Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=60978
bylaska@archive.emsl.pnl.gov:chemdb2/22/13/nwchemarrows.out-377068-2021-6-21-8:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 122922 ########################
#
# NWChemJobId: 60cfea1076cc86b4cf791fea
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jun 20 18:23:23 2021
# - adding tag osmiles:CC:osmiles to input deck.
#
# - pubchem_synonyms = ['ETHANE', 'Dimethyl', 'Bimethyl', 'Methylmethane', '74-84-0', 'Ethyl hydride', 'UNII-L99N5N533T', 'CHEBI:42266', 'L99N5N533T', 'Alkanes, C2-3', 'ETHANE-1,1-D2', 'ETHANE-1,2-D2', 'OET', 'HSDB 941', 'Alkanes, C1-2', 'EINECS 200-814-
#
# - queue_number = 122922
# - mformula = C2H6
# - name = CC
# - smiles = CC
# - csmiles = CC
# - InChI = InChI=1S/C2H6/c1-2/h1-2H3
# - InChIKey = OTMSDBZUPAUEDD-UHFFFAOYSA-N
# - pubchem_cid = 6324
# - pubchem_smiles = CC
# - pubchem_iupac = ethane
# - pubchem_synonym0 = ETHANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
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# H __________________| /
# / \_ /
# / \__ /
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# / \__ /
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# / \_/__________________ H
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title "swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:CC:osmiles
echo
start dft-m06-2x-122922
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.723575 -0.245682 -0.003866
C 0.723575 0.245682 0.003866
H -1.426391 0.588412 0.006127
H -0.937326 -0.865592 0.867794
H -0.935577 -0.843053 -0.891541
H 0.935539 0.843168 0.891473
H 0.937366 0.865477 -0.867865
H 1.426390 -0.588415 -0.005987
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc m06-2x
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 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-m06-2x-122922.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-m06-2x-122922.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 122922 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we19993
program = /home/bylaska/bin/nwchem
date = Mon Jun 21 07:29:04 2021
compiled = Fri_Jan_12_16:40:02_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-m06-2x-122922.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-122922.db
status = startup
nproc = 2
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 = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
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 -0.72357506 -0.24568183 -0.00386606
2 C 6.0000 0.72357494 0.24568217 0.00386594
3 H 1.0000 -1.42639106 0.58841217 0.00612694
4 H 1.0000 -0.93732606 -0.86559183 0.86779394
5 H 1.0000 -0.93557706 -0.84305283 -0.89154106
6 H 1.0000 0.93553894 0.84316817 0.89147294
7 H 1.0000 0.93736594 0.86547717 -0.86786506
8 H 1.0000 1.42638994 -0.58841483 -0.00598706
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.2517150061
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 1.52831
2 Stretch 1 3 1.09076
3 Stretch 1 4 1.09077
4 Stretch 1 5 1.09076
5 Stretch 2 6 1.09076
6 Stretch 2 7 1.09076
7 Stretch 2 8 1.09076
8 Bend 1 2 6 111.36051
9 Bend 1 2 7 111.36057
10 Bend 1 2 8 111.35931
