43 -0.489470 1 C fzzz
82 0.438887 2 O fxxz 30 -0.338481 1 C dxz
Vector 67 Occ=0.000000D+00 E= 3.540373D+00
MO Center= -3.4D-01, 5.0D-15, -4.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.717904 1 C fxxy 69 2.438466 2 O dxy
54 -2.070613 2 O py 23 1.778818 1 C dxy
17 0.962646 1 C dxy 11 0.738621 1 C py
40 -0.489470 1 C fyyy 42 -0.489471 1 C fyzz
81 0.438887 2 O fxxy 29 -0.338481 1 C dxy
Vector 68 Occ=0.000000D+00 E= 3.752848D+00
MO Center= -4.3D-01, 5.3D-16, -1.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.938264 2 O s 10 -11.469740 1 C px
47 9.144515 2 O s 4 -8.266684 1 C s
56 -8.281089 2 O px 5 -7.214609 1 C s
22 -4.846134 1 C dxx 37 4.142133 1 C fxyy
39 4.142133 1 C fxzz 49 4.023137 2 O s
Vector 69 Occ=0.000000D+00 E= 4.704033D+00
MO Center= -3.1D-01, -2.4D-16, 4.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.670642 1 C s 3 -11.362228 1 C s
25 -7.144410 1 C dyy 27 -7.144410 1 C dzz
53 5.589017 2 O px 22 -4.368558 1 C dxx
47 -3.956356 2 O s 34 3.656175 1 C fxxx
68 -2.906228 2 O dxx 49 -2.681567 2 O s
Vector 70 Occ=0.000000D+00 E= 4.967371D+00
MO Center= 4.8D-01, 2.7D-17, -2.9D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.088715 2 O fyzz 87 1.133930 2 O fyyz
86 -0.696240 2 O fyyy 89 -0.377977 2 O fzzz
42 -0.272828 1 C fyzz 41 -0.148114 1 C fyyz
40 0.090942 1 C fyyy 43 0.049371 1 C fzzz
Vector 71 Occ=0.000000D+00 E= 4.967371D+00
MO Center= 4.8D-01, 8.6D-18, -2.5D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.088715 2 O fyyz 88 -1.133930 2 O fyzz
89 -0.696240 2 O fzzz 86 0.377977 2 O fyyy
41 -0.272828 1 C fyyz 42 0.148114 1 C fyzz
43 0.090942 1 C fzzz 40 -0.049371 1 C fyyy
Vector 72 Occ=0.000000D+00 E= 5.378000D+00
MO Center= 3.7D-01, 4.1D-17, -2.5D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.053119 2 O fxyz 38 1.678316 1 C fxyz
66 -0.323352 2 O dyz 20 0.240371 1 C dyz
26 0.199723 1 C dyz 78 -0.163387 2 O dyz
72 -0.118071 2 O dyz 32 0.038941 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.378000D+00
MO Center= 3.7D-01, -5.6D-17, 2.2D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026560 2 O fxyy 85 -2.026560 2 O fxzz
37 0.839158 1 C fxyy 39 -0.839158 1 C fxzz
65 -0.161676 2 O dyy 67 0.161676 2 O dzz
19 0.120186 1 C dyy 21 -0.120186 1 C dzz
25 0.099861 1 C dyy 27 -0.099861 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.711651D+00
MO Center= 5.0D-01, 6.3D-17, 7.3D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.436449 2 O pz 87 -2.212567 2 O fyyz
89 -2.212566 2 O fzzz 82 -2.021674 2 O fxxz
58 -1.836154 2 O pz 15 0.933753 1 C pz
30 0.832472 1 C dxz 76 0.587091 2 O dxz
52 0.531863 2 O pz 64 -0.364381 2 O dxz
Vector 75 Occ=0.000000D+00 E= 5.711651D+00
MO Center= 5.0D-01, -3.2D-15, 1.3D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.436449 2 O py 86 -2.212566 2 O fyyy
88 -2.212567 2 O fyzz 81 -2.021674 2 O fxxy
57 -1.836154 2 O py 14 0.933753 1 C py
29 0.832472 1 C dxy 75 0.587091 2 O dxy
51 0.531863 2 O py 63 -0.364381 2 O dxy
Vector 76 Occ=0.000000D+00 E= 5.972705D+00
MO Center= 4.5D-01, 1.6D-16, -1.2D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.518679 1 C s 47 -7.330889 2 O s
48 -5.618746 2 O s 53 -5.103621 2 O px
4 -4.808608 1 C s 46 4.355714 2 O s
13 4.304812 1 C px 56 3.633566 2 O px
71 2.500637 2 O dyy 73 2.500637 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.155605D+00
MO Center= 2.2D-01, -2.8D-17, -1.5D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.006825 2 O fxxz 36 -1.641190 1 C fxxz
64 -1.406685 2 O dxz 81 0.880740 2 O fxxy
18 -0.864335 1 C dxz 35 -0.720273 1 C fxxy
63 -0.617355 2 O dxy 17 -0.379333 1 C dxy
15 -0.328609 1 C pz 76 -0.275541 2 O dxz
Vector 78 Occ=0.000000D+00 E= 6.155605D+00
MO Center= 2.2D-01, 1.8D-16, -3.5D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.006825 2 O fxxy 35 -1.641190 1 C fxxy
63 -1.406685 2 O dxy 82 -0.880740 2 O fxxz
17 -0.864335 1 C dxy 36 0.720273 1 C fxxz
64 0.617355 2 O dxz 18 0.379333 1 C dxz
14 -0.328609 1 C py 75 -0.275541 2 O dxy
Vector 79 Occ=0.000000D+00 E= 6.221207D+00
MO Center= 5.0D-01, -1.2D-16, -1.8D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041922 2 O dyz 72 -1.379540 2 O dyz
84 0.792788 2 O fxyz 38 0.627124 1 C fxyz
78 0.420413 2 O dyz 32 -0.231785 1 C dyz
26 0.209001 1 C dyz 20 0.046094 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.221208D+00
MO Center= 5.0D-01, -1.1D-17, -1.1D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020961 2 O dyy 67 -1.020961 2 O dzz
71 -0.689770 2 O dyy 73 0.689770 2 O dzz
83 0.396393 2 O fxyy 85 -0.396393 2 O fxzz
37 0.313562 1 C fxyy 39 -0.313562 1 C fxzz
77 0.210206 2 O dyy 79 -0.210206 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424116D+00
MO Center= 7.0D-01, 1.8D-15, -7.7D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.917910 2 O s 46 -20.556905 2 O s
68 -10.982355 2 O dxx 71 -10.984268 2 O dyy
73 -10.984268 2 O dzz 49 3.781661 2 O s
48 3.077393 2 O s 77 -2.021720 2 O dyy
79 -2.021720 2 O dzz 10 -1.966922 1 C px
Vector 82 Occ=0.000000D+00 E= 6.682936D+00
MO Center= 4.4D-01, 1.6D-16, 6.1D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.672671 2 O dxz 82 -2.111458 2 O fxxz
36 2.068874 1 C fxxz 55 -1.725931 2 O pz
24 1.349624 1 C dxz 64 -1.355062 2 O dxz
18 1.199306 1 C dxz 87 0.977180 2 O fyyz
89 0.977180 2 O fzzz 69 0.794144 2 O dxy
Vector 83 Occ=0.000000D+00 E= 6.682936D+00
MO Center= 4.4D-01, 8.3D-16, -2.6D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.672671 2 O dxy 81 -2.111458 2 O fxxy
35 2.068874 1 C fxxy 54 -1.725931 2 O py
23 1.349624 1 C dxy 63 -1.355062 2 O dxy
17 1.199306 1 C dxy 86 0.977180 2 O fyyy
88 0.977180 2 O fyzz 70 -0.794144 2 O dxz
Vector 84 Occ=0.000000D+00 E= 7.076070D+00
MO Center= -9.9D-02, 2.3D-16, 5.0D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.312667 2 O s 4 17.669271 1 C s
46 8.175533 2 O s 3 -5.550107 1 C s
25 -5.041886 1 C dyy 27 -5.041886 1 C dzz
71 4.430771 2 O dyy 73 4.430771 2 O dzz
22 -3.991913 1 C dxx 34 2.583612 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.473467D+00
MO Center= 4.1D-02, 2.8D-16, 4.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.180688 2 O s 53 6.972480 2 O px
68 -5.960892 2 O dxx 46 -4.698765 2 O s
22 4.343750 1 C dxx 3 4.017696 1 C s
48 -3.615886 2 O s 4 -3.268987 1 C s
83 -2.918991 2 O fxyy 85 -2.918991 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.093133D+00
MO Center= -4.4D-01, -1.9D-18, -1.8D-18, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.058972 1 C s 47 9.476390 2 O s
22 -6.688298 1 C dxx 25 -6.403602 1 C dyy
27 -6.403602 1 C dzz 3 -5.103845 1 C s
46 -4.460586 2 O s 16 -3.385262 1 C dxx
68 -2.717916 2 O dxx 19 -2.657716 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644089D+01
MO Center= 4.9D-01, -4.9D-19, 4.7D-18, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.941553 2 O s 71 -5.757136 2 O dyy
73 -5.757136 2 O dzz 68 -5.663086 2 O dxx
65 -3.311252 2 O dyy 67 -3.311252 2 O dzz
62 -3.243555 2 O dxx 46 -2.416855 2 O s
49 1.987237 2 O s 45 -1.859468 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444773D+01
MO Center= -6.6D-01, 2.9D-19, 6.8D-19, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.076194 1 C s 2 -3.831881 1 C s
16 -2.690627 1 C dxx 19 -2.604575 1 C dyy
21 -2.604575 1 C dzz 4 2.445323 1 C s
22 -2.014607 1 C dxx 25 -1.772850 1 C dyy
27 -1.772850 1 C dzz 1 1.663871 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142411D+01
MO Center= 4.9D-01, -1.9D-18, -3.9D-19, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449446 2 O s 45 -4.182567 2 O s
47 -2.833963 2 O s 65 -2.741842 2 O dyy
67 -2.741842 2 O dzz 62 -2.723676 2 O dxx
44 1.709540 2 O s 48 1.266521 2 O s
49 1.044963 2 O s 77 -0.426548 2 O dyy
center of mass
--------------
x = -0.00021116 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.638615647817 0.000000000000
0.000000000000 0.000000000000 31.638615647817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.062795 0.031704 0.031704 -0.000613
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -9.243876 -12.532671 -12.532671 15.821465
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.741527 -3.870763 -3.870763 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -7.741527 -3.870763 -3.870763 0.000000
Line search:
step= 1.00 grad=-3.0D-07 hess= 1.6D-07 energy= -113.351104 mode=accept
new step= 1.00 predicted energy= -113.351104
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 -0.64959901 0.00000000 0.00000000
2 O 8.0000 0.48715872 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
O 15.994910
Effective nuclear repulsion energy (a.u.) 22.3446978620
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0006127871 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
Time after variat. SCF: 19.3
Time prior to 1st pass: 19.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256288
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -113.3511040525 -1.36D+02 3.44D-06 9.20D-08 19.8
d= 0,ls=0.0,diis 2 -113.3511039955 5.70D-08 2.85D-06 7.51D-07 20.1
Total DFT energy = -113.351103995500
One electron energy = -198.034728712974
Coulomb energy = 76.209817694101
Exchange-Corr. energy = -13.870890838649
Nuclear repulsion energy = 22.344697862021
Numeric. integr. density = 14.000000007334
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888596D+01
MO Center= 4.9D-01, -5.6D-20, 9.7D-20, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631812 2 O s 44 0.436190 2 O s
47 -0.105428 2 O s 46 0.098352 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002976D+01
MO Center= -6.5D-01, -9.4D-18, -2.7D-18, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598368 1 C s 1 0.468201 1 C s
3 0.101587 1 C s 4 -0.091058 1 C s
Vector 3 Occ=2.000000D+00 E=-1.066050D+00
MO Center= 1.6D-01, -7.3D-16, -2.4D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.333980 2 O s 47 0.331352 2 O s
3 0.217081 1 C s 45 -0.215179 2 O s
7 0.173178 1 C px 50 -0.143681 2 O px
2 -0.114209 1 C s 44 -0.093863 2 O s
10 0.088881 1 C px 4 0.083942 1 C s
Vector 4 Occ=2.000000D+00 E=-5.143928D-01
MO Center= 4.8D-01, 4.2D-16, 1.1D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369792 2 O px 3 -0.280910 1 C s
47 0.273342 2 O s 48 0.264257 2 O s
4 -0.246469 1 C s 53 0.230554 2 O px
46 0.218219 2 O s 2 0.139854 1 C s
45 -0.126457 2 O s 7 -0.094695 1 C px
Vector 5 Occ=2.000000D+00 E=-4.279409D-01
MO Center= 1.8D-01, 4.4D-16, -4.6D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.355570 2 O py 54 0.281397 2 O py
52 -0.223012 2 O pz 8 0.207809 1 C py
55 -0.176491 2 O pz 57 0.154040 2 O py
11 0.145294 1 C py 9 -0.130337 1 C pz
58 -0.096613 2 O pz 12 -0.091128 1 C pz
Vector 6 Occ=2.000000D+00 E=-4.279409D-01
MO Center= 1.8D-01, 1.3D-15, 1.9D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.355570 2 O pz 55 0.281397 2 O pz
51 0.223012 2 O py 9 0.207809 1 C pz
54 0.176491 2 O py 58 0.154040 2 O pz
12 0.145294 1 C pz 8 0.130337 1 C py
57 0.096613 2 O py 11 0.091128 1 C py
Vector 7 Occ=2.000000D+00 E=-3.314868D-01
MO Center= -8.6D-01, -3.1D-16, -1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.340122 1 C px 4 -0.300087 1 C s
3 -0.258554 1 C s 10 0.245986 1 C px
5 -0.235190 1 C s 50 -0.219180 2 O px
2 0.144230 1 C s 53 -0.115174 2 O px
13 0.089012 1 C px 56 -0.081665 2 O px
Vector 8 Occ=0.000000D+00 E=-7.378813D-02
MO Center= -4.7D-01, -2.0D-16, 2.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.408958 1 C pz 12 0.367037 1 C pz
15 0.343757 1 C pz 52 -0.303652 2 O pz
55 -0.276313 2 O pz 58 -0.227216 2 O pz
30 -0.158605 1 C dxz 76 -0.091876 2 O dxz
8 -0.048199 1 C py 11 -0.043259 1 C py
Vector 9 Occ=0.000000D+00 E=-7.378813D-02
MO Center= -4.7D-01, 1.1D-15, 7.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.408958 1 C py 11 0.367037 1 C py
14 0.343757 1 C py 51 -0.303652 2 O py
54 -0.276313 2 O py 57 -0.227216 2 O py
29 -0.158605 1 C dxy 75 -0.091876 2 O dxy
9 0.048199 1 C pz 12 0.043259 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.050147D-02
MO Center= -4.6D-02, -4.9D-15, 3.1D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.933375 1 C s 49 -1.458939 2 O s
28 -0.970445 1 C dxx 31 -0.856938 1 C dyy
33 -0.856938 1 C dzz 48 -0.849411 2 O s
59 0.651403 2 O px 56 0.593537 2 O px
4 0.474703 1 C s 10 0.460631 1 C px
Vector 11 Occ=0.000000D+00 E= 4.997725D-02
MO Center= 3.3D-01, -1.7D-17, 2.8D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.046971 1 C s 5 2.977858 1 C s
48 -1.536117 2 O s 59 1.527787 2 O px
31 0.851461 1 C dyy 33 0.851461 1 C dzz
28 0.760772 1 C dxx 74 -0.761964 2 O dxx
13 0.696511 1 C px 56 0.591880 2 O px
Vector 12 Occ=0.000000D+00 E= 5.652906D-02
MO Center= 6.4D-01, 8.8D-16, -8.6D-16, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.520213 2 O py 14 -0.808075 1 C py
29 -0.616043 1 C dxy 75 -0.352830 2 O dxy
57 0.295485 2 O py 11 -0.150342 1 C py
8 -0.143888 1 C py 61 0.125420 2 O pz
54 -0.086116 2 O py 15 -0.066667 1 C pz
Vector 13 Occ=0.000000D+00 E= 5.652906D-02
MO Center= 6.4D-01, 2.3D-16, -4.1D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.520213 2 O pz 15 -0.808075 1 C pz
30 -0.616043 1 C dxz 76 -0.352830 2 O dxz
58 0.295485 2 O pz 12 -0.150342 1 C pz
9 -0.143888 1 C pz 60 -0.125420 2 O py
55 -0.086116 2 O pz 14 0.066667 1 C py
Vector 14 Occ=0.000000D+00 E= 1.014710D-01
MO Center= 1.6D-01, 1.6D-14, 1.4D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.058163 2 O s 5 -4.320988 1 C s
6 -3.393675 1 C s 59 -3.111638 2 O px
13 -1.737997 1 C px 28 -1.152491 1 C dxx
56 -0.826235 2 O px 77 -0.777943 2 O dyy
79 -0.777943 2 O dzz 4 -0.709629 1 C s
Vector 15 Occ=0.000000D+00 E= 1.773261D-01
MO Center= -6.3D-01, 2.6D-15, 1.6D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.724079 1 C dyz 72 0.053877 2 O dyz
20 0.050854 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.773263D-01
MO Center= -6.3D-01, -1.1D-15, -6.7D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.862039 1 C dyy 33 -0.862039 1 C dzz