11 Bend 2 1 3 111.35939
12 Bend 2 1 4 111.36053
13 Bend 2 1 5 111.36047
14 Bend 3 1 4 107.51795
15 Bend 3 1 5 107.51853
16 Bend 4 1 5 107.51763
17 Bend 6 2 7 107.51768
18 Bend 6 2 8 107.51850
19 Bend 7 2 8 107.51793
20 Torsion 3 1 2 6 59.99181
21 Torsion 3 1 2 7 -60.00829
22 Torsion 3 1 2 8 179.99210
23 Torsion 4 1 2 6 -60.00785
24 Torsion 4 1 2 7 179.99205
25 Torsion 4 1 2 8 59.99244
26 Torsion 5 1 2 6 179.99217
27 Torsion 5 1 2 7 59.99206
28 Torsion 5 1 2 8 -60.00754
XYZ format geometry
-------------------
8
geometry
C -0.72357506 -0.24568183 -0.00386606
C 0.72357494 0.24568217 0.00386594
H -1.42639106 0.58841217 0.00612694
H -0.93732606 -0.86559183 0.86779394
H -0.93557706 -0.84305283 -0.89154106
H 0.93553894 0.84316817 0.89147294
H 0.93736594 0.86547717 -0.86786506
H 1.42638994 -0.58841483 -0.00598706
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.88809 | 1.52831
3 H | 1 C | 2.06124 | 1.09076
4 H | 1 C | 2.06125 | 1.09077
5 H | 1 C | 2.06124 | 1.09076
6 H | 2 C | 2.06124 | 1.09076
7 H | 2 C | 2.06125 | 1.09076
8 H | 2 C | 2.06124 | 1.09076
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 3 H | 111.36
2 C | 1 C | 4 H | 111.36
2 C | 1 C | 5 H | 111.36
3 H | 1 C | 4 H | 107.52
3 H | 1 C | 5 H | 107.52
4 H | 1 C | 5 H | 107.52
1 C | 2 C | 6 H | 111.36
1 C | 2 C | 7 H | 111.36
1 C | 2 C | 8 H | 111.36
6 H | 2 C | 7 H | 107.52
6 H | 2 C | 8 H | 107.52
7 H | 2 C | 8 H | 107.52
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28
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 -0.72357506 -0.24568183 -0.00386606
2 C 6.0000 0.72357494 0.24568217 0.00386594
3 H 1.0000 -1.42639106 0.58841217 0.00612694
4 H 1.0000 -0.93732606 -0.86559183 0.86779394
5 H 1.0000 -0.93557706 -0.84305283 -0.89154106
6 H 1.0000 0.93553894 0.84316817 0.89147294
7 H 1.0000 0.93736594 0.86547717 -0.86786506
8 H 1.0000 1.42638994 -0.58841483 -0.00598706
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.2517150061
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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: -78.33714474
Non-variational initial energy
------------------------------
Total energy = -79.709111
1-e energy = -186.515091
2-e energy = 64.554265
HOMO = -0.431276
LUMO = 0.023404
Time after variat. SCF: 0.9
Time prior to 1st pass: 0.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.7855851037 -1.22D+02 2.60D-03 2.85D-01 5.4
d= 0,ls=0.0,diis 2 -79.8023172804 -1.67D-02 6.18D-04 9.58D-03 9.9
d= 0,ls=0.0,diis 3 -79.8025793442 -2.62D-04 3.07D-04 6.44D-03 14.6
d= 0,ls=0.0,diis 4 -79.8033370937 -7.58D-04 1.52D-04 1.63D-05 19.3
d= 0,ls=0.0,diis 5 -79.8033415601 -4.47D-06 6.88D-06 1.33D-06 24.0
d= 0,ls=0.0,diis 6 -79.8033417120 -1.52D-07 4.43D-06 1.34D-08 28.7
Total DFT energy = -79.803341711974
One electron energy = -189.275304190722
Coulomb energy = 80.264329297068
Exchange-Corr. energy = -13.044081824438
Nuclear repulsion energy = 42.251715006118
Numeric. integr. density = 17.999995967055
Total iterative time = 27.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052497D+01
MO Center= -2.5D-05, -8.3D-06, -1.9D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400463 1 C s 30 0.400449 2 C s