71 0.026938 2 O dyy 73 -0.026938 2 O dzz
19 0.025427 1 C dyy 21 -0.025427 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.058875D-01
MO Center= -1.4D+00, -1.4D-14, -3.8D-15, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.756008 1 C s 28 -4.384235 1 C dxx
31 -3.204615 1 C dyy 33 -3.204615 1 C dzz
5 -2.854500 1 C s 4 1.675172 1 C s
13 -1.177902 1 C px 56 1.173768 2 O px
3 -0.945733 1 C s 25 -0.904805 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.156387D-01
MO Center= -1.4D+00, 3.6D-15, -1.1D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.907035 1 C dxy 30 -1.077808 1 C dxz
57 -0.676577 2 O py 11 0.583145 1 C py
58 0.382385 2 O pz 12 -0.329579 1 C pz
75 0.258298 2 O dxy 51 -0.146290 2 O py
76 -0.145984 2 O dxz 8 0.144705 1 C py
Vector 19 Occ=0.000000D+00 E= 2.156387D-01
MO Center= -1.4D+00, -7.7D-16, -3.4D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.907035 1 C dxz 29 1.077808 1 C dxy
58 -0.676577 2 O pz 12 0.583145 1 C pz
57 -0.382385 2 O py 11 0.329579 1 C py
76 0.258298 2 O dxz 52 -0.146290 2 O pz
75 0.145984 2 O dxy 9 0.144705 1 C pz
Vector 20 Occ=0.000000D+00 E= 2.432116D-01
MO Center= -2.1D-02, -4.1D-15, 4.7D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.562836 2 O s 48 -6.293002 2 O s
59 -3.395664 2 O px 31 -2.781824 1 C dyy
33 -2.781824 1 C dzz 13 2.702211 1 C px
77 -2.258128 2 O dyy 79 -2.258128 2 O dzz
74 -1.563862 2 O dxx 5 1.172579 1 C s
Vector 21 Occ=0.000000D+00 E= 2.962873D-01
MO Center= 1.6D-01, 1.6D-14, -8.4D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.382245 1 C py 29 2.184182 1 C dxy
60 -1.857847 2 O py 75 1.155836 2 O dxy
57 -1.140708 2 O py 11 -0.650185 1 C py
8 -0.220510 1 C py 23 0.182303 1 C dxy
54 0.111196 2 O py 51 -0.107036 2 O py
Vector 22 Occ=0.000000D+00 E= 2.962873D-01
MO Center= 1.6D-01, 1.4D-16, 2.4D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.382245 1 C pz 30 2.184182 1 C dxz
61 -1.857847 2 O pz 76 1.155836 2 O dxz
58 -1.140708 2 O pz 12 -0.650185 1 C pz
9 -0.220510 1 C pz 24 0.182303 1 C dxz
55 0.111196 2 O pz 52 -0.107036 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.101841D-01
MO Center= 1.2D+00, -2.3D-14, -2.0D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.385367 1 C s 48 -13.758375 2 O s
13 9.427906 1 C px 56 4.540617 2 O px
74 -4.529863 2 O dxx 49 -4.261546 2 O s
28 2.806356 1 C dxx 77 -2.659070 2 O dyy
79 -2.659070 2 O dzz 4 2.530996 1 C s
Vector 24 Occ=0.000000D+00 E= 3.509654D-01
MO Center= -6.3D-01, 1.9D-14, 2.8D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.292732 2 O s 5 -6.344540 1 C s
13 -5.158818 1 C px 6 -4.272156 1 C s
74 -2.005611 2 O dxx 59 -1.890367 2 O px
28 -1.751837 1 C dxx 48 1.562365 2 O s
77 -1.286662 2 O dyy 79 -1.286662 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.177930D-01
MO Center= 2.0D-01, 7.4D-15, 1.8D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406471 2 O dyz 32 -1.714733 1 C dyz
66 0.036259 2 O dyz 38 0.031930 1 C fxyz
Vector 26 Occ=0.000000D+00 E= 4.177930D-01
MO Center= 2.0D-01, 1.6D-14, 8.4D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203235 2 O dyy 79 -1.203235 2 O dzz
31 -0.857366 1 C dyy 33 0.857366 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.306631D-01
MO Center= 9.7D-01, -2.1D-14, -1.8D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.715665 2 O dxy 11 1.057599 1 C py
14 0.648338 1 C py 60 -0.626355 2 O py
29 -0.404436 1 C dxy 54 -0.341954 2 O py
23 0.173603 1 C dxy 40 -0.161941 1 C fyyy
42 -0.161941 1 C fyzz 35 -0.130303 1 C fxxy
Vector 28 Occ=0.000000D+00 E= 4.306631D-01
MO Center= 9.7D-01, -7.9D-15, -8.3D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.715665 2 O dxz 12 1.057599 1 C pz
15 0.648338 1 C pz 61 -0.626355 2 O pz
30 -0.404436 1 C dxz 55 -0.341954 2 O pz
24 0.173603 1 C dxz 41 -0.161941 1 C fyyz
43 -0.161941 1 C fzzz 36 -0.130303 1 C fxxz
Vector 29 Occ=0.000000D+00 E= 5.150279D-01
MO Center= 1.5D-01, -1.8D-15, -1.1D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.324255 1 C s 48 -11.089906 2 O s
49 10.616744 2 O s 13 8.809850 1 C px
77 -5.895763 2 O dyy 79 -5.895763 2 O dzz
6 -4.491825 1 C s 28 4.018240 1 C dxx
74 -2.739550 2 O dxx 4 -2.490811 1 C s
Vector 30 Occ=0.000000D+00 E= 5.997898D-01
MO Center= -1.2D+00, 4.8D-16, 4.8D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.176836 1 C s 49 7.034420 2 O s
28 -6.071352 1 C dxx 31 -5.617283 1 C dyy
33 -5.617283 1 C dzz 5 3.405818 1 C s
13 -2.908176 1 C px 3 -2.866941 1 C s
22 -2.058160 1 C dxx 25 -1.995085 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.818989D-01
MO Center= 1.5D-01, 4.4D-16, 1.5D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.537808 1 C s 13 8.218851 1 C px
48 -4.195830 2 O s 4 -4.008971 1 C s
56 -3.500560 2 O px 77 -2.970218 2 O dyy
79 -2.970218 2 O dzz 10 -2.780610 1 C px
3 -2.176261 1 C s 28 1.968415 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.444459D-01
MO Center= -3.1D-02, -2.9D-14, 6.5D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.177738 2 O py 14 -3.283543 1 C py
29 -2.876097 1 C dxy 75 -2.725645 2 O dxy
54 -1.250576 2 O py 11 -1.020132 1 C py
60 0.960295 2 O py 51 -0.253308 2 O py
86 0.184368 2 O fyyy 88 0.184368 2 O fyzz
Vector 33 Occ=0.000000D+00 E= 7.444459D-01
MO Center= -3.1D-02, -4.8D-16, 6.5D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.177738 2 O pz 15 -3.283543 1 C pz
30 -2.876097 1 C dxz 76 -2.725645 2 O dxz
55 -1.250576 2 O pz 12 -1.020132 1 C pz
61 0.960295 2 O pz 52 -0.253308 2 O pz
87 0.184368 2 O fyyz 89 0.184368 2 O fzzz
Vector 34 Occ=0.000000D+00 E= 7.905653D-01
MO Center= -5.0D-01, 4.2D-17, -1.0D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038873 1 C dyz 32 -0.705393 1 C dyz
78 -0.581152 2 O dyz 72 0.105276 2 O dyz
38 0.065513 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.905654D-01
MO Center= -5.0D-01, -3.7D-16, -1.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019436 1 C dyy 27 -1.019436 1 C dzz
31 -0.352698 1 C dyy 33 0.352698 1 C dzz
77 -0.290575 2 O dyy 79 0.290575 2 O dzz
71 0.052638 2 O dyy 73 -0.052638 2 O dzz
37 0.032756 1 C fxyy 39 -0.032756 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.071351D-01
MO Center= 8.4D-01, 3.4D-14, 7.1D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.823372 1 C s 48 -21.144443 2 O s
13 12.413307 1 C px 49 -11.627716 2 O s
56 11.465373 2 O px 4 8.254427 1 C s
74 -4.633811 2 O dxx 10 4.462195 1 C px
6 3.902741 1 C s 59 2.530221 2 O px
Vector 37 Occ=0.000000D+00 E= 9.527734D-01
MO Center= -6.9D-01, -1.5D-14, -7.0D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.758251 1 C py 23 2.553382 1 C dxy
75 2.355429 2 O dxy 57 -2.213063 2 O py
60 -0.881821 2 O py 29 0.684138 1 C dxy
35 0.460187 1 C fxxy 8 0.450805 1 C py
11 -0.418594 1 C py 40 0.255544 1 C fyyy
Vector 38 Occ=0.000000D+00 E= 9.527734D-01
MO Center= -6.9D-01, 7.8D-17, -1.1D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.758251 1 C pz 24 2.553382 1 C dxz
76 2.355429 2 O dxz 58 -2.213063 2 O pz
61 -0.881821 2 O pz 30 0.684138 1 C dxz
36 0.460187 1 C fxxz 9 0.450805 1 C pz
12 -0.418594 1 C pz 41 0.255544 1 C fyyz
Vector 39 Occ=0.000000D+00 E= 1.071660D+00
MO Center= 5.8D-01, 9.1D-16, -2.7D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.384644 2 O s 77 -5.421024 2 O dyy
79 -5.421024 2 O dzz 5 4.983533 1 C s
74 -3.775602 2 O dxx 6 -3.496793 1 C s
13 2.978041 1 C px 46 -2.300156 2 O s
68 -1.638828 2 O dxx 4 -1.565108 1 C s
Vector 40 Occ=0.000000D+00 E= 1.170198D+00
MO Center= -6.5D-01, -4.6D-16, -1.8D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.064114 2 O s 4 5.714271 1 C s
74 3.010922 2 O dxx 25 -2.769690 1 C dyy
27 -2.769690 1 C dzz 53 2.707011 2 O px
56 -2.397117 2 O px 3 -2.377794 1 C s
48 2.006779 2 O s 47 -1.911622 2 O s
Vector 41 Occ=0.000000D+00 E= 1.217966D+00
MO Center= -1.1D-01, -1.9D-16, 1.4D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.032532 1 C pz 76 2.146125 2 O dxz
24 1.869680 1 C dxz 58 -1.836932 2 O pz
9 -1.094387 1 C pz 41 -0.913282 1 C fyyz
43 -0.913282 1 C fzzz 36 -0.838675 1 C fxxz
55 -0.391819 2 O pz 30 0.224031 1 C dxz
Vector 42 Occ=0.000000D+00 E= 1.217966D+00
MO Center= -1.1D-01, -9.6D-15, 1.7D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.032532 1 C py 75 2.146125 2 O dxy
23 1.869680 1 C dxy 57 -1.836932 2 O py
8 -1.094387 1 C py 40 -0.913282 1 C fyyy
42 -0.913282 1 C fyzz 35 -0.838675 1 C fxxy
54 -0.391819 2 O py 29 0.224031 1 C dxy
Vector 43 Occ=0.000000D+00 E= 1.434285D+00
MO Center= -1.1D+00, 7.5D-15, 2.2D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.329164 1 C s 3 7.147291 1 C s
4 -6.607954 1 C s 22 6.583111 1 C dxx
25 6.214943 1 C dyy 27 6.214943 1 C dzz
6 -5.771052 1 C s 49 -5.627943 2 O s
28 5.045434 1 C dxx 31 4.795524 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.626126D+00
MO Center= 3.4D-01, -3.6D-17, -1.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933595 2 O dyy 73 -0.933595 2 O dzz
77 -0.535112 2 O dyy 79 0.535112 2 O dzz
31 0.340174 1 C dyy 33 -0.340174 1 C dzz
25 -0.273417 1 C dyy 27 0.273417 1 C dzz
37 0.245590 1 C fxyy 39 -0.245590 1 C fxzz
Vector 45 Occ=0.000000D+00 E= 1.626126D+00
MO Center= 3.4D-01, 6.3D-16, -1.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867190 2 O dyz 78 -1.070223 2 O dyz
32 0.680347 1 C dyz 26 -0.546834 1 C dyz
38 0.491180 1 C fxyz 20 0.037305 1 C dyz
84 -0.029634 2 O fxyz
Vector 46 Occ=0.000000D+00 E= 1.723975D+00
MO Center= 1.2D-01, 8.9D-16, 3.0D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.680998 2 O s 4 -18.294313 1 C s
10 -15.155091 1 C px 56 -13.919462 2 O px
5 -10.551568 1 C s 49 8.047351 2 O s
22 -5.741750 1 C dxx 53 -4.035466 2 O px
74 3.175637 2 O dxx 6 -3.085912 1 C s
Vector 47 Occ=0.000000D+00 E= 1.845027D+00
MO Center= 3.6D-01, -4.3D-17, 2.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.285036 2 O dxz 24 2.156377 1 C dxz
58 -1.896985 2 O pz 12 1.422243 1 C pz
76 0.731258 2 O dxz 15 0.648418 1 C pz
30 0.348882 1 C dxz 55 0.318380 2 O pz
18 -0.195431 1 C dxz 52 -0.195346 2 O pz
Vector 48 Occ=0.000000D+00 E= 1.845027D+00
MO Center= 3.6D-01, 1.0D-15, -6.1D-18, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.285036 2 O dxy 23 2.156377 1 C dxy
57 -1.896985 2 O py 11 1.422243 1 C py
75 0.731258 2 O dxy 14 0.648418 1 C py
29 0.348882 1 C dxy 54 0.318380 2 O py
17 -0.195431 1 C dxy 51 -0.195346 2 O py
Vector 49 Occ=0.000000D+00 E= 2.133884D+00
MO Center= 4.0D-01, 5.3D-15, 5.4D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.552687 1 C s 48 -11.142910 2 O s
13 8.051870 1 C px 4 6.162297 1 C s
49 -4.705428 2 O s 56 4.680906 2 O px
47 -2.643768 2 O s 3 -2.227688 1 C s
77 -1.896463 2 O dyy 79 -1.896463 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.227180D+00
MO Center= 1.7D-01, -3.3D-16, -6.1D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.618704 2 O pz 58 -2.479004 2 O pz
15 1.470117 1 C pz 30 1.464372 1 C dxz
52 -1.096054 2 O pz 24 -0.982768 1 C dxz
87 -0.859435 2 O fyyz 89 -0.859436 2 O fzzz
76 0.811366 2 O dxz 82 -0.814928 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.227180D+00
MO Center= 1.7D-01, -5.5D-15, 9.7D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.618704 2 O py 57 -2.479004 2 O py
14 1.470117 1 C py 29 1.464372 1 C dxy
51 -1.096054 2 O py 23 -0.982768 1 C dxy
86 -0.859436 2 O fyyy 88 -0.859435 2 O fyzz
75 0.811366 2 O dxy 81 -0.814928 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.571053D+00
MO Center= -6.4D-01, 4.0D-17, -2.2D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.256632 1 C fyyz 43 -0.752213 1 C fzzz
42 0.688202 1 C fyzz 40 -0.229401 1 C fyyy
87 0.112584 2 O fyyz 89 -0.037528 2 O fzzz
88 0.034334 2 O fyzz
Vector 53 Occ=0.000000D+00 E= 2.571053D+00
MO Center= -6.4D-01, -2.2D-16, -1.6D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.256632 1 C fyzz 40 -0.752213 1 C fyyy
41 -0.688202 1 C fyyz 43 0.229401 1 C fzzz
88 0.112584 2 O fyzz 86 -0.037528 2 O fyyy
87 -0.034334 2 O fyyz
Vector 54 Occ=0.000000D+00 E= 2.706921D+00
MO Center= 7.9D-01, 7.9D-16, 1.2D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.947663 2 O s 49 6.933082 2 O s
46 -5.522402 2 O s 71 -4.854248 2 O dyy
73 -4.854248 2 O dzz 68 -4.758030 2 O dxx
48 4.194831 2 O s 5 3.971557 1 C s
77 -3.941772 2 O dyy 79 -3.941772 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.732869D+00
MO Center= -6.4D-01, 1.8D-16, -4.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.485085 1 C s 3 -10.253527 1 C s
25 -6.774812 1 C dyy 27 -6.774812 1 C dzz
53 4.625361 2 O px 22 -3.483610 1 C dxx
56 -3.102452 2 O px 48 2.962503 2 O s
5 -2.627643 1 C s 49 -2.497690 2 O s
Vector 56 Occ=0.000000D+00 E= 2.754919D+00
MO Center= -4.6D-01, -6.5D-17, 4.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.922693 1 C fxyy 39 -1.922693 1 C fxzz
71 -0.428904 2 O dyy 73 0.428904 2 O dzz
19 0.237988 1 C dyy 21 -0.237988 1 C dzz
83 -0.182134 2 O fxyy 85 0.182134 2 O fxzz
25 -0.057656 1 C dyy 27 0.057656 1 C dzz
Vector 57 Occ=0.000000D+00 E= 2.754919D+00
MO Center= -4.6D-01, -2.6D-17, 2.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.845387 1 C fxyz 72 -0.857809 2 O dyz
20 0.475976 1 C dyz 84 -0.364268 2 O fxyz
26 -0.115311 1 C dyz 78 0.083543 2 O dyz
32 0.076559 1 C dyz
Vector 58 Occ=0.000000D+00 E= 2.950079D+00
MO Center= -8.0D-01, -2.7D-15, -1.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.402622 1 C fxxz 12 -1.980888 1 C pz
41 1.394353 1 C fyyz 43 1.394351 1 C fzzz
15 1.287736 1 C pz 24 1.270122 1 C dxz
18 -1.210411 1 C dxz 58 -0.709997 2 O pz
76 0.575321 2 O dxz 9 -0.484035 1 C pz
Vector 59 Occ=0.000000D+00 E= 2.950079D+00
MO Center= -8.0D-01, -6.6D-15, 2.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.402622 1 C fxxy 11 -1.980888 1 C py
40 1.394351 1 C fyyy 42 1.394353 1 C fyzz
14 1.287736 1 C py 23 1.270122 1 C dxy
17 -1.210411 1 C dxy 57 -0.709997 2 O py