2 0.320827 1 C s 31 0.320816 2 C s
10 0.033865 1 C s 39 0.033864 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052461D+01
MO Center= 2.5D-05, 8.6D-06, 7.8D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400509 1 C s 30 -0.400522 2 C s
2 0.320823 1 C s 31 -0.320834 2 C s
10 0.043223 1 C s 39 -0.043225 2 C s
Vector 3 Occ=2.000000D+00 E=-8.486732D-01
MO Center= 1.2D-07, 2.5D-08, -2.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337548 1 C s 35 0.337548 2 C s
2 -0.121604 1 C s 31 -0.121604 2 C s
10 0.115063 1 C s 39 0.115063 2 C s
1 -0.079771 1 C s 30 -0.079771 2 C s
59 0.055591 3 H s 69 0.055591 4 H s
Vector 4 Occ=2.000000D+00 E=-7.013819D-01
MO Center= -1.4D-07, 1.6D-07, -3.3D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313161 1 C s 35 -0.313161 2 C s
10 0.122298 1 C s 39 -0.122298 2 C s
2 -0.107092 1 C s 31 0.107092 2 C s
7 -0.078797 1 C px 36 -0.078797 2 C px
60 0.077499 3 H s 70 0.077497 4 H s
Vector 5 Occ=2.000000D+00 E=-5.024238D-01
MO Center= 5.1D-06, -1.8D-05, 4.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192449 1 C py 37 0.192449 2 C py
60 0.154540 3 H s 110 -0.154544 8 H s
4 0.133434 1 C py 33 0.133434 2 C py
12 0.118241 1 C py 41 0.118241 2 C py
59 0.108914 3 H s 109 -0.108917 8 H s
Vector 6 Occ=2.000000D+00 E=-5.024215D-01
MO Center= -5.2D-06, 1.9D-05, -4.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203163 1 C pz 38 0.203163 2 C pz
80 -0.150824 5 H s 90 0.150818 6 H s
5 0.140863 1 C pz 34 0.140863 2 C pz
13 0.124821 1 C pz 42 0.124821 2 C pz
70 0.116846 4 H s 100 -0.116861 7 H s
Vector 7 Occ=2.000000D+00 E=-4.279662D-01
MO Center= -9.0D-10, -9.9D-08, 1.5D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265066 1 C px 36 -0.265066 2 C px
3 0.174995 1 C px 32 -0.174995 2 C px
11 0.170457 1 C px 40 -0.170457 2 C px
8 0.090038 1 C py 37 -0.090037 2 C py
60 -0.075486 3 H s 70 -0.075540 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034268D-01
MO Center= 1.4D-05, -4.1D-05, 3.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177398 1 C py 37 -0.177398 2 C py
60 0.169478 3 H s 110 0.169491 8 H s
70 -0.154744 4 H s 100 -0.154728 7 H s
12 0.130397 1 C py 41 -0.130398 2 C py
4 0.123053 1 C py 33 -0.123054 2 C py
Vector 9 Occ=2.000000D+00 E=-4.034253D-01
MO Center= -1.4D-05, 4.0D-05, -3.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.187210 1 C pz 38 -0.187210 2 C pz
80 -0.187195 5 H s 90 -0.187192 6 H s
13 0.137608 1 C pz 42 -0.137608 2 C pz
79 -0.131876 5 H s 89 -0.131875 6 H s
5 0.129859 1 C pz 34 -0.129859 2 C pz
Vector 10 Occ=0.000000D+00 E= 1.773412D-03
MO Center= 3.8D-07, -1.3D-06, -1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.727545 1 C s 43 2.727544 2 C s
62 -0.987006 3 H s 72 -0.987048 4 H s
82 -0.987484 5 H s 92 -0.987483 6 H s
102 -0.987048 7 H s 112 -0.987007 8 H s
15 -0.305817 1 C px 44 0.305818 2 C px
Vector 11 Occ=0.000000D+00 E= 2.118377D-02
MO Center= 2.1D-07, -1.8D-07, -1.4D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.403492 1 C s 43 -7.403492 2 C s
62 -1.538487 3 H s 72 -1.540005 4 H s
82 -1.538803 5 H s 92 1.538802 6 H s
102 1.540005 7 H s 112 1.538487 8 H s
15 0.747346 1 C px 44 0.747345 2 C px