75 0.575321 2 O dxy 8 -0.484035 1 C py
Vector 60 Occ=0.000000D+00 E= 2.967980D+00
MO Center= -6.9D-01, 2.8D-15, -2.4D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042120 1 C dyz 26 -1.443512 1 C dyz
38 -1.082969 1 C fxyz 32 0.362449 1 C dyz
72 0.205046 2 O dyz 84 -0.147129 2 O fxyz
78 0.139375 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.967981D+00
MO Center= -6.9D-01, 8.0D-15, 7.0D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021060 1 C dyy 21 -1.021060 1 C dzz
25 -0.721756 1 C dyy 27 0.721756 1 C dzz
37 -0.541485 1 C fxyy 39 0.541485 1 C fxzz
31 0.181224 1 C dyy 33 -0.181224 1 C dzz
71 0.102523 2 O dyy 73 -0.102523 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.186440D+00
MO Center= -5.1D-01, -3.6D-16, -3.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.353172 1 C pz 24 2.193239 1 C dxz
41 -1.981769 1 C fyyz 43 -1.981767 1 C fzzz
58 -1.660940 2 O pz 76 1.520074 2 O dxz
18 -1.323253 1 C dxz 15 0.441841 1 C pz
82 -0.417671 2 O fxxz 30 0.284135 1 C dxz
Vector 63 Occ=0.000000D+00 E= 3.186440D+00
MO Center= -5.1D-01, -2.0D-14, 1.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.353172 1 C py 23 2.193239 1 C dxy
40 -1.981767 1 C fyyy 42 -1.981769 1 C fyzz
57 -1.660940 2 O py 75 1.520074 2 O dxy
17 -1.323253 1 C dxy 14 0.441841 1 C py
81 -0.417671 2 O fxxy 29 0.284135 1 C dxy
Vector 64 Occ=0.000000D+00 E= 3.214956D+00
MO Center= -1.0D+00, 1.8D-14, 4.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.686247 1 C s 3 -23.023644 1 C s
22 -13.607648 1 C dxx 25 -12.406378 1 C dyy
27 -12.406378 1 C dzz 49 4.056780 2 O s
5 3.408911 1 C s 6 3.003617 1 C s
28 -2.793174 1 C dxx 31 -2.721783 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.530609D+00
MO Center= -9.2D-02, -3.9D-15, 5.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133372 1 C px 48 -10.340749 2 O s
56 6.134736 2 O px 53 5.895180 2 O px
22 5.270958 1 C dxx 3 4.855297 1 C s
4 3.917031 1 C s 68 -3.575636 2 O dxx
47 3.492516 2 O s 46 -2.670082 2 O s
Vector 66 Occ=0.000000D+00 E= 3.540400D+00
MO Center= -3.4D-01, -7.1D-16, -2.2D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.588111 1 C fxxz 70 2.353333 2 O dxz
55 -1.998325 2 O pz 24 1.716689 1 C dxz
35 1.024740 1 C fxxy 18 0.929065 1 C dxz
12 0.712807 1 C pz 69 0.672096 2 O dxy
54 -0.570708 2 O py 23 0.490274 1 C dxy
Vector 67 Occ=0.000000D+00 E= 3.540400D+00
MO Center= -3.4D-01, 6.9D-15, -2.0D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.588111 1 C fxxy 69 2.353333 2 O dxy
54 -1.998325 2 O py 23 1.716689 1 C dxy
36 -1.024740 1 C fxxz 17 0.929065 1 C dxy
11 0.712807 1 C py 70 -0.672096 2 O dxz
55 0.570708 2 O pz 24 -0.490274 1 C dxz
Vector 68 Occ=0.000000D+00 E= 3.752873D+00
MO Center= -4.3D-01, 7.7D-16, 8.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.938177 2 O s 10 -11.469658 1 C px
47 9.144548 2 O s 4 -8.266402 1 C s
56 -8.281047 2 O px 5 -7.214588 1 C s
22 -4.846144 1 C dxx 37 4.142134 1 C fxyy
39 4.142134 1 C fxzz 49 4.023098 2 O s
Vector 69 Occ=0.000000D+00 E= 4.704065D+00
MO Center= -3.1D-01, -2.9D-17, 9.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.670638 1 C s 3 -11.362216 1 C s
25 -7.144404 1 C dyy 27 -7.144404 1 C dzz
53 5.589008 2 O px 22 -4.368552 1 C dxx
47 -3.956426 2 O s 34 3.656173 1 C fxxx
68 -2.906208 2 O dxx 49 -2.681561 2 O s
Vector 70 Occ=0.000000D+00 E= 4.967405D+00
MO Center= 4.8D-01, -3.0D-18, 6.5D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.236309 2 O fyzz 87 0.804643 2 O fyyz
86 -0.745438 2 O fyyy 42 -0.292105 1 C fyzz
89 -0.268215 2 O fzzz 41 -0.105102 1 C fyyz
40 0.097368 1 C fyyy 43 0.035034 1 C fzzz
Vector 71 Occ=0.000000D+00 E= 4.967405D+00
MO Center= 4.8D-01, -5.9D-17, -1.2D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.236309 2 O fyyz 88 -0.804643 2 O fyzz
89 -0.745438 2 O fzzz 41 -0.292105 1 C fyyz
86 0.268215 2 O fyyy 42 0.105102 1 C fyzz
43 0.097368 1 C fzzz 40 -0.035034 1 C fyyy
Vector 72 Occ=0.000000D+00 E= 5.378036D+00
MO Center= 3.7D-01, 1.1D-16, -8.0D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.053124 2 O fxyz 38 1.678316 1 C fxyz
66 -0.323341 2 O dyz 20 0.240372 1 C dyz
26 0.199724 1 C dyz 78 -0.163383 2 O dyz
72 -0.118081 2 O dyz 32 0.038939 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.378036D+00
MO Center= 3.7D-01, -2.0D-19, -2.9D-18, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026562 2 O fxyy 85 -2.026562 2 O fxzz
37 0.839158 1 C fxyy 39 -0.839158 1 C fxzz
65 -0.161670 2 O dyy 67 0.161670 2 O dzz
19 0.120186 1 C dyy 21 -0.120186 1 C dzz
25 0.099862 1 C dyy 27 -0.099862 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.711689D+00
MO Center= 5.0D-01, 2.5D-16, 5.8D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.433886 2 O pz 87 -2.210922 2 O fyyz
89 -2.210921 2 O fzzz 82 -2.020169 2 O fxxz
58 -1.834780 2 O pz 15 0.933054 1 C pz
30 0.831849 1 C dxz 76 0.586652 2 O dxz
52 0.531474 2 O pz 64 -0.364106 2 O dxz
Vector 75 Occ=0.000000D+00 E= 5.711689D+00
MO Center= 5.0D-01, -3.6D-16, -4.5D-17, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.433886 2 O py 86 -2.210921 2 O fyyy
88 -2.210922 2 O fyzz 81 -2.020169 2 O fxxy
57 -1.834780 2 O py 14 0.933054 1 C py
29 0.831849 1 C dxy 75 0.586652 2 O dxy
51 0.531474 2 O py 63 -0.364106 2 O dxy
Vector 76 Occ=0.000000D+00 E= 5.972746D+00
MO Center= 4.5D-01, 6.1D-17, -1.4D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.518649 1 C s 47 -7.330411 2 O s
48 -5.618668 2 O s 53 -5.103624 2 O px
4 -4.808587 1 C s 46 4.355450 2 O s
13 4.304801 1 C px 56 3.633535 2 O px
71 2.500493 2 O dyy 73 2.500493 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.155651D+00
MO Center= 2.2D-01, -5.7D-17, 5.1D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.049811 2 O fxxz 36 -1.676346 1 C fxxz
64 -1.436797 2 O dxz 18 -0.882854 1 C dxz
81 -0.775491 2 O fxxy 35 0.634201 1 C fxxy
63 0.543573 2 O dxy 15 -0.335642 1 C pz
17 0.334004 1 C dxy 76 -0.281439 2 O dxz
Vector 78 Occ=0.000000D+00 E= 6.155651D+00
MO Center= 2.2D-01, -1.8D-16, -1.1D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.049811 2 O fxxy 35 -1.676346 1 C fxxy
63 -1.436797 2 O dxy 17 -0.882854 1 C dxy
82 0.775491 2 O fxxz 36 -0.634201 1 C fxxz
64 -0.543573 2 O dxz 14 -0.335642 1 C py
18 -0.334004 1 C dxz 75 -0.281439 2 O dxy
Vector 79 Occ=0.000000D+00 E= 6.221252D+00
MO Center= 5.0D-01, -1.8D-17, 3.8D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041924 2 O dyz 72 -1.379535 2 O dyz
84 0.792767 2 O fxyz 38 0.627113 1 C fxyz
78 0.420412 2 O dyz 32 -0.231784 1 C dyz
26 0.208999 1 C dyz 20 0.046093 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.221253D+00
MO Center= 5.0D-01, 1.7D-16, 1.3D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020962 2 O dyy 67 -1.020962 2 O dzz
71 -0.689768 2 O dyy 73 0.689768 2 O dzz
83 0.396383 2 O fxyy 85 -0.396383 2 O fxzz
37 0.313556 1 C fxyy 39 -0.313556 1 C fxzz
77 0.210206 2 O dyy 79 -0.210206 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424148D+00
MO Center= 7.0D-01, 1.8D-15, -2.1D-15, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.918004 2 O s 46 -20.556950 2 O s
68 -10.982376 2 O dxx 71 -10.984294 2 O dyy
73 -10.984294 2 O dzz 49 3.781658 2 O s
48 3.077445 2 O s 77 -2.021690 2 O dyy
79 -2.021690 2 O dzz 10 -1.966900 1 C px
Vector 82 Occ=0.000000D+00 E= 6.682972D+00
MO Center= 4.4D-01, -1.5D-16, -1.9D-15, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.781069 2 O dxz 82 -2.197084 2 O fxxz
36 2.152767 1 C fxxz 55 -1.795926 2 O pz
24 1.404358 1 C dxz 64 -1.410036 2 O dxz
18 1.247941 1 C dxz 87 1.016810 2 O fyyz
89 1.016809 2 O fzzz 12 0.487407 1 C pz
Vector 83 Occ=0.000000D+00 E= 6.682972D+00
MO Center= 4.4D-01, -9.6D-16, 9.6D-17, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.781069 2 O dxy 81 -2.197084 2 O fxxy
35 2.152767 1 C fxxy 54 -1.795926 2 O py
23 1.404358 1 C dxy 63 -1.410036 2 O dxy
17 1.247941 1 C dxy 86 1.016809 2 O fyyy
88 1.016810 2 O fyzz 11 0.487407 1 C py
Vector 84 Occ=0.000000D+00 E= 7.076114D+00
MO Center= -9.9D-02, -2.4D-16, 8.3D-17, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.312555 2 O s 4 17.669188 1 C s
46 8.175471 2 O s 3 -5.550035 1 C s
25 -5.041851 1 C dyy 27 -5.041851 1 C dzz
71 4.430741 2 O dyy 73 4.430741 2 O dzz
22 -3.991867 1 C dxx 34 2.583602 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.473503D+00
MO Center= 4.1D-02, 1.1D-16, -1.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.180809 2 O s 53 6.972442 2 O px
68 -5.960900 2 O dxx 46 -4.698818 2 O s
22 4.343783 1 C dxx 3 4.017723 1 C s
48 -3.615886 2 O s 4 -3.269148 1 C s
83 -2.918980 2 O fxyy 85 -2.918980 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.093174D+00
MO Center= -4.4D-01, 5.5D-18, -8.5D-17, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.058859 1 C s 47 9.476420 2 O s
22 -6.688253 1 C dxx 25 -6.403563 1 C dyy
27 -6.403563 1 C dzz 3 -5.103779 1 C s
46 -4.460602 2 O s 16 -3.385254 1 C dxx
68 -2.717932 2 O dxx 19 -2.657709 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644094D+01
MO Center= 4.9D-01, -9.2D-18, -2.9D-17, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.941491 2 O s 71 -5.757119 2 O dyy
73 -5.757119 2 O dzz 68 -5.663069 2 O dxx
65 -3.311252 2 O dyy 67 -3.311252 2 O dzz
62 -3.243554 2 O dxx 46 -2.416820 2 O s
49 1.987232 2 O s 45 -1.859469 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444779D+01
MO Center= -6.6D-01, -5.3D-20, -3.0D-19, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.076197 1 C s 2 -3.831880 1 C s
16 -2.690626 1 C dxx 19 -2.604574 1 C dyy
21 -2.604574 1 C dzz 4 2.445316 1 C s
22 -2.014604 1 C dxx 25 -1.772848 1 C dyy
27 -1.772848 1 C dzz 1 1.663871 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142419D+01
MO Center= 4.9D-01, -2.2D-20, 5.3D-19, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449446 2 O s 45 -4.182567 2 O s
47 -2.833967 2 O s 65 -2.741841 2 O dyy
67 -2.741841 2 O dzz 62 -2.723675 2 O dxx
44 1.709540 2 O s 48 1.266521 2 O s
49 1.044962 2 O s 77 -0.426548 2 O dyy
center of mass
--------------
x = -0.00021116 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.638615647817 0.000000000000
0.000000000000 0.000000000000 31.638615647817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.062892 0.031752 0.031752 -0.000613
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -9.244339 -12.532902 -12.532902 15.821465
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.741853 -3.870927 -3.870927 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -7.741853 -3.870927 -3.870927 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 -0.000000 0.000000 0.000000
2 O 0.920596 0.000000 0.000000 0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.29 |
----------------------------------------
| WALL | 0.01 | 0.32 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -113.35110400 -8.5D-08 0.00000 0.00000 0.00015 0.00025 21.9
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 1.13676 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -113.35110400 -8.5D-08 0.00000 0.00000 0.00015 0.00025 21.9
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 1.13676 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 -0.64959901 0.00000000 0.00000000
2 O 8.0000 0.48715872 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
O 15.994910
Effective nuclear repulsion energy (a.u.) 22.3446978620
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0006127871 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.13676 -0.00032
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.14816 | 1.13676
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 15.4s wall: 20.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
Time after variat. SCF: 23.4
Time prior to 1st pass: 23.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256288
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -113.3511040592 -1.36D+02 1.40D-06 8.11D-09 23.8
d= 0,ls=0.0,diis 2 -113.3511040539 5.25D-09 9.20D-07 6.40D-08 24.2
Total DFT energy = -113.351104053920
One electron energy = -198.035856474013
Coulomb energy = 76.211098851794
Exchange-Corr. energy = -13.871044293723
Nuclear repulsion energy = 22.344697862021
Numeric. integr. density = 14.000000007265
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888598D+01
MO Center= 4.9D-01, -1.1D-19, 4.5D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631813 2 O s 44 0.436190 2 O s
47 -0.105427 2 O s 46 0.098351 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002980D+01
MO Center= -6.5D-01, 7.6D-19, 3.3D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598368 1 C s 1 0.468201 1 C s
3 0.101586 1 C s 4 -0.091057 1 C s
Vector 3 Occ=2.000000D+00 E=-1.066066D+00
MO Center= 1.6D-01, 8.0D-16, 6.4D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.333980 2 O s 47 0.331348 2 O s
3 0.217087 1 C s 45 -0.215178 2 O s
7 0.173181 1 C px 50 -0.143685 2 O px
2 -0.114210 1 C s 44 -0.093863 2 O s
10 0.088881 1 C px 4 0.083939 1 C s
Vector 4 Occ=2.000000D+00 E=-5.144023D-01
MO Center= 4.8D-01, -7.2D-17, 7.9D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369789 2 O px 3 -0.280917 1 C s
47 0.273345 2 O s 48 0.264258 2 O s
4 -0.246469 1 C s 53 0.230551 2 O px
46 0.218226 2 O s 2 0.139856 1 C s
45 -0.126460 2 O s 7 -0.094691 1 C px
Vector 5 Occ=2.000000D+00 E=-4.279528D-01
MO Center= 1.8D-01, 3.1D-15, 3.1D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.297718 2 O py 52 0.295852 2 O pz
54 0.235611 2 O py 55 0.234135 2 O pz
8 0.174003 1 C py 9 0.172913 1 C pz
57 0.128973 2 O py 58 0.128165 2 O pz
11 0.121657 1 C py 12 0.120895 1 C pz
Vector 6 Occ=2.000000D+00 E=-4.279528D-01
MO Center= 1.8D-01, 2.5D-15, -2.4D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.297718 2 O pz 51 0.295852 2 O py
55 -0.235611 2 O pz 54 0.234135 2 O py
9 -0.174003 1 C pz 8 0.172913 1 C py
58 -0.128973 2 O pz 57 0.128165 2 O py
12 -0.121657 1 C pz 11 0.120895 1 C py
Vector 7 Occ=2.000000D+00 E=-3.315019D-01
MO Center= -8.6D-01, -5.8D-15, -6.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.340128 1 C px 4 -0.300085 1 C s
3 -0.258561 1 C s 10 0.245988 1 C px
5 -0.235180 1 C s 50 -0.219184 2 O px
2 0.144231 1 C s 53 -0.115175 2 O px
13 0.089009 1 C px 56 -0.081662 2 O px
Vector 8 Occ=0.000000D+00 E=-7.380068D-02
MO Center= -4.7D-01, -2.8D-16, 7.1D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.320561 1 C py 11 0.287702 1 C py
14 0.269441 1 C py 9 0.258492 1 C pz
51 -0.238017 2 O py 12 0.231995 1 C pz
15 0.217270 1 C pz 54 -0.216585 2 O py
52 -0.191930 2 O pz 57 -0.178101 2 O py
Vector 9 Occ=0.000000D+00 E=-7.380068D-02
MO Center= -4.7D-01, -1.5D-16, 6.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.320561 1 C pz 12 0.287702 1 C pz
15 0.269441 1 C pz 8 -0.258492 1 C py
52 -0.238017 2 O pz 11 -0.231995 1 C py
14 -0.217270 1 C py 55 -0.216585 2 O pz
51 0.191930 2 O py 58 -0.178101 2 O pz
Vector 10 Occ=0.000000D+00 E= 1.049960D-02
MO Center= -4.6D-02, 8.9D-15, -1.4D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.933371 1 C s 49 -1.458912 2 O s
28 -0.970445 1 C dxx 31 -0.856938 1 C dyy
33 -0.856938 1 C dzz 48 -0.849369 2 O s
59 0.651358 2 O px 56 0.593514 2 O px
4 0.474679 1 C s 10 0.460621 1 C px
Vector 11 Occ=0.000000D+00 E= 4.997609D-02
MO Center= 3.3D-01, -2.4D-15, 7.0D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.046844 1 C s 5 2.977785 1 C s
48 -1.536150 2 O s 59 1.527748 2 O px
31 0.851413 1 C dyy 33 0.851413 1 C dzz
28 0.760710 1 C dxx 74 -0.761981 2 O dxx
13 0.696505 1 C px 56 0.591892 2 O px
Vector 12 Occ=0.000000D+00 E= 5.652737D-02
MO Center= 6.4D-01, 4.4D-16, -7.0D-16, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.506983 2 O py 14 -0.801023 1 C py
29 -0.610692 1 C dxy 75 -0.349764 2 O dxy
57 0.292913 2 O py 61 -0.236112 2 O pz
11 -0.149038 1 C py 8 -0.142635 1 C py
15 0.125503 1 C pz 30 0.095682 1 C dxz
Vector 13 Occ=0.000000D+00 E= 5.652737D-02
MO Center= 6.4D-01, 7.4D-17, 8.2D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.506983 2 O pz 15 -0.801023 1 C pz
30 -0.610692 1 C dxz 76 -0.349764 2 O dxz
58 0.292913 2 O pz 60 0.236112 2 O py
12 -0.149038 1 C pz 9 -0.142635 1 C pz
14 -0.125503 1 C py 29 -0.095682 1 C dxy
Vector 14 Occ=0.000000D+00 E= 1.014690D-01
MO Center= 1.6D-01, -3.4D-15, 7.8D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.058011 2 O s 5 -4.321001 1 C s
6 -3.393611 1 C s 59 -3.111634 2 O px
13 -1.737997 1 C px 28 -1.152500 1 C dxx
56 -0.826242 2 O px 77 -0.777918 2 O dyy
79 -0.777918 2 O dzz 4 -0.709629 1 C s
Vector 15 Occ=0.000000D+00 E= 1.773233D-01
MO Center= -6.3D-01, 2.3D-16, 2.9D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.724077 1 C dyz 72 0.053877 2 O dyz
20 0.050855 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.773235D-01
MO Center= -6.3D-01, -3.2D-15, -9.7D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.862038 1 C dyy 33 -0.862038 1 C dzz
71 0.026939 2 O dyy 73 -0.026939 2 O dzz
19 0.025427 1 C dyy 21 -0.025427 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.058842D-01
MO Center= -1.4D+00, -2.4D-16, -9.7D-15, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.756031 1 C s 28 -4.384206 1 C dxx
31 -3.204624 1 C dyy 33 -3.204624 1 C dzz
5 -2.854546 1 C s 4 1.675151 1 C s
13 -1.177869 1 C px 56 1.173750 2 O px
3 -0.945728 1 C s 25 -0.904804 1 C dyy
Vector 18 Occ=0.000000D+00 E= 2.156346D-01
MO Center= -1.4D+00, -1.9D-14, 9.3D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.190470 1 C dxy 57 -0.777120 2 O py
11 0.669830 1 C py 75 0.296673 2 O dxy
51 -0.168033 2 O py 8 0.166217 1 C py
35 -0.131971 1 C fxxy 40 -0.094818 1 C fyyy
42 -0.094818 1 C fyzz 60 -0.092537 2 O py
Vector 19 Occ=0.000000D+00 E= 2.156346D-01
MO Center= -1.4D+00, -4.0D-16, 1.4D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.190470 1 C dxz 58 -0.777120 2 O pz
12 0.669830 1 C pz 76 0.296673 2 O dxz
52 -0.168033 2 O pz 9 0.166217 1 C pz
36 -0.131971 1 C fxxz 41 -0.094818 1 C fyyz
43 -0.094818 1 C fzzz 61 -0.092537 2 O pz
Vector 20 Occ=0.000000D+00 E= 2.432096D-01
MO Center= -2.1D-02, 6.0D-15, -7.7D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.562948 2 O s 48 -6.293078 2 O s
59 -3.395673 2 O px 31 -2.781787 1 C dyy
33 -2.781787 1 C dzz 13 2.702246 1 C px
77 -2.258163 2 O dyy 79 -2.258163 2 O dzz
74 -1.563908 2 O dxx 5 1.172648 1 C s
Vector 21 Occ=0.000000D+00 E= 2.962836D-01
MO Center= 1.6D-01, -5.2D-15, -1.1D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.382286 1 C py 29 2.184258 1 C dxy
60 -1.857878 2 O py 75 1.155832 2 O dxy
57 -1.140737 2 O py 11 -0.650174 1 C py
8 -0.220512 1 C py 23 0.182303 1 C dxy
54 0.111200 2 O py 51 -0.107040 2 O py
Vector 22 Occ=0.000000D+00 E= 2.962836D-01
MO Center= 1.6D-01, -2.7D-15, -1.7D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.382286 1 C pz 30 2.184258 1 C dxz
61 -1.857878 2 O pz 76 1.155832 2 O dxz
58 -1.140737 2 O pz 12 -0.650174 1 C pz
9 -0.220512 1 C pz 24 0.182303 1 C dxz
55 0.111200 2 O pz 52 -0.107040 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.101835D-01
MO Center= 1.2D+00, 1.9D-14, -2.0D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.385438 1 C s 48 -13.758341 2 O s
13 9.427958 1 C px 56 4.540611 2 O px
74 -4.529816 2 O dxx 49 -4.261811 2 O s
28 2.806364 1 C dxx 77 -2.659040 2 O dyy
79 -2.659040 2 O dzz 4 2.531002 1 C s
Vector 24 Occ=0.000000D+00 E= 3.509604D-01
MO Center= -6.3D-01, -5.1D-15, 1.3D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.292387 2 O s 5 -6.344389 1 C s
13 -5.158758 1 C px 6 -4.272059 1 C s
74 -2.005604 2 O dxx 59 -1.890290 2 O px
28 -1.751852 1 C dxx 48 1.562334 2 O s
77 -1.286608 2 O dyy 79 -1.286608 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.177913D-01
MO Center= 2.0D-01, -9.3D-16, -4.3D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406468 2 O dyz 32 -1.714734 1 C dyz
66 0.036260 2 O dyz 38 0.031933 1 C fxyz
Vector 26 Occ=0.000000D+00 E= 4.177914D-01
MO Center= 2.0D-01, -1.8D-14, 6.1D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203234 2 O dyy 79 -1.203234 2 O dzz
31 -0.857367 1 C dyy 33 0.857367 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.306621D-01
MO Center= 9.7D-01, 6.4D-15, -3.7D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.698977 2 O dxz 12 1.051081 1 C pz
15 0.644375 1 C pz 61 -0.622518 2 O pz
30 -0.401937 1 C dxz 55 -0.339847 2 O pz
75 0.324279 2 O dxy 24 0.172529 1 C dxz
41 -0.160943 1 C fyyz 43 -0.160943 1 C fzzz
Vector 28 Occ=0.000000D+00 E= 4.306621D-01
MO Center= 9.7D-01, 2.4D-14, 4.6D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.698977 2 O dxy 11 1.051081 1 C py
14 0.644375 1 C py 60 -0.622518 2 O py
29 -0.401937 1 C dxy 54 -0.339847 2 O py
76 -0.324279 2 O dxz 23 0.172529 1 C dxy
40 -0.160943 1 C fyyy 42 -0.160943 1 C fyzz
Vector 29 Occ=0.000000D+00 E= 5.150230D-01
MO Center= 1.5D-01, -7.0D-15, 1.4D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.323861 1 C s 48 -11.089767 2 O s
49 10.617109 2 O s 13 8.809464 1 C px
77 -5.895686 2 O dyy 79 -5.895686 2 O dzz
6 -4.491815 1 C s 28 4.018062 1 C dxx
74 -2.739633 2 O dxx 4 -2.490694 1 C s
Vector 30 Occ=0.000000D+00 E= 5.997838D-01
MO Center= -1.2D+00, -5.4D-16, -3.9D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.176892 1 C s 49 7.034299 2 O s
28 -6.071457 1 C dxx 31 -5.617245 1 C dyy
33 -5.617245 1 C dzz 5 3.405383 1 C s
13 -2.908475 1 C px 3 -2.866887 1 C s
22 -2.058103 1 C dxx 25 -1.995038 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.818904D-01
MO Center= 1.5D-01, -5.0D-16, 4.2D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.538301 1 C s 13 8.219101 1 C px
48 -4.196258 2 O s 4 -4.009053 1 C s
56 -3.500503 2 O px 77 -2.970387 2 O dyy
79 -2.970387 2 O dzz 10 -2.780591 1 C px
3 -2.176309 1 C s 28 1.968419 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.444415D-01
MO Center= -3.1D-02, 4.3D-14, -6.6D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.177175 2 O py 14 -3.283099 1 C py
29 -2.875728 1 C dxy 75 -2.725268 2 O dxy
54 -1.250413 2 O py 11 -1.019992 1 C py
60 0.960165 2 O py 51 -0.253276 2 O py
86 0.184344 2 O fyyy 88 0.184344 2 O fyzz
Vector 33 Occ=0.000000D+00 E= 7.444415D-01
MO Center= -3.1D-02, 7.9D-16, 8.2D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.177175 2 O pz 15 -3.283099 1 C pz
30 -2.875728 1 C dxz 76 -2.725268 2 O dxz
55 -1.250413 2 O pz 12 -1.019992 1 C pz
61 0.960165 2 O pz 52 -0.253276 2 O pz
87 0.184344 2 O fyyz 89 0.184344 2 O fzzz
Vector 34 Occ=0.000000D+00 E= 7.905568D-01
MO Center= -5.0D-01, -8.1D-16, -3.0D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038870 1 C dyz 32 -0.705393 1 C dyz
78 -0.581159 2 O dyz 72 0.105275 2 O dyz
38 0.065513 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.905570D-01
MO Center= -5.0D-01, -5.1D-16, -8.2D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019435 1 C dyy 27 -1.019435 1 C dzz
31 -0.352698 1 C dyy 33 0.352698 1 C dzz
77 -0.290579 2 O dyy 79 0.290579 2 O dzz
71 0.052638 2 O dyy 73 -0.052638 2 O dzz
37 0.032756 1 C fxyy 39 -0.032756 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.071323D-01
MO Center= 8.4D-01, -3.8D-14, -2.4D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.823314 1 C s 48 -21.144378 2 O s
13 12.413294 1 C px 49 -11.627837 2 O s
56 11.465337 2 O px 4 8.254403 1 C s
74 -4.633771 2 O dxx 10 4.462169 1 C px
6 3.902757 1 C s 59 2.530237 2 O px
Vector 37 Occ=0.000000D+00 E= 9.527646D-01
MO Center= -6.9D-01, 2.4D-15, 3.0D-17, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.755933 1 C py 23 2.551184 1 C dxy
75 2.353436 2 O dxy 57 -2.211201 2 O py
60 -0.881081 2 O py 29 0.683580 1 C dxy
35 0.459793 1 C fxxy 8 0.450425 1 C py
11 -0.418250 1 C py 40 0.255326 1 C fyyy
Vector 38 Occ=0.000000D+00 E= 9.527646D-01
MO Center= -6.9D-01, -5.3D-16, -1.2D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.755933 1 C pz 24 2.551184 1 C dxz
76 2.353436 2 O dxz 58 -2.211201 2 O pz
61 -0.881081 2 O pz 30 0.683580 1 C dxz
36 0.459793 1 C fxxz 9 0.450425 1 C pz
12 -0.418250 1 C pz 41 0.255326 1 C fyyz
Vector 39 Occ=0.000000D+00 E= 1.071658D+00
MO Center= 5.8D-01, -1.9D-15, 5.1D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.384503 2 O s 77 -5.421013 2 O dyy
79 -5.421013 2 O dzz 5 4.983683 1 C s
74 -3.775594 2 O dxx 6 -3.496744 1 C s
13 2.978119 1 C px 46 -2.300156 2 O s
68 -1.638836 2 O dxx 4 -1.564952 1 C s
Vector 40 Occ=0.000000D+00 E= 1.170189D+00
MO Center= -6.5D-01, -1.3D-14, 1.3D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.064255 2 O s 4 5.714114 1 C s
74 3.011014 2 O dxx 25 -2.769664 1 C dyy
27 -2.769664 1 C dzz 53 2.706987 2 O px
56 -2.397210 2 O px 3 -2.377761 1 C s
48 2.006891 2 O s 47 -1.911605 2 O s
Vector 41 Occ=0.000000D+00 E= 1.217957D+00
MO Center= -1.1D-01, 5.7D-16, 1.1D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.029749 1 C pz 76 2.144671 2 O dxz
24 1.868401 1 C dxz 58 -1.835691 2 O pz
9 -1.093630 1 C pz 41 -0.912645 1 C fyyz
43 -0.912645 1 C fzzz 36 -0.838090 1 C fxxz
55 -0.391543 2 O pz 30 0.223887 1 C dxz
Vector 42 Occ=0.000000D+00 E= 1.217957D+00
MO Center= -1.1D-01, 1.6D-14, -3.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.029749 1 C py 75 2.144671 2 O dxy
23 1.868401 1 C dxy 57 -1.835691 2 O py
8 -1.093630 1 C py 40 -0.912645 1 C fyyy
42 -0.912645 1 C fyzz 35 -0.838090 1 C fxxy
54 -0.391543 2 O py 29 0.223887 1 C dxy
Vector 43 Occ=0.000000D+00 E= 1.434277D+00
MO Center= -1.1D+00, -1.6D-15, -3.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.329215 1 C s 3 7.147235 1 C s
4 -6.607904 1 C s 22 6.583053 1 C dxx
25 6.214918 1 C dyy 27 6.214918 1 C dzz
6 -5.771091 1 C s 49 -5.627912 2 O s
28 5.045457 1 C dxx 31 4.795542 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.626120D+00
MO Center= 3.4D-01, 8.7D-16, 7.4D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933594 2 O dyy 73 -0.933594 2 O dzz
77 -0.535113 2 O dyy 79 0.535113 2 O dzz
31 0.340174 1 C dyy 33 -0.340174 1 C dzz
25 -0.273416 1 C dyy 27 0.273416 1 C dzz
37 0.245594 1 C fxyy 39 -0.245594 1 C fxzz
Vector 45 Occ=0.000000D+00 E= 1.626120D+00
MO Center= 3.4D-01, -4.5D-16, -4.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867188 2 O dyz 78 -1.070225 2 O dyz
32 0.680349 1 C dyz 26 -0.546833 1 C dyz
38 0.491189 1 C fxyz 20 0.037305 1 C dyz
84 -0.029638 2 O fxyz
Vector 46 Occ=0.000000D+00 E= 1.723967D+00
MO Center= 1.2D-01, -1.1D-15, -3.6D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.680983 2 O s 4 -18.294330 1 C s
10 -15.155075 1 C px 56 -13.919458 2 O px
5 -10.551515 1 C s 49 8.047429 2 O s
22 -5.741769 1 C dxx 53 -4.035476 2 O px
74 3.175620 2 O dxx 6 -3.085906 1 C s
Vector 47 Occ=0.000000D+00 E= 1.845021D+00
MO Center= 3.6D-01, -5.6D-16, 3.4D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.264671 2 O dxy 23 2.137166 1 C dxy
57 -1.880072 2 O py 11 1.409571 1 C py
75 0.724741 2 O dxy 14 0.642636 1 C py
29 0.345766 1 C dxy 70 -0.326579 2 O dxz
54 0.315528 2 O py 24 -0.308192 1 C dxz
Vector 48 Occ=0.000000D+00 E= 1.845021D+00
MO Center= 3.6D-01, -3.4D-16, -1.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.264671 2 O dxz 24 2.137166 1 C dxz
58 -1.880072 2 O pz 12 1.409571 1 C pz
76 0.724741 2 O dxz 15 0.642636 1 C pz
30 0.345766 1 C dxz 69 0.326579 2 O dxy
55 0.315528 2 O pz 23 0.308192 1 C dxy
Vector 49 Occ=0.000000D+00 E= 2.133877D+00
MO Center= 4.0D-01, 2.3D-14, 8.8D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.552727 1 C s 48 -11.142986 2 O s
13 8.051882 1 C px 4 6.162350 1 C s
49 -4.705475 2 O s 56 4.680943 2 O px
47 -2.643789 2 O s 3 -2.227692 1 C s
77 -1.896450 2 O dyy 79 -1.896450 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.227172D+00
MO Center= 1.7D-01, 6.4D-16, -6.2D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.619843 2 O pz 58 -2.479794 2 O pz
15 1.470583 1 C pz 30 1.464837 1 C dxz