Vector 12 Occ=0.000000D+00 E= 2.816832D-02
MO Center= -4.9D-05, 1.5D-04, -7.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.721814 5 H s 92 -2.721815 6 H s
62 -1.420890 3 H s 112 1.420882 8 H s
72 -1.300386 4 H s 102 1.300395 7 H s
17 0.716396 1 C pz 46 0.716282 2 C pz
16 0.402748 1 C py 45 0.402933 2 C py
Vector 13 Occ=0.000000D+00 E= 2.817345D-02
MO Center= 4.9D-05, -1.5D-04, 7.7D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.391522 4 H s 102 2.391519 7 H s
62 2.322923 3 H s 112 -2.322925 8 H s
16 -0.679386 1 C py 45 -0.679275 2 C py
17 0.426895 1 C pz 46 0.427091 2 C pz
15 0.227806 1 C px 44 0.227765 2 C px
Vector 14 Occ=0.000000D+00 E= 5.898624D-02
MO Center= 4.3D-05, -1.2D-04, -1.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.388715 4 H s 102 4.388781 7 H s
82 -2.592595 5 H s 92 -2.592089 6 H s
62 -1.796118 3 H s 112 -1.796692 8 H s
17 -1.655170 1 C pz 46 1.655181 2 C pz
16 0.723331 1 C py 45 -0.723312 2 C py
Vector 15 Occ=0.000000D+00 E= 5.899014D-02
MO Center= -4.3D-05, 1.2D-04, 1.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.030728 3 H s 112 4.030475 8 H s
82 -3.570838 5 H s 92 -3.571202 6 H s
16 -1.566069 1 C py 45 1.566079 2 C py
17 -0.761245 1 C pz 46 0.761222 2 C pz
15 0.535793 1 C px 44 -0.535794 2 C px
Vector 16 Occ=0.000000D+00 E= 8.509094D-02
MO Center= -4.5D-08, 4.4D-07, -1.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.485115 1 C px 44 -1.485117 2 C px
10 -1.116216 1 C s 39 -1.116216 2 C s
14 -0.689291 1 C s 43 -0.689286 2 C s
16 0.505176 1 C py 45 -0.505176 2 C py
6 0.398161 1 C s 35 0.398161 2 C s
Vector 17 Occ=0.000000D+00 E= 9.435730D-02
MO Center= -2.3D-05, 7.1D-05, 1.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.651392 1 C py 45 -2.651739 2 C py
17 2.419094 1 C pz 46 -2.418668 2 C pz
82 2.002779 5 H s 92 2.002640 6 H s
62 -1.629083 3 H s 112 -1.629348 8 H s
15 -0.913643 1 C px 44 0.913763 2 C px
Vector 18 Occ=0.000000D+00 E= 9.436535D-02
MO Center= 2.3D-05, -6.9D-05, -1.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.804333 1 C pz 46 -2.804698 2 C pz
16 -2.295237 1 C py 45 2.294845 2 C py
72 -2.096965 4 H s 102 -2.097037 7 H s
62 1.372216 3 H s 112 1.371903 8 H s
71 -0.930582 4 H s 101 -0.930603 7 H s
Vector 19 Occ=0.000000D+00 E= 1.232995D-01
MO Center= 9.9D-07, 7.7D-07, -5.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.203215 1 C s 43 -21.203205 2 C s
15 9.216508 1 C px 44 9.216510 2 C px
16 3.129208 1 C py 45 3.129205 2 C py
62 2.280544 3 H s 72 2.279771 4 H s
82 2.280723 5 H s 92 -2.280726 6 H s
Vector 20 Occ=0.000000D+00 E= 1.359966D-01
MO Center= -1.0D-06, -2.4D-06, -1.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.522284 1 C s 43 8.522294 2 C s
62 -2.059049 3 H s 72 -2.059166 4 H s
82 -2.059040 5 H s 92 -2.059028 6 H s
102 -2.059168 7 H s 112 -2.059049 8 H s
10 -1.876975 1 C s 39 -1.876975 2 C s
Vector 21 Occ=0.000000D+00 E= 1.479216D-01
MO Center= -1.6D-05, 4.7D-05, -2.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.007544 5 H s 92 -5.007484 6 H s
17 2.868759 1 C pz 46 2.867634 2 C pz
62 -2.681913 3 H s 112 2.683207 8 H s
72 -2.329189 4 H s 102 2.327829 7 H s
16 1.670154 1 C py 45 1.671889 2 C py