52 -1.096400 2 O pz 24 -0.983072 1 C dxz
87 -0.859705 2 O fyyz 89 -0.859705 2 O fzzz
76 0.811621 2 O dxz 82 -0.815182 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.227172D+00
MO Center= 1.7D-01, -2.1D-14, -3.6D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.619843 2 O py 57 -2.479794 2 O py
14 1.470583 1 C py 29 1.464837 1 C dxy
51 -1.096400 2 O py 23 -0.983072 1 C dxy
86 -0.859705 2 O fyyy 88 -0.859705 2 O fyzz
75 0.811621 2 O dxy 81 -0.815182 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.571040D+00
MO Center= -6.4D-01, -2.0D-16, -2.0D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.102934 1 C fyyz 42 -1.069429 1 C fyzz
43 -0.700980 1 C fzzz 40 0.356478 1 C fyyy
87 0.104915 2 O fyyz 88 -0.053354 2 O fyzz
89 -0.034972 2 O fzzz
Vector 53 Occ=0.000000D+00 E= 2.571040D+00
MO Center= -6.4D-01, 3.0D-16, -2.6D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.102934 1 C fyzz 41 1.069429 1 C fyyz
40 -0.700980 1 C fyyy 43 -0.356478 1 C fzzz
88 0.104915 2 O fyzz 87 0.053354 2 O fyyz
86 -0.034972 2 O fyyy
Vector 54 Occ=0.000000D+00 E= 2.706917D+00
MO Center= 7.9D-01, -2.1D-15, -8.3D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.947446 2 O s 49 6.932874 2 O s
46 -5.522405 2 O s 71 -4.854256 2 O dyy
73 -4.854256 2 O dzz 68 -4.758139 2 O dxx
48 4.194977 2 O s 5 3.971410 1 C s
77 -3.941701 2 O dyy 79 -3.941701 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.732855D+00
MO Center= -6.4D-01, -4.1D-15, -4.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.485101 1 C s 3 -10.253476 1 C s
25 -6.774781 1 C dyy 27 -6.774781 1 C dzz
53 4.625476 2 O px 22 -3.483568 1 C dxx
56 -3.102488 2 O px 48 2.962240 2 O s
5 -2.627974 1 C s 49 -2.498199 2 O s
Vector 56 Occ=0.000000D+00 E= 2.754906D+00
MO Center= -4.6D-01, -5.2D-17, 3.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.922690 1 C fxyy 39 -1.922690 1 C fxzz
71 -0.428906 2 O dyy 73 0.428906 2 O dzz
19 0.237994 1 C dyy 21 -0.237994 1 C dzz
83 -0.182133 2 O fxyy 85 0.182133 2 O fxzz
25 -0.057659 1 C dyy 27 0.057659 1 C dzz
Vector 57 Occ=0.000000D+00 E= 2.754906D+00
MO Center= -4.6D-01, -7.0D-18, -1.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.845381 1 C fxyz 72 -0.857812 2 O dyz
20 0.475987 1 C dyz 84 -0.364266 2 O fxyz
26 -0.115318 1 C dyz 78 0.083545 2 O dyz
32 0.076560 1 C dyz
Vector 58 Occ=0.000000D+00 E= 2.950063D+00
MO Center= -8.0D-01, 3.6D-15, -6.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.405063 1 C fxxz 12 -1.982905 1 C pz
41 1.395770 1 C fyyz 43 1.395768 1 C fzzz
15 1.289052 1 C pz 24 1.271416 1 C dxz
18 -1.211644 1 C dxz 58 -0.710724 2 O pz
76 0.575910 2 O dxz 9 -0.484523 1 C pz
Vector 59 Occ=0.000000D+00 E= 2.950063D+00
MO Center= -8.0D-01, 9.2D-15, 3.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.405063 1 C fxxy 11 -1.982905 1 C py
40 1.395768 1 C fyyy 42 1.395770 1 C fyzz
14 1.289052 1 C py 23 1.271416 1 C dxy
17 -1.211644 1 C dxy 57 -0.710724 2 O py
75 0.575910 2 O dxy 8 -0.484523 1 C py
Vector 60 Occ=0.000000D+00 E= 2.967963D+00
MO Center= -6.9D-01, -3.4D-15, 7.5D-17, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042118 1 C dyz 26 -1.443515 1 C dyz
38 -1.082989 1 C fxyz 32 0.362450 1 C dyz
72 0.205051 2 O dyz 84 -0.147126 2 O fxyz
78 0.139375 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.967964D+00
MO Center= -6.9D-01, -9.5D-15, 1.9D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021059 1 C dyy 21 -1.021059 1 C dzz
25 -0.721758 1 C dyy 27 0.721758 1 C dzz
37 -0.541495 1 C fxyy 39 0.541495 1 C fxzz
31 0.181225 1 C dyy 33 -0.181225 1 C dzz
71 0.102526 2 O dyy 73 -0.102526 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.186425D+00
MO Center= -5.1D-01, -3.2D-14, -1.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.933527 1 C py 23 1.918749 1 C dxy
40 -1.733749 1 C fyyy 42 -1.733750 1 C fyzz
12 1.624699 1 C pz 57 -1.453077 2 O py
75 1.329840 2 O dxy 17 -1.157647 1 C dxy
24 1.062676 1 C dxz 41 -0.960217 1 C fyyz
Vector 63 Occ=0.000000D+00 E= 3.186425D+00
MO Center= -5.1D-01, 1.6D-15, -3.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.933527 1 C pz 24 1.918749 1 C dxz
41 -1.733750 1 C fyyz 43 -1.733749 1 C fzzz
11 -1.624699 1 C py 58 -1.453077 2 O pz
76 1.329840 2 O dxz 18 -1.157647 1 C dxz
23 -1.062676 1 C dxy 40 0.960216 1 C fyyy
Vector 64 Occ=0.000000D+00 E= 3.214943D+00
MO Center= -1.0D+00, 3.6D-14, 3.2D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.686273 1 C s 3 -23.023651 1 C s
22 -13.607645 1 C dxx 25 -12.406387 1 C dyy
27 -12.406387 1 C dzz 49 4.056783 2 O s
5 3.408936 1 C s 6 3.003631 1 C s
28 -2.793187 1 C dxx 31 -2.721793 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.530596D+00
MO Center= -9.2D-02, 2.6D-15, 1.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.133448 1 C px 48 -10.340858 2 O s
56 6.134799 2 O px 53 5.895191 2 O px
22 5.271016 1 C dxx 3 4.855356 1 C s
4 3.917005 1 C s 68 -3.575620 2 O dxx
47 3.492441 2 O s 46 -2.670052 2 O s
Vector 66 Occ=0.000000D+00 E= 3.540388D+00
MO Center= -3.4D-01, -2.0D-15, 1.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.176703 1 C fxxy 69 2.083509 2 O dxy
36 -1.957859 1 C fxxz 54 -1.769204 2 O py
23 1.519865 1 C dxy 70 -1.284104 2 O dxz
55 1.090392 2 O pz 24 -0.936720 1 C dxz
17 0.822536 1 C dxy 11 0.631085 1 C py
Vector 67 Occ=0.000000D+00 E= 3.540388D+00
MO Center= -3.4D-01, -1.8D-15, -3.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.176703 1 C fxxz 70 2.083509 2 O dxz
35 1.957859 1 C fxxy 55 -1.769204 2 O pz
24 1.519865 1 C dxz 69 1.284104 2 O dxy
54 -1.090392 2 O py 23 0.936720 1 C dxy
18 0.822536 1 C dxz 12 0.631085 1 C pz
Vector 68 Occ=0.000000D+00 E= 3.752861D+00
MO Center= -4.3D-01, -1.1D-15, -8.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.938174 2 O s 10 -11.469645 1 C px
47 9.144565 2 O s 4 -8.266477 1 C s
56 -8.281042 2 O px 5 -7.214588 1 C s
22 -4.846128 1 C dxx 37 4.142126 1 C fxyy
39 4.142126 1 C fxzz 49 4.023113 2 O s
Vector 69 Occ=0.000000D+00 E= 4.704050D+00
MO Center= -3.1D-01, 4.7D-16, 1.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.670664 1 C s 3 -11.362229 1 C s
25 -7.144415 1 C dyy 27 -7.144415 1 C dzz
53 5.589025 2 O px 22 -4.368561 1 C dxx
47 -3.956392 2 O s 34 3.656179 1 C fxxx
68 -2.906225 2 O dxx 49 -2.681563 2 O s
Vector 70 Occ=0.000000D+00 E= 4.967397D+00
MO Center= 4.8D-01, -6.6D-17, 2.7D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.917905 2 O fyyz 88 -1.403627 2 O fyzz
89 -0.639303 2 O fzzz 86 0.467877 2 O fyyy
41 -0.250515 1 C fyyz 42 0.183341 1 C fyzz
43 0.083505 1 C fzzz 40 -0.061113 1 C fyyy
Vector 71 Occ=0.000000D+00 E= 4.967397D+00
MO Center= 4.8D-01, 6.3D-17, 1.5D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.917905 2 O fyzz 87 1.403627 2 O fyyz
86 -0.639303 2 O fyyy 89 -0.467877 2 O fzzz
42 -0.250515 1 C fyzz 41 -0.183341 1 C fyyz
40 0.083505 1 C fyyy 43 0.061113 1 C fzzz
Vector 72 Occ=0.000000D+00 E= 5.378026D+00
MO Center= 3.7D-01, -9.7D-18, 3.3D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.053122 2 O fxyz 38 1.678313 1 C fxyz
66 -0.323345 2 O dyz 20 0.240371 1 C dyz
26 0.199723 1 C dyz 78 -0.163385 2 O dyz
72 -0.118076 2 O dyz 32 0.038940 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.378026D+00
MO Center= 3.7D-01, 3.6D-17, -8.8D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026561 2 O fxyy 85 -2.026561 2 O fxzz
37 0.839156 1 C fxyy 39 -0.839156 1 C fxzz
65 -0.161672 2 O dyy 67 0.161672 2 O dzz
19 0.120186 1 C dyy 21 -0.120186 1 C dzz
25 0.099862 1 C dyy 27 -0.099862 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.711680D+00
MO Center= 5.0D-01, 1.0D-15, 7.2D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.410519 2 O pz 87 -2.195876 2 O fyyz
89 -2.195875 2 O fzzz 82 -2.006424 2 O fxxz
58 -1.822296 2 O pz 15 0.926706 1 C pz
30 0.826189 1 C dxz 76 0.582660 2 O dxz
52 0.527856 2 O pz 54 0.428558 2 O py
Vector 75 Occ=0.000000D+00 E= 5.711680D+00
MO Center= 5.0D-01, 4.4D-15, -4.9D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.410519 2 O py 86 -2.195875 2 O fyyy
88 -2.195876 2 O fyzz 81 -2.006424 2 O fxxy
57 -1.822296 2 O py 14 0.926706 1 C py
29 0.826189 1 C dxy 75 0.582660 2 O dxy
51 0.527856 2 O py 55 -0.428558 2 O pz
Vector 76 Occ=0.000000D+00 E= 5.972734D+00
MO Center= 4.5D-01, -1.1D-15, -2.1D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.518653 1 C s 47 -7.330719 2 O s
48 -5.618709 2 O s 53 -5.103615 2 O px
4 -4.808589 1 C s 46 4.355616 2 O s
13 4.304802 1 C px 56 3.633550 2 O px
71 2.500583 2 O dyy 73 2.500583 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.155637D+00
MO Center= 2.2D-01, -1.7D-16, -8.3D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.625086 2 O fxxy 82 1.470447 2 O fxxz
35 -1.329003 1 C fxxy 36 -1.202539 1 C fxxz
63 -1.139088 2 O dxy 64 -1.030695 2 O dxz
17 -0.699924 1 C dxy 18 -0.633321 1 C dxz
14 -0.266097 1 C py 15 -0.240775 1 C pz
Vector 78 Occ=0.000000D+00 E= 6.155637D+00
MO Center= 2.2D-01, 4.0D-17, -4.5D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.625086 2 O fxxz 81 -1.470447 2 O fxxy
36 -1.329003 1 C fxxz 35 1.202539 1 C fxxy
64 -1.139088 2 O dxz 63 1.030695 2 O dxy
18 -0.699924 1 C dxz 17 0.633321 1 C dxy
15 -0.266097 1 C pz 14 0.240775 1 C py
Vector 79 Occ=0.000000D+00 E= 6.221242D+00
MO Center= 5.0D-01, -4.2D-17, -1.6D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041924 2 O dyz 72 -1.379536 2 O dyz
84 0.792775 2 O fxyz 38 0.627116 1 C fxyz
78 0.420412 2 O dyz 32 -0.231784 1 C dyz
26 0.209000 1 C dyz 20 0.046093 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.221243D+00
MO Center= 5.0D-01, -1.4D-16, 4.4D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020962 2 O dyy 67 -1.020962 2 O dzz
71 -0.689768 2 O dyy 73 0.689768 2 O dzz
83 0.396387 2 O fxyy 85 -0.396387 2 O fxzz
37 0.313558 1 C fxyy 39 -0.313558 1 C fxzz
77 0.210206 2 O dyy 79 -0.210206 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424141D+00
MO Center= 7.0D-01, -3.4D-15, -6.2D-15, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.917935 2 O s 46 -20.556913 2 O s
68 -10.982360 2 O dxx 71 -10.984273 2 O dyy
73 -10.984273 2 O dzz 49 3.781653 2 O s
48 3.077405 2 O s 77 -2.021704 2 O dyy
79 -2.021704 2 O dzz 10 -1.966909 1 C px
Vector 82 Occ=0.000000D+00 E= 6.682963D+00
MO Center= 4.4D-01, 2.8D-16, 7.7D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.571033 2 O dxz 82 -2.031151 2 O fxxz
36 1.990182 1 C fxxz 55 -1.660293 2 O pz
24 1.298297 1 C dxz 64 -1.303546 2 O dxz
18 1.153691 1 C dxz 69 1.078701 2 O dxy
87 0.940018 2 O fyyz 89 0.940017 2 O fzzz
Vector 83 Occ=0.000000D+00 E= 6.682963D+00
MO Center= 4.4D-01, -1.2D-15, 4.9D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.571033 2 O dxy 81 -2.031151 2 O fxxy
35 1.990182 1 C fxxy 54 -1.660293 2 O py
23 1.298297 1 C dxy 63 -1.303546 2 O dxy
17 1.153691 1 C dxy 70 -1.078701 2 O dxz
86 0.940017 2 O fyyy 88 0.940018 2 O fyzz
Vector 84 Occ=0.000000D+00 E= 7.076096D+00
MO Center= -9.9D-02, -1.8D-16, -1.9D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.312612 2 O s 4 17.669234 1 C s
46 8.175506 2 O s 3 -5.550065 1 C s
25 -5.041871 1 C dyy 27 -5.041871 1 C dzz
71 4.430758 2 O dyy 73 4.430758 2 O dzz
22 -3.991894 1 C dxx 34 2.583600 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.473490D+00
MO Center= 4.1D-02, -1.4D-16, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.180673 2 O s 53 6.972439 2 O px
68 -5.960868 2 O dxx 46 -4.698753 2 O s
22 4.343827 1 C dxx 3 4.017761 1 C s
48 -3.615892 2 O s 4 -3.269265 1 C s
83 -2.918977 2 O fxyy 85 -2.918977 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.093154D+00
MO Center= -4.4D-01, -5.2D-17, 2.7D-17, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.058864 1 C s 47 9.476478 2 O s
22 -6.688235 1 C dxx 25 -6.403556 1 C dyy
27 -6.403556 1 C dzz 3 -5.103776 1 C s
46 -4.460637 2 O s 16 -3.385241 1 C dxx
68 -2.717970 2 O dxx 19 -2.657699 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644093D+01
MO Center= 4.9D-01, -5.4D-17, -1.9D-17, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.941507 2 O s 71 -5.757123 2 O dyy
73 -5.757123 2 O dzz 68 -5.663073 2 O dxx
65 -3.311252 2 O dyy 67 -3.311252 2 O dzz
62 -3.243554 2 O dxx 46 -2.416829 2 O s
49 1.987233 2 O s 45 -1.859469 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444775D+01
MO Center= -6.6D-01, -5.7D-19, -3.9D-19, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.076195 1 C s 2 -3.831880 1 C s
16 -2.690627 1 C dxx 19 -2.604575 1 C dyy
21 -2.604575 1 C dzz 4 2.445321 1 C s
22 -2.014606 1 C dxx 25 -1.772849 1 C dyy
27 -1.772849 1 C dzz 1 1.663871 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142417D+01
MO Center= 4.9D-01, -4.1D-19, 7.7D-19, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449446 2 O s 45 -4.182567 2 O s
47 -2.833966 2 O s 65 -2.741842 2 O dyy
67 -2.741842 2 O dzz 62 -2.723675 2 O dxx
44 1.709540 2 O s 48 1.266521 2 O s
49 1.044963 2 O s 77 -0.426548 2 O dyy
center of mass
--------------
x = -0.00021116 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.638615647817 0.000000000000
0.000000000000 0.000000000000 31.638615647817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.062968 0.031790 0.031790 -0.000613
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -9.244177 -12.532821 -12.532821 15.821465
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.741741 -3.870871 -3.870871 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -7.741741 -3.870871 -3.870871 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134790-perm/dft-blyp-134790.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 24.8 date: Sat Nov 20 23:21:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 26.2
Time prior to 1st pass: 26.2
Total DFT energy = -113.351045314538
One electron energy = -198.234195571329
Coulomb energy = 76.310365564640
Exchange-Corr. energy = -13.876417469776
Nuclear repulsion energy = 22.449202161928
Numeric. integr. density = 14.000000169948
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.217564 0.000000 0.000000 0.011822 0.000000 0.000000
2 O 0.920596 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 30.2 date: Sat Nov 20 23:21:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 31.1
Time prior to 1st pass: 31.2
Total DFT energy = -113.351046816236
One electron energy = -197.839494456525
Coulomb energy = 76.113070579812
Exchange-Corr. energy = -13.865784958747
Nuclear repulsion energy = 22.241162019225
Numeric. integr. density = 13.999999877188
Total iterative time = 2.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.237564 0.000000 0.000000 -0.011378 0.000000 0.000000
2 O 0.920596 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 35.2 date: Sat Nov 20 23:21:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 36.1
Time prior to 1st pass: 36.2
Total DFT energy = -113.351103926614
One electron energy = -198.036076267835
Coulomb energy = 76.211639479226
Exchange-Corr. energy = -13.871122894930
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.010000 0.000000 -0.000070 0.000003 0.000000
2 O 0.920596 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 38.9 date: Sat Nov 20 23:21:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 39.9
Time prior to 1st pass: 39.9
Total DFT energy = -113.351103926614
One electron energy = -198.036076267835
Coulomb energy = 76.211639479226
Exchange-Corr. energy = -13.871122894930
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 -0.010000 0.000000 -0.000070 -0.000003 0.000000
2 O 0.920596 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 42.6 date: Sat Nov 20 23:21:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 43.6
Time prior to 1st pass: 43.6
Total DFT energy = -113.351103926614
One electron energy = -198.036076267835
Coulomb energy = 76.211639479226
Exchange-Corr. energy = -13.871122894930
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.010000 -0.000070 0.000000 0.000003
2 O 0.920596 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 46.3 date: Sat Nov 20 23:21:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.3
Time prior to 1st pass: 47.3
Total DFT energy = -113.351103926614
One electron energy = -198.036076267835
Coulomb energy = 76.211639479226
Exchange-Corr. energy = -13.871122894930
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 -0.010000 -0.000070 0.000000 -0.000003
2 O 0.920596 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 50.3 date: Sat Nov 20 23:21:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.2
Time prior to 1st pass: 51.3
Total DFT energy = -113.351046816185
One electron energy = -197.839494456512
Coulomb energy = 76.113070579852
Exchange-Corr. energy = -13.865784958751
Nuclear repulsion energy = 22.241162019225
Numeric. integr. density = 13.999999877188
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 -0.011378 0.000000 0.000000
2 O 0.930596 0.000000 0.000000 0.011378 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 55.1 date: Sat Nov 20 23:21:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 56.1
Time prior to 1st pass: 56.1
Total DFT energy = -113.351045314506
One electron energy = -198.234195571275
Coulomb energy = 76.310365564613
Exchange-Corr. energy = -13.876417469772
Nuclear repulsion energy = 22.449202161928
Numeric. integr. density = 14.000000169948
Total iterative time = 2.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 0.011822 0.000000 0.000000
2 O 0.910596 0.000000 0.000000 -0.011822 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 60.0 date: Sat Nov 20 23:21:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 61.0
Time prior to 1st pass: 61.0
Total DFT energy = -113.351103926576
One electron energy = -198.036076267824
Coulomb energy = 76.211639479247
Exchange-Corr. energy = -13.871122894924
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 -0.000070 -0.000003 0.000000
2 O 0.920596 0.010000 0.000000 0.000070 0.000003 -0.000000
atom: 2 xyz: 2(-) wall time: 63.9 date: Sat Nov 20 23:21:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 64.8
Time prior to 1st pass: 64.9
Total DFT energy = -113.351103926576
One electron energy = -198.036076267824
Coulomb energy = 76.211639479247
Exchange-Corr. energy = -13.871122894924
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 -0.000070 0.000003 0.000000
2 O 0.920596 -0.010000 0.000000 0.000070 -0.000003 -0.000000
atom: 2 xyz: 3(+) wall time: 67.6 date: Sat Nov 20 23:21:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 68.6
Time prior to 1st pass: 68.6
Total DFT energy = -113.351103926576
One electron energy = -198.036076267824
Coulomb energy = 76.211639479247
Exchange-Corr. energy = -13.871122894924
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 -0.000070 0.000000 -0.000003
2 O 0.920596 0.000000 0.010000 0.000070 -0.000000 0.000003
atom: 2 xyz: 3(-) wall time: 71.3 date: Sat Nov 20 23:21:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 72.3
Time prior to 1st pass: 72.3
Total DFT energy = -113.351103926576
One electron energy = -198.036076267824
Coulomb energy = 76.211639479246
Exchange-Corr. energy = -13.871122894924
Nuclear repulsion energy = 22.344455756925
Numeric. integr. density = 14.000000006905
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.227564 0.000000 0.000000 -0.000070 0.000000 0.000003
2 O 0.920596 0.000000 -0.010000 0.000070 -0.000000 -0.000003
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 1.1600 0.0000 0.0000 -1.1600 -0.0000 -0.0000
2 0.0000 0.0003 -0.0000 0.0000 -0.0003 -0.0000
3 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0003
4 -1.1600 0.0000 0.0000 1.1600 0.0000 0.0000
5 -0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000
6 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0003
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.6813 [ 3.2726]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.6813 [ -3.2726]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = -0.0505 [ -0.2428]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.0505 [ 0.2428]
d_dipole_y/ = -0.0000 [ -0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0505 [ -0.2428]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0505 [ 0.2428]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-134790-perm/dft-blyp-134790.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-134790-perm/dft-blyp-134790.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134790-perm/dft-blyp-134790.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 -1.2275641D+00 0.0000000D+00 0.0000000D+00 1.2000000D+01
O 2 9.2059649D-01 0.0000000D+00 0.0000000D+00 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 9.66656D+01
2 1.13050D-04 2.31012D-02
3 1.13050D-04 -3.97071D-12 2.31012D-02
4 -8.37282D+01 7.19313D-07 7.19314D-07 7.25223D+01
5 -1.96558D-04 -2.00094D-02 4.82486D-13 8.48143D-05 1.73314D-02
6 -1.96558D-04 -3.54265D-12 -2.00094D-02 8.48143D-05 1.32530D-12 1.73314D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.11 0.01 0.01 32.69 32.69 2114.41
1 -0.18900 -0.00001 -0.00001 -0.00000 -0.00065 -0.21820
2 0.00055 -0.12756 -0.13946 -0.15430 -0.15429 -0.00000
3 0.00053 -0.13946 0.12756 0.15429 -0.15430 -0.00000
4 -0.18900 -0.00001 -0.00001 -0.00000 -0.00065 0.16370
5 -0.00038 -0.12756 -0.13946 0.11576 0.11575 0.00000
6 -0.00040 -0.13946 0.12756 -0.11575 0.11576 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.113 || 0.000 0.000 0.000
2 0.008 || 0.000 0.000 0.000
3 0.008 || -0.000 -0.000 -0.000
4 32.687 || 0.000 0.066 -0.066
5 32.687 || 0.000 0.066 0.066
6 2114.408 || -1.250 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.113 || 0.000000 0.000 0.000 0.000
2 0.008 || 0.000000 0.000 0.000 0.000
3 0.008 || 0.000000 0.000 0.000 0.000
4 32.687 || 0.000373 0.009 0.363 0.327
5 32.687 || 0.000373 0.009 0.363 0.327
6 2114.408 || 0.067706 1.562 66.003 59.347
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:9.6659D-44
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 9.66656D+01
2 6.17628D-20 0.00000D+00
3 2.64698D-20 0.00000D+00 0.00000D+00
4 -8.37282D+01 -3.27190D-20 -3.14054D-20 7.25223D+01
5 -1.52848D-20 0.00000D+00 5.69402D-29 1.32391D-20 0.00000D+00
6 -1.52848D-20 -4.55522D-28 0.00000D+00 1.32391D-20 1.97278D-28 0.00000D+00
center of mass
--------------
x = -0.00021116 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.638615647817 0.000000000000
0.000000000000 0.000000000000 31.638615647817
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 1.902744 cm-1 ( 2.737563 K)
C= 1.902744 cm-1 ( 2.737563 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 3.021 kcal/mol ( 0.004815 au)
Thermal correction to Energy = 4.502 kcal/mol ( 0.007174 au)
Thermal correction to Enthalpy = 5.094 kcal/mol ( 0.008118 au)
Total Entropy = 47.211 cal/mol-K
- Translational = 35.907 cal/mol-K (mol. weight = 27.9949)
- Rotational = 11.303 cal/mol-K (symmetry # = 1)
- Vibrational = 0.001 cal/mol-K
Cv (constant volume heat capacity) = 4.973 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.008 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 2114.41
1 0.00000 0.00000 0.00000 0.00000 -0.18900 -0.21820
2 0.28868 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.28868 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 -0.18900 0.16370
5 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || -0.000 -0.070 -0.000
2 0.000 || -0.000 -0.000 -0.070
3 0.000 || -0.000 0.061 -0.000
4 0.000 || 0.000 -0.000 0.061
5 0.000 || 0.000 0.000 0.000
6 2114.408 || -1.250 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000213 0.005 0.208 0.187
2 0.000 || 0.000213 0.005 0.208 0.187
3 0.000 || 0.000160 0.004 0.156 0.140
4 0.000 || 0.000160 0.004 0.156 0.140
5 0.000 || 0.000000 0.000 0.000 0.000
6 2114.408 || 0.067706 1.562 66.003 59.347
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 45.3s wall: 53.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=C1O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C Def2-TZVPD 13 43 6s3p3d1f
O Def2-TZVPD 14 46 6s4p3d1f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.22756412 0.00000000 0.00000000 2.096
2 0.92059649 0.00000000 0.00000000 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 64, 0 ) 0
number of -cosmo- surface points = 176
molecular surface = 59.029 angstrom**2
molecular volume = 39.036 angstrom**3
G(cav/disp) = 1.155 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
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: 89
number of shells: 27
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 9.0 434
O 0.60 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 98
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=blyp formula=C1O1 charge=0 mult=1
Time after variat. SCF: 76.4
Time prior to 1st pass: 76.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255552
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -113.3511040600 -1.36D+02 3.80D-07 1.32D-09 76.9
d= 0,ls=0.0,diis 2 -113.3511040597 3.05D-10 2.76D-07 5.11D-09 77.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258636
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -113.3517957429 -6.92D-04 5.13D-04 1.78D-04 77.9
d= 0,ls=0.0,diis 2 -113.3518495863 -5.38D-05 3.52D-05 2.00D-05 78.4
d= 0,ls=0.0,diis 3 -113.3518509874 -1.40D-06 1.75D-05 9.25D-06 78.9
d= 0,ls=0.0,diis 4 -113.3518508723 1.15D-07 1.21D-05 1.03D-05 79.4
d= 0,ls=0.0,diis 5 -113.3518517525 -8.80D-07 2.25D-06 1.26D-07 79.9
Total DFT energy = -113.351851752492
One electron energy = -198.002421482344
Coulomb energy = 76.199983131829
Exchange-Corr. energy = -13.870653725651
Nuclear repulsion energy = 22.344697862021
COSMO energy = -0.023457538348
Numeric. integr. density = 14.000000008691
Total iterative time = 3.5s
COSMO solvation results
-----------------------
gas phase energy = -113.351104059672
sol phase energy = -113.351851752492
(electrostatic) solvation energy = 0.000747692820 ( 0.47 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888488D+01
MO Center= 4.9D-01, 1.6D-19, -7.3D-20, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.631812 2 O s 44 0.436191 2 O s
47 -0.105422 2 O s 46 0.098348 2 O s
Vector 2 Occ=2.000000D+00 E=-1.002945D+01
MO Center= -6.5D-01, -2.0D-17, 7.5D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.598367 1 C s 1 0.468204 1 C s
3 0.101592 1 C s 4 -0.091111 1 C s
Vector 3 Occ=2.000000D+00 E=-1.064562D+00
MO Center= 1.6D-01, 6.3D-16, 1.1D-15, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.334173 2 O s 47 0.331617 2 O s
3 0.217309 1 C s 45 -0.215256 2 O s
7 0.173217 1 C px 50 -0.143540 2 O px
2 -0.114232 1 C s 44 -0.093896 2 O s
10 0.089077 1 C px 4 0.084853 1 C s
Vector 4 Occ=2.000000D+00 E=-5.141437D-01
MO Center= 4.8D-01, 4.0D-16, 5.8D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.369558 2 O px 3 -0.280743 1 C s
47 0.272613 2 O s 48 0.255305 2 O s
4 -0.244878 1 C s 53 0.231042 2 O px
46 0.217506 2 O s 2 0.139917 1 C s
45 -0.126200 2 O s 7 -0.094540 1 C px
Vector 5 Occ=2.000000D+00 E=-4.262149D-01
MO Center= 1.8D-01, 5.9D-16, -5.3D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.314359 2 O py 52 -0.278508 2 O pz
54 0.249049 2 O py 55 -0.220647 2 O pz
8 0.183900 1 C py 9 -0.162927 1 C pz
57 0.135304 2 O py 11 0.129373 1 C py
58 -0.119873 2 O pz 12 -0.114619 1 C pz
Vector 6 Occ=2.000000D+00 E=-4.262149D-01
MO Center= 1.8D-01, -1.3D-15, -1.8D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.314359 2 O pz 51 0.278508 2 O py
55 0.249049 2 O pz 54 0.220647 2 O py
9 0.183900 1 C pz 8 0.162927 1 C py
58 0.135304 2 O pz 12 0.129373 1 C pz
57 0.119873 2 O py 11 0.114619 1 C py
Vector 7 Occ=2.000000D+00 E=-3.323853D-01
MO Center= -8.7D-01, -1.3D-15, 1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.339850 1 C px 4 -0.304340 1 C s
3 -0.256646 1 C s 10 0.242864 1 C px
5 -0.239261 1 C s 50 -0.218690 2 O px
2 0.143875 1 C s 53 -0.116730 2 O px
13 0.090056 1 C px 56 -0.083724 2 O px
Vector 8 Occ=0.000000D+00 E=-7.309122D-02
MO Center= -4.7D-01, -1.7D-16, -5.4D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.395581 1 C py 11 0.352547 1 C py
14 0.322849 1 C py 51 -0.292719 2 O py
54 -0.267034 2 O py 57 -0.209931 2 O py
29 -0.168908 1 C dxy 9 0.115227 1 C pz
12 0.102692 1 C pz 15 0.094041 1 C pz
Vector 9 Occ=0.000000D+00 E=-7.309122D-02
MO Center= -4.7D-01, 2.7D-16, -9.1D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395581 1 C pz 12 0.352547 1 C pz
15 0.322849 1 C pz 52 -0.292719 2 O pz
55 -0.267034 2 O pz 58 -0.209931 2 O pz
30 -0.168908 1 C dxz 8 -0.115227 1 C py
11 -0.102692 1 C py 14 -0.094041 1 C py
Vector 10 Occ=0.000000D+00 E= 1.137687D-02
MO Center= -1.1D-01, -5.5D-15, 1.6D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.076333 1 C s 49 -1.795500 2 O s
28 -0.937379 1 C dxx 31 -0.857918 1 C dyy
33 -0.857918 1 C dzz 48 -0.796998 2 O s
59 0.714142 2 O px 56 0.588316 2 O px
13 0.476941 1 C px 4 0.461952 1 C s
Vector 11 Occ=0.000000D+00 E= 4.747206D-02
MO Center= 2.6D-01, 1.5D-16, 2.5D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.952957 1 C s 5 -2.653546 1 C s
59 -1.440647 2 O px 48 1.381538 2 O s
31 -0.814294 1 C dyy 33 -0.814294 1 C dzz
74 0.734019 2 O dxx 49 -0.675448 2 O s
28 -0.615234 1 C dxx 4 -0.555590 1 C s
Vector 12 Occ=0.000000D+00 E= 5.850551D-02
MO Center= 6.3D-01, 1.1D-15, -1.3D-14, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.534837 2 O pz 15 -0.829242 1 C pz
30 -0.655812 1 C dxz 76 -0.350272 2 O dxz
58 0.310619 2 O pz 9 -0.144438 1 C pz
12 -0.144451 1 C pz 55 -0.089983 2 O pz
24 -0.061457 1 C dxz 52 -0.046144 2 O pz
Vector 13 Occ=0.000000D+00 E= 5.850551D-02
MO Center= 6.3D-01, 1.3D-14, -1.4D-16, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.534837 2 O py 14 -0.829242 1 C py
29 -0.655812 1 C dxy 75 -0.350272 2 O dxy
57 0.310619 2 O py 8 -0.144438 1 C py
11 -0.144451 1 C py 54 -0.089983 2 O py
23 -0.061457 1 C dxy 51 -0.046144 2 O py
Vector 14 Occ=0.000000D+00 E= 1.000969D-01
MO Center= 1.9D-01, -1.6D-14, -9.6D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.803574 2 O s 5 -4.728402 1 C s
59 -3.108843 2 O px 6 -2.758507 1 C s
13 -1.944943 1 C px 28 -1.419246 1 C dxx
56 -0.795650 2 O px 4 -0.654280 1 C s
77 -0.653743 2 O dyy 79 -0.653743 2 O dzz
Vector 15 Occ=0.000000D+00 E= 1.807861D-01
MO Center= -6.4D-01, 1.8D-15, 6.6D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.732770 1 C dyz 72 0.054870 2 O dyz
20 0.050821 1 C dyz
Vector 16 Occ=0.000000D+00 E= 1.809437D-01
MO Center= -6.4D-01, 1.4D-15, -5.7D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.866401 1 C dyy 33 -0.866401 1 C dzz
71 0.027456 2 O dyy 73 -0.027456 2 O dzz
19 0.025412 1 C dyy 21 -0.025412 1 C dzz
Vector 17 Occ=0.000000D+00 E= 2.033142D-01
MO Center= -1.4D+00, 1.9D-15, 4.0D-15, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.946616 1 C s 28 -4.357661 1 C dxx
31 -2.988334 1 C dyy 33 -2.988334 1 C dzz
5 -2.678232 1 C s 4 1.777090 1 C s
49 -1.734595 2 O s 56 1.237005 2 O px
13 -1.211239 1 C px 77 0.986732 2 O dyy
Vector 18 Occ=0.000000D+00 E= 2.127807D-01
MO Center= -1.4D+00, 5.0D-15, 6.8D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.864990 1 C dxy 30 1.163109 1 C dxz
57 -0.672657 2 O py 11 0.570489 1 C py
58 -0.419506 2 O pz 12 0.355788 1 C pz
75 0.252014 2 O dxy 76 0.157170 2 O dxz
51 -0.143512 2 O py 8 0.140438 1 C py
Vector 19 Occ=0.000000D+00 E= 2.127807D-01
MO Center= -1.4D+00, 5.2D-15, -3.5D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.864990 1 C dxz 29 -1.163109 1 C dxy
58 -0.672657 2 O pz 12 0.570489 1 C pz
57 0.419506 2 O py 11 -0.355788 1 C py
76 0.252014 2 O dxz 75 -0.157170 2 O dxy
52 -0.143512 2 O pz 9 0.140438 1 C pz
Vector 20 Occ=0.000000D+00 E= 2.419338D-01
MO Center= 4.7D-03, -2.9D-15, 1.6D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.631765 2 O s 48 -6.415489 2 O s
59 -3.441186 2 O px 31 -3.019536 1 C dyy
33 -3.019536 1 C dzz 13 2.733448 1 C px
77 -2.255838 2 O dyy 79 -2.255838 2 O dzz
74 -1.585345 2 O dxx 5 1.158682 1 C s
Vector 21 Occ=0.000000D+00 E= 2.994062D-01
MO Center= 1.6D-01, -7.5D-15, -1.2D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.390651 1 C py 29 2.176746 1 C dxy
60 -1.856524 2 O py 75 1.190295 2 O dxy
57 -1.147625 2 O py 11 -0.633111 1 C py
8 -0.221244 1 C py 23 0.184664 1 C dxy
54 0.110319 2 O py 51 -0.108593 2 O py
Vector 22 Occ=0.000000D+00 E= 2.994062D-01
MO Center= 1.6D-01, -2.6D-15, -1.0D-14, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.390651 1 C pz 30 2.176746 1 C dxz
61 -1.856524 2 O pz 76 1.190295 2 O dxz
58 -1.147625 2 O pz 12 -0.633111 1 C pz
9 -0.221244 1 C pz 24 0.184664 1 C dxz
55 0.110319 2 O pz 52 -0.108593 2 O pz
Vector 23 Occ=0.000000D+00 E= 3.076889D-01
MO Center= 1.2D+00, 1.3D-14, 1.8D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.182200 1 C s 48 -13.665538 2 O s
13 9.278598 1 C px 74 -4.565364 2 O dxx
56 4.520608 2 O px 49 -3.972529 2 O s
28 2.782850 1 C dxx 77 -2.666633 2 O dyy
79 -2.666633 2 O dzz 4 2.513095 1 C s
Vector 24 Occ=0.000000D+00 E= 3.502874D-01
MO Center= -6.5D-01, -1.8D-14, -1.3D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.342856 2 O s 5 -6.792458 1 C s
13 -5.467868 1 C px 6 -4.049034 1 C s
28 -1.946538 1 C dxx 59 -1.935054 2 O px
48 1.914389 2 O s 74 -1.896023 2 O dxx
77 -1.163342 2 O dyy 79 -1.163342 2 O dzz
Vector 25 Occ=0.000000D+00 E= 4.201296D-01
MO Center= 2.1D-01, -3.2D-14, 2.5D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.406377 2 O dyz 32 -1.705335 1 C dyz
66 0.036305 2 O dyz 38 0.031984 1 C fxyz
20 0.025006 1 C dyz
Vector 26 Occ=0.000000D+00 E= 4.201668D-01
MO Center= 2.1D-01, -7.0D-16, 2.6D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.203184 2 O dyy 79 -1.203184 2 O dzz
31 -0.852624 1 C dyy 33 0.852624 1 C dzz
Vector 27 Occ=0.000000D+00 E= 4.299534D-01
MO Center= 9.6D-01, 1.7D-14, -1.2D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.934895 2 O dxz 75 1.904362 2 O dxy
12 0.763094 1 C pz 11 0.751053 1 C py
15 0.442968 1 C pz 61 -0.438801 2 O pz
14 0.435978 1 C py 60 -0.431877 2 O py
30 -0.295732 1 C dxz 29 -0.291066 1 C dxy
Vector 28 Occ=0.000000D+00 E= 4.299534D-01
MO Center= 9.6D-01, 1.3D-14, -3.9D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.934895 2 O dxy 76 -1.904362 2 O dxz
11 0.763094 1 C py 12 -0.751053 1 C pz
14 0.442968 1 C py 60 -0.438801 2 O py
15 -0.435978 1 C pz 61 0.431877 2 O pz
29 -0.295732 1 C dxy 30 0.291066 1 C dxz
Vector 29 Occ=0.000000D+00 E= 5.154395D-01
MO Center= 1.7D-01, 9.7D-15, 1.1D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.154059 1 C s 48 -10.956216 2 O s
49 10.776054 2 O s 13 8.715548 1 C px
77 -5.906432 2 O dyy 79 -5.906432 2 O dzz
6 -4.570626 1 C s 28 4.000751 1 C dxx
74 -2.744123 2 O dxx 4 -2.532201 1 C s
Vector 30 Occ=0.000000D+00 E= 5.986528D-01
MO Center= -1.2D+00, 1.4D-15, 4.4D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.229300 1 C s 49 6.857957 2 O s
28 -6.053054 1 C dxx 31 -5.618860 1 C dyy
33 -5.618860 1 C dzz 5 3.567977 1 C s
3 -2.869499 1 C s 13 -2.821001 1 C px
22 -2.041768 1 C dxx 25 -2.001678 1 C dyy
Vector 31 Occ=0.000000D+00 E= 6.819887D-01
MO Center= 1.5D-01, 2.8D-15, 1.4D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.577675 1 C s 13 8.202381 1 C px
48 -4.208139 2 O s 4 -4.026327 1 C s
56 -3.486776 2 O px 77 -2.969475 2 O dyy
79 -2.969475 2 O dzz 10 -2.773131 1 C px
3 -2.185404 1 C s 28 1.932478 1 C dxx
Vector 32 Occ=0.000000D+00 E= 7.467324D-01
MO Center= -3.5D-02, 5.0D-14, 1.7D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 4.158888 2 O py 14 -3.256305 1 C py
29 -2.861206 1 C dxy 75 -2.704526 2 O dxy
54 -1.250480 2 O py 11 -1.025792 1 C py
60 0.948894 2 O py 51 -0.254300 2 O py
86 0.184164 2 O fyyy 88 0.184165 2 O fyzz
Vector 33 Occ=0.000000D+00 E= 7.467324D-01
MO Center= -3.5D-02, -4.8D-17, 3.5D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 4.158888 2 O pz 15 -3.256305 1 C pz
30 -2.861206 1 C dxz 76 -2.704526 2 O dxz
55 -1.250480 2 O pz 12 -1.025792 1 C pz
61 0.948894 2 O pz 52 -0.254300 2 O pz
87 0.184165 2 O fyyz 89 0.184164 2 O fzzz
Vector 34 Occ=0.000000D+00 E= 7.927164D-01
MO Center= -5.0D-01, -1.6D-16, -1.9D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038654 1 C dyz 32 -0.707424 1 C dyz
78 -0.580354 2 O dyz 72 0.104822 2 O dyz
38 0.063268 1 C fxyz
Vector 35 Occ=0.000000D+00 E= 7.927660D-01
MO Center= -5.0D-01, 1.4D-15, -2.9D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019320 1 C dyy 27 -1.019320 1 C dzz
31 -0.353772 1 C dyy 33 0.353772 1 C dzz
77 -0.290157 2 O dyy 79 0.290157 2 O dzz
71 0.052412 2 O dyy 73 -0.052412 2 O dzz
37 0.031629 1 C fxyy 39 -0.031629 1 C fxzz
Vector 36 Occ=0.000000D+00 E= 8.059375D-01
MO Center= 8.5D-01, -5.4D-14, -3.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.886965 1 C s 48 -21.200370 2 O s
13 12.490472 1 C px 49 -11.560064 2 O s
56 11.474826 2 O px 4 8.216474 1 C s
74 -4.680882 2 O dxx 10 4.462070 1 C px
6 3.800811 1 C s 59 2.532369 2 O px
Vector 37 Occ=0.000000D+00 E= 9.521345D-01
MO Center= -6.9D-01, 1.7D-16, 1.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.625723 1 C pz 24 2.414544 1 C dxz
76 2.241369 2 O dxz 58 -2.118495 2 O pz
14 0.918159 1 C py 23 0.844315 1 C dxy
61 -0.838708 2 O pz 75 0.783759 2 O dxy
57 -0.740793 2 O py 30 0.664698 1 C dxz
Vector 38 Occ=0.000000D+00 E= 9.521345D-01
MO Center= -6.9D-01, 3.5D-15, -1.8D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.625723 1 C py 23 2.414544 1 C dxy
75 2.241369 2 O dxy 57 -2.118495 2 O py
15 -0.918159 1 C pz 24 -0.844315 1 C dxz
60 -0.838708 2 O py 76 -0.783759 2 O dxz
58 0.740793 2 O pz 29 0.664698 1 C dxy
Vector 39 Occ=0.000000D+00 E= 1.072885D+00
MO Center= 5.7D-01, 7.9D-16, 9.2D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.435199 2 O s 77 -5.392407 2 O dyy
79 -5.392407 2 O dzz 5 4.798770 1 C s
74 -3.730948 2 O dxx 6 -3.498812 1 C s
13 2.874571 1 C px 46 -2.303896 2 O s
68 -1.641705 2 O dxx 4 -1.566954 1 C s
Vector 40 Occ=0.000000D+00 E= 1.168689D+00
MO Center= -6.5D-01, -4.8D-15, 2.4D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -6.185076 2 O s 4 5.674725 1 C s
74 3.015193 2 O dxx 25 -2.708783 1 C dyy
27 -2.708783 1 C dzz 53 2.718238 2 O px
56 -2.372589 2 O px 3 -2.302775 1 C s
48 1.957239 2 O s 47 -1.917308 2 O s
Vector 41 Occ=0.000000D+00 E= 1.220240D+00
MO Center= -1.1D-01, 6.6D-16, 3.4D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.029009 1 C pz 76 2.137193 2 O dxz
24 1.862388 1 C dxz 58 -1.825180 2 O pz
9 -1.094506 1 C pz 41 -0.912456 1 C fyyz
43 -0.912474 1 C fzzz 36 -0.840071 1 C fxxz
55 -0.392986 2 O pz 30 0.216420 1 C dxz
Vector 42 Occ=0.000000D+00 E= 1.220240D+00
MO Center= -1.1D-01, 4.8D-15, 4.0D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.029009 1 C py 75 2.137193 2 O dxy
23 1.862388 1 C dxy 57 -1.825180 2 O py
8 -1.094506 1 C py 40 -0.912474 1 C fyyy
42 -0.912456 1 C fyzz 35 -0.840071 1 C fxxy
54 -0.392986 2 O py 29 0.216420 1 C dxy
Vector 43 Occ=0.000000D+00 E= 1.433083D+00
MO Center= -1.1D+00, 5.1D-15, 2.8D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -7.429978 1 C s 3 7.166478 1 C s
4 -6.764206 1 C s 22 6.538726 1 C dxx
25 6.238689 1 C dyy 27 6.238689 1 C dzz
6 -5.821456 1 C s 49 -5.470828 2 O s
28 5.051823 1 C dxx 31 4.798287 1 C dyy
Vector 44 Occ=0.000000D+00 E= 1.628098D+00
MO Center= 3.4D-01, -1.2D-15, -1.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.866835 2 O dyz 78 -1.070850 2 O dyz
32 0.679610 1 C dyz 26 -0.545738 1 C dyz
38 0.492549 1 C fxyz 20 0.037183 1 C dyz
84 -0.029092 2 O fxyz
Vector 45 Occ=0.000000D+00 E= 1.628114D+00
MO Center= 3.4D-01, 2.4D-15, -2.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.933416 2 O dyy 73 -0.933416 2 O dzz
77 -0.535444 2 O dyy 79 0.535444 2 O dzz
31 0.339804 1 C dyy 33 -0.339804 1 C dzz
25 -0.272867 1 C dyy 27 0.272867 1 C dzz
37 0.246276 1 C fxyy 39 -0.246276 1 C fxzz
Vector 46 Occ=0.000000D+00 E= 1.724435D+00
MO Center= 1.3D-01, -2.7D-15, -2.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 21.680778 2 O s 4 -18.251745 1 C s
10 -15.144499 1 C px 56 -13.920816 2 O px
5 -10.514690 1 C s 49 8.072824 2 O s
22 -5.772288 1 C dxx 53 -4.033954 2 O px
74 3.178683 2 O dxx 6 -3.050201 1 C s
Vector 47 Occ=0.000000D+00 E= 1.845548D+00
MO Center= 3.6D-01, -1.9D-16, -8.7D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.166942 2 O dxz 24 2.045698 1 C dxz
58 -1.800470 2 O pz 12 1.353884 1 C pz
69 -0.735235 2 O dxy 23 -0.694097 1 C dxy
76 0.695419 2 O dxz 15 0.614209 1 C pz
57 0.610893 2 O py 11 -0.459368 1 C py
Vector 48 Occ=0.000000D+00 E= 1.845548D+00
MO Center= 3.6D-01, -4.6D-15, 6.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.166942 2 O dxy 23 2.045698 1 C dxy
57 -1.800470 2 O py 11 1.353884 1 C py
70 0.735235 2 O dxz 24 0.694097 1 C dxz
75 0.695419 2 O dxy 14 0.614209 1 C py
58 -0.610893 2 O pz 12 0.459368 1 C pz
Vector 49 Occ=0.000000D+00 E= 2.134288D+00
MO Center= 4.0D-01, 8.6D-15, 1.4D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.567566 1 C s 48 -11.123757 2 O s
13 8.058008 1 C px 4 6.125047 1 C s
49 -4.670685 2 O s 56 4.678592 2 O px
47 -2.606783 2 O s 3 -2.213076 1 C s
77 -1.913132 2 O dyy 79 -1.913132 2 O dzz
Vector 50 Occ=0.000000D+00 E= 2.229176D+00
MO Center= 1.7D-01, -2.7D-16, -1.4D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.606266 2 O pz 58 -2.472690 2 O pz
15 1.465710 1 C pz 30 1.459049 1 C dxz
52 -1.092514 2 O pz 24 -0.977684 1 C dxz
87 -0.856459 2 O fyyz 89 -0.856459 2 O fzzz
76 0.810246 2 O dxz 82 -0.811692 2 O fxxz
Vector 51 Occ=0.000000D+00 E= 2.229176D+00
MO Center= 1.7D-01, -8.8D-15, 1.1D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.606266 2 O py 57 -2.472690 2 O py
14 1.465710 1 C py 29 1.459049 1 C dxy
51 -1.092514 2 O py 23 -0.977684 1 C dxy
86 -0.856459 2 O fyyy 88 -0.856459 2 O fyzz
75 0.810246 2 O dxy 81 -0.811692 2 O fxxy
Vector 52 Occ=0.000000D+00 E= 2.572615D+00
MO Center= -6.4D-01, -8.3D-16, -8.7D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.131925 1 C fyyz 42 -1.010431 1 C fyzz
43 -0.710637 1 C fzzz 40 0.336808 1 C fyyy
87 0.106296 2 O fyyz 88 -0.050379 2 O fyzz
89 -0.035440 2 O fzzz
Vector 53 Occ=0.000000D+00 E= 2.572615D+00
MO Center= -6.4D-01, 2.2D-16, 3.2D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.131925 1 C fyzz 41 1.010431 1 C fyyz
40 -0.710637 1 C fyyy 43 -0.336808 1 C fzzz
88 0.106296 2 O fyzz 87 0.050379 2 O fyyz
86 -0.035440 2 O fyyy
Vector 54 Occ=0.000000D+00 E= 2.707429D+00
MO Center= 7.9D-01, 1.6D-15, 2.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.993889 2 O s 49 6.998516 2 O s
46 -5.521681 2 O s 71 -4.854639 2 O dyy
73 -4.854639 2 O dzz 68 -4.730760 2 O dxx
48 4.209720 2 O s 5 3.948640 1 C s
77 -3.950579 2 O dyy 79 -3.950579 2 O dzz
Vector 55 Occ=0.000000D+00 E= 2.732328D+00
MO Center= -6.5D-01, -1.8D-15, -2.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.316379 1 C s 3 -10.175541 1 C s
25 -6.733739 1 C dyy 27 -6.733739 1 C dzz
53 4.596985 2 O px 22 -3.444542 1 C dxx
56 -3.099513 2 O px 48 3.029427 2 O s
5 -2.567520 1 C s 49 -2.398847 2 O s
Vector 56 Occ=0.000000D+00 E= 2.755625D+00
MO Center= -4.6D-01, 1.1D-15, -6.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.846294 1 C fxyz 72 -0.858394 2 O dyz
20 0.474240 1 C dyz 84 -0.363966 2 O fxyz
26 -0.113128 1 C dyz 78 0.083449 2 O dyz
32 0.076067 1 C dyz
Vector 57 Occ=0.000000D+00 E= 2.755631D+00
MO Center= -4.6D-01, -3.6D-16, 3.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.923146 1 C fxyy 39 -1.923146 1 C fxzz
71 -0.429196 2 O dyy 73 0.429196 2 O dzz
19 0.237122 1 C dyy 21 -0.237122 1 C dzz
83 -0.181986 2 O fxyy 85 0.181986 2 O fxzz
25 -0.056566 1 C dyy 27 0.056566 1 C dzz
Vector 58 Occ=0.000000D+00 E= 2.950140D+00
MO Center= -8.0D-01, -8.0D-16, -8.7D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.226064 1 C fxxy 11 -1.821287 1 C py
40 1.282948 1 C fyyy 42 1.282948 1 C fyzz
14 1.193244 1 C py 23 1.181311 1 C dxy
17 -1.120671 1 C dxy 36 0.924671 1 C fxxz
12 -0.756533 1 C pz 57 -0.663452 2 O py
Vector 59 Occ=0.000000D+00 E= 2.950140D+00
MO Center= -8.0D-01, 1.1D-15, 1.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.226064 1 C fxxz 12 -1.821287 1 C pz
41 1.282948 1 C fyyz 43 1.282948 1 C fzzz
15 1.193244 1 C pz 24 1.181311 1 C dxz
18 -1.120671 1 C dxz 35 -0.924671 1 C fxxy
11 0.756533 1 C py 58 -0.663452 2 O pz
Vector 60 Occ=0.000000D+00 E= 2.969078D+00
MO Center= -6.9D-01, 2.4D-15, 4.7D-15, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.042521 1 C dyz 26 -1.444398 1 C dyz
38 -1.079636 1 C fxyz 32 0.362908 1 C dyz
72 0.204519 2 O dyz 84 -0.147429 2 O fxyz
78 0.139261 2 O dyz
Vector 61 Occ=0.000000D+00 E= 2.969097D+00
MO Center= -6.9D-01, -7.0D-15, 4.5D-16, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.021260 1 C dyy 21 -1.021260 1 C dzz
25 -0.722210 1 C dyy 27 0.722210 1 C dzz
37 -0.539820 1 C fxyy 39 0.539820 1 C fxzz
31 0.181461 1 C dyy 33 -0.181461 1 C dzz
71 0.102264 2 O dyy 73 -0.102264 2 O dzz
Vector 62 Occ=0.000000D+00 E= 3.187804D+00
MO Center= -5.1D-01, 1.8D-15, 9.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.330451 1 C pz 24 2.170974 1 C dxz
41 -1.968374 1 C fyyz 43 -1.968373 1 C fzzz
58 -1.644418 2 O pz 76 1.504777 2 O dxz
18 -1.307803 1 C dxz 11 0.450877 1 C py
15 0.433694 1 C pz 82 -0.412794 2 O fxxz
Vector 63 Occ=0.000000D+00 E= 3.187804D+00
MO Center= -5.1D-01, -5.8D-14, 7.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.330451 1 C py 23 2.170974 1 C dxy
40 -1.968373 1 C fyyy 42 -1.968374 1 C fyzz
57 -1.644418 2 O py 75 1.504777 2 O dxy
17 -1.307803 1 C dxy 12 -0.450877 1 C pz
14 0.433694 1 C py 81 -0.412794 2 O fxxy
Vector 64 Occ=0.000000D+00 E= 3.213931D+00
MO Center= -1.0D+00, 6.3D-14, -1.2D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.773837 1 C s 3 -23.028836 1 C s
22 -13.584862 1 C dxx 25 -12.416950 1 C dyy
27 -12.416950 1 C dzz 49 4.022081 2 O s
5 3.428158 1 C s 6 3.017943 1 C s
28 -2.800589 1 C dxx 31 -2.724089 1 C dyy
Vector 65 Occ=0.000000D+00 E= 3.531666D+00
MO Center= -8.8D-02, 5.5D-15, -6.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.118559 1 C px 48 -10.325753 2 O s
56 6.126841 2 O px 53 5.897440 2 O px
22 5.323020 1 C dxx 3 4.953299 1 C s
4 3.741348 1 C s 68 -3.577863 2 O dxx
47 3.501071 2 O s 46 -2.672953 2 O s
Vector 66 Occ=0.000000D+00 E= 3.540619D+00
MO Center= -3.4D-01, -1.0D-15, 5.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 3.641056 1 C fxxz 70 2.390242 2 O dxz
55 -2.031568 2 O pz 24 1.743148 1 C dxz
18 0.945514 1 C dxz 35 -0.802481 1 C fxxy
12 0.726976 1 C pz 69 -0.526805 2 O dxy
41 -0.481675 1 C fyyz 43 -0.481676 1 C fzzz
Vector 67 Occ=0.000000D+00 E= 3.540619D+00
MO Center= -3.4D-01, -5.2D-15, -1.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.641056 1 C fxxy 69 2.390242 2 O dxy
54 -2.031568 2 O py 23 1.743148 1 C dxy
17 0.945514 1 C dxy 36 0.802481 1 C fxxz
11 0.726976 1 C py 70 0.526805 2 O dxz
40 -0.481676 1 C fyyy 42 -0.481675 1 C fyzz
Vector 68 Occ=0.000000D+00 E= 3.753298D+00
MO Center= -4.3D-01, 9.2D-17, -1.8D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 13.955624 2 O s 10 -11.484988 1 C px
47 9.140467 2 O s 56 -8.290513 2 O px
4 -8.238142 1 C s 5 -7.209823 1 C s
22 -4.867883 1 C dxx 37 4.143171 1 C fxyy
39 4.143171 1 C fxzz 49 4.033945 2 O s
Vector 69 Occ=0.000000D+00 E= 4.703953D+00
MO Center= -3.1D-01, 3.0D-16, 1.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 28.695755 1 C s 3 -11.379728 1 C s
25 -7.152500 1 C dyy 27 -7.152500 1 C dzz
53 5.589293 2 O px 22 -4.380619 1 C dxx
47 -3.950663 2 O s 34 3.654886 1 C fxxx
68 -2.907215 2 O dxx 49 -2.678241 2 O s
Vector 70 Occ=0.000000D+00 E= 4.969114D+00
MO Center= 4.8D-01, -6.6D-17, 4.0D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.335781 2 O fyyz 89 -0.778595 2 O fzzz
88 0.438946 2 O fyzz 41 -0.305033 1 C fyyz
86 -0.146315 2 O fyyy 43 0.101678 1 C fzzz
42 -0.057323 1 C fyzz
Vector 71 Occ=0.000000D+00 E= 4.969114D+00
MO Center= 4.8D-01, -3.8D-17, -1.2D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.335781 2 O fyzz 86 -0.778595 2 O fyyy
87 -0.438946 2 O fyyz 42 -0.305033 1 C fyzz
89 0.146315 2 O fzzz 40 0.101678 1 C fyyy
41 0.057323 1 C fyyz
Vector 72 Occ=0.000000D+00 E= 5.379152D+00
MO Center= 3.7D-01, 1.6D-16, 2.2D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.053204 2 O fxyz 38 1.678144 1 C fxyz
66 -0.323186 2 O dyz 20 0.240341 1 C dyz
26 0.199979 1 C dyz 78 -0.163326 2 O dyz
72 -0.118392 2 O dyz 32 0.038823 1 C dyz
Vector 73 Occ=0.000000D+00 E= 5.379154D+00
MO Center= 3.7D-01, 7.1D-18, 2.8D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.026602 2 O fxyy 85 -2.026602 2 O fxzz
37 0.839074 1 C fxyy 39 -0.839074 1 C fxzz
65 -0.161594 2 O dyy 67 0.161594 2 O dzz
19 0.120169 1 C dyy 21 -0.120169 1 C dzz
25 0.099992 1 C dyy 27 -0.099992 1 C dzz
Vector 74 Occ=0.000000D+00 E= 5.713275D+00
MO Center= 5.0D-01, 1.8D-16, -2.3D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.429076 2 O pz 87 -2.207673 2 O fyyz
89 -2.207672 2 O fzzz 82 -2.018686 2 O fxxz
58 -1.832857 2 O pz 15 0.931923 1 C pz
30 0.830538 1 C dxz 76 0.586153 2 O dxz
52 0.530721 2 O pz 64 -0.364577 2 O dxz
Vector 75 Occ=0.000000D+00 E= 5.713275D+00
MO Center= 5.0D-01, -1.7D-15, -2.0D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.429076 2 O py 86 -2.207672 2 O fyyy
88 -2.207673 2 O fyzz 81 -2.018686 2 O fxxy
57 -1.832857 2 O py 14 0.931923 1 C py
29 0.830538 1 C dxy 75 0.586153 2 O dxy
51 0.530721 2 O py 63 -0.364577 2 O dxy
Vector 76 Occ=0.000000D+00 E= 5.973262D+00
MO Center= 4.5D-01, 2.5D-17, -8.7D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.520460 1 C s 47 -7.233356 2 O s
48 -5.612940 2 O s 53 -5.103664 2 O px
4 -4.804834 1 C s 13 4.306131 1 C px
46 4.302070 2 O s 56 3.632637 2 O px
71 2.472267 2 O dyy 73 2.472267 2 O dzz
Vector 77 Occ=0.000000D+00 E= 6.156490D+00
MO Center= 2.2D-01, -5.6D-16, 3.4D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.007755 2 O fxxy 35 -1.641514 1 C fxxy
63 -1.405818 2 O dxy 82 -0.882040 2 O fxxz
17 -0.864688 1 C dxy 36 0.721145 1 C fxxz
64 0.617599 2 O dxz 18 0.379872 1 C dxz
14 -0.328862 1 C py 75 -0.275682 2 O dxy
Vector 78 Occ=0.000000D+00 E= 6.156490D+00
MO Center= 2.2D-01, -1.1D-16, -8.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.007755 2 O fxxz 36 -1.641514 1 C fxxz
64 -1.405818 2 O dxz 81 0.882040 2 O fxxy
18 -0.864688 1 C dxz 35 -0.721145 1 C fxxy
63 -0.617599 2 O dxy 17 -0.379872 1 C dxy
15 -0.328862 1 C pz 76 -0.275682 2 O dxz
Vector 79 Occ=0.000000D+00 E= 6.222755D+00
MO Center= 5.0D-01, 3.2D-17, 3.3D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.041947 2 O dyz 72 -1.379697 2 O dyz
84 0.792453 2 O fxyz 38 0.626915 1 C fxyz
78 0.420504 2 O dyz 32 -0.231756 1 C dyz
26 0.208999 1 C dyz 20 0.046096 1 C dyz
Vector 80 Occ=0.000000D+00 E= 6.222759D+00
MO Center= 5.0D-01, -4.4D-16, 2.9D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020973 2 O dyy 67 -1.020973 2 O dzz
71 -0.689850 2 O dyy 73 0.689850 2 O dzz
83 0.396228 2 O fxyy 85 -0.396228 2 O fxzz
37 0.313458 1 C fxyy 39 -0.313458 1 C fxzz
77 0.210254 2 O dyy 79 -0.210254 2 O dzz
Vector 81 Occ=0.000000D+00 E= 6.424886D+00
MO Center= 7.0D-01, 2.3D-15, 3.3D-15, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 37.925612 2 O s 46 -20.562577 2 O s
68 -10.986703 2 O dxx 71 -10.987978 2 O dyy
73 -10.987978 2 O dzz 49 3.784306 2 O s
48 3.097487 2 O s 77 -2.017267 2 O dyy
79 -2.017267 2 O dzz 10 -1.968206 1 C px
Vector 82 Occ=0.000000D+00 E= 6.683801D+00
MO Center= 4.4D-01, 7.2D-17, 4.1D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.694675 2 O dxz 82 -2.126840 2 O fxxz
36 2.084566 1 C fxxz 55 -1.742045 2 O pz
24 1.360618 1 C dxz 64 -1.366792 2 O dxz
18 1.208877 1 C dxz 87 0.986424 2 O fyyz
89 0.986423 2 O fzzz 69 0.715325 2 O dxy
Vector 83 Occ=0.000000D+00 E= 6.683801D+00
MO Center= 4.4D-01, 3.1D-16, 2.4D-17, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.694675 2 O dxy 81 -2.126840 2 O fxxy
35 2.084566 1 C fxxy 54 -1.742045 2 O py
23 1.360618 1 C dxy 63 -1.366792 2 O dxy
17 1.208877 1 C dxy 86 0.986423 2 O fyyy
88 0.986424 2 O fyzz 70 -0.715325 2 O dxz
Vector 84 Occ=0.000000D+00 E= 7.076677D+00
MO Center= -9.8D-02, -1.4D-17, 5.2D-16, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -18.330022 2 O s 4 17.657196 1 C s
46 8.184504 2 O s 3 -5.544084 1 C s
25 -5.036036 1 C dyy 27 -5.036036 1 C dzz
71 4.435921 2 O dyy 73 4.435921 2 O dzz
22 -3.984294 1 C dxx 34 2.583748 1 C fxxx
Vector 85 Occ=0.000000D+00 E= 7.474042D+00
MO Center= 4.0D-02, -9.2D-17, 9.4D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.200020 2 O s 53 6.967184 2 O px
68 -5.960834 2 O dxx 46 -4.706824 2 O s
22 4.354749 1 C dxx 3 4.031032 1 C s
48 -3.613933 2 O s 4 -3.316409 1 C s
83 -2.918182 2 O fxyy 85 -2.918182 2 O fxzz
Vector 86 Occ=0.000000D+00 E= 8.093531D+00
MO Center= -4.4D-01, 8.0D-17, 3.4D-18, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.071157 1 C s 47 9.477192 2 O s
22 -6.686118 1 C dxx 25 -6.405028 1 C dyy
27 -6.405028 1 C dzz 3 -5.104526 1 C s
46 -4.463482 2 O s 16 -3.382115 1 C dxx
68 -2.724502 2 O dxx 19 -2.657415 1 C dyy
Vector 87 Occ=0.000000D+00 E= 1.644214D+01
MO Center= 4.9D-01, 6.6D-18, 4.8D-17, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 18.942375 2 O s 71 -5.757342 2 O dyy
73 -5.757342 2 O dzz 68 -5.663314 2 O dxx
65 -3.311270 2 O dyy 67 -3.311270 2 O dzz
62 -3.243543 2 O dxx 46 -2.417244 2 O s
49 1.987245 2 O s 45 -1.859463 2 O s
Vector 88 Occ=0.000000D+00 E= 3.444811D+01
MO Center= -6.6D-01, -5.1D-19, -1.5D-19, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 5.076131 1 C s 2 -3.831882 1 C s
16 -2.690603 1 C dxx 19 -2.604585 1 C dyy
21 -2.604585 1 C dzz 4 2.445695 1 C s
22 -2.014578 1 C dxx 25 -1.772907 1 C dyy
27 -1.772907 1 C dzz 1 1.663870 1 C s
Vector 89 Occ=0.000000D+00 E= 7.142528D+01
MO Center= 4.9D-01, -9.7D-19, -3.7D-19, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 9.449430 2 O s 45 -4.182569 2 O s
47 -2.833914 2 O s 65 -2.741845 2 O dyy
67 -2.741845 2 O dzz 62 -2.723677 2 O dxx
44 1.709540 2 O s 48 1.266573 2 O s
49 1.044964 2 O s 77 -0.426543 2 O dyy
center of mass
--------------
x = -0.00021116 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 31.638615647817 0.000000000000
0.000000000000 0.000000000000 31.638615647817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000
1 1 0 0 0.078301 0.039457 0.039457 -0.000613
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -9.356397 -12.588931 -12.588931 15.821465
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -7.720705 -3.860353 -3.860353 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -7.720705 -3.860353 -3.860353 0.000000
Task times cpu: 4.3s wall: 5.1s
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-blyp-134790.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 7 is plotted
max element 0.867013802755059
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-blyp-134790.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 8 is plotted
max element 0.349934676349598
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: 2130 2130 2.71e+04 1.14e+04 1085 0 0 3649
number of processes/call 3.68e+13 3.30e+12 1.10e+14 0.00e+00 0.00e+00
bytes total: 1.82e+08 2.96e+07 5.68e+07 0.00e+00 0.00e+00 2.92e+04
bytes remote: 1.36e+08 1.40e+07 4.67e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 532512 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 42201288
maximum total K-bytes 81 42202
maximum total M-bytes 1 43
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: 66.0s wall: 86.3s
# 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.