Vector 22 Occ=0.000000D+00 E= 1.479281D-01
MO Center= 1.6D-05, -4.8D-05, 2.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.439936 4 H s 102 4.440662 7 H s
62 4.235269 3 H s 112 -4.234435 8 H s
16 -2.719331 1 C py 45 -2.718253 2 C py
17 1.767939 1 C pz 46 1.769789 2 C pz
15 0.913830 1 C px 71 -0.918119 4 H s
Vector 23 Occ=0.000000D+00 E= 1.536366D-01
MO Center= 3.7D-07, 4.4D-07, -6.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.472817 1 C s 43 -31.472820 2 C s
15 5.130319 1 C px 44 5.130318 2 C px
62 -2.470847 3 H s 72 -2.469658 4 H s
82 -2.473259 5 H s 92 2.473255 6 H s
102 2.469663 7 H s 112 2.470848 8 H s
Vector 24 Occ=0.000000D+00 E= 2.087008D-01
MO Center= -3.5D-05, 1.0D-04, -3.7D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.967401 5 H s 91 -1.967119 6 H s
71 -1.673654 4 H s 101 1.674113 7 H s
13 1.188236 1 C pz 42 1.188304 2 C pz
82 -1.019072 5 H s 92 1.018336 6 H s
72 0.866013 4 H s 102 -0.867190 7 H s
Vector 25 Occ=0.000000D+00 E= 2.087023D-01
MO Center= 3.5D-05, -1.1D-04, 3.7D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.102138 3 H s 111 -2.102245 8 H s
71 -1.305805 4 H s 101 1.305205 7 H s
12 -1.125431 1 C py 41 -1.125500 2 C py
62 -1.088222 3 H s 112 1.088497 8 H s
81 -0.796578 5 H s 91 0.797285 6 H s
Vector 26 Occ=0.000000D+00 E= 2.372516D-01
MO Center= 1.1D-04, -3.3D-04, 1.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.130825 4 H s 102 3.130574 7 H s
62 -2.749493 3 H s 112 -2.749869 8 H s
71 -1.958847 4 H s 101 -1.958399 7 H s
61 1.720029 3 H s 111 1.720706 8 H s
12 -1.426737 1 C py 41 1.426965 2 C py
Vector 27 Occ=0.000000D+00 E= 2.372527D-01
MO Center= -1.1D-04, 3.3D-04, -1.1D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.394941 5 H s 92 3.395008 6 H s
81 -2.124139 5 H s 91 -2.124266 6 H s
62 -2.027776 3 H s 112 -2.027272 8 H s
13 -1.504885 1 C pz 42 1.505128 2 C pz
72 -1.367336 4 H s 102 -1.367914 7 H s
Vector 28 Occ=0.000000D+00 E= 2.746222D-01
MO Center= -5.5D-07, -1.6D-07, -1.0D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.226334 1 C s 43 -32.226328 2 C s
10 6.581324 1 C s 39 -6.581323 2 C s
15 6.429388 1 C px 44 6.429387 2 C px
61 -3.321847 3 H s 71 -3.321690 4 H s
81 -3.321833 5 H s 91 3.321828 6 H s
Vector 29 Occ=0.000000D+00 E= 3.105680D-01
MO Center= 1.8D-07, 1.9D-07, -2.1D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.114813 1 C s 43 -9.114818 2 C s
10 6.936214 1 C s 39 -6.936216 2 C s
11 2.785703 1 C px 40 2.785702 2 C px
62 -1.928237 3 H s 72 -1.928166 4 H s
82 -1.928208 5 H s 92 1.928206 6 H s
Vector 30 Occ=0.000000D+00 E= 3.170876D-01
MO Center= 8.0D-07, -1.3D-06, -7.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.546348 1 C s 43 11.546366 2 C s
61 -3.868070 3 H s 71 -3.868154 4 H s
81 -3.868029 5 H s 91 -3.868024 6 H s
101 -3.868158 7 H s 111 -3.868076 8 H s
10 3.352379 1 C s 39 3.352382 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319551D-01
MO Center= -9.4D-08, 1.6D-07, 5.0D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.011053 1 C s 39 6.011053 2 C s
6 -2.677357 1 C s 35 -2.677357 2 C s
14 1.887603 1 C s 43 1.887603 2 C s
29 -1.526514 1 C dzz 58 -1.526516 2 C dzz
27 -1.512655 1 C dyy 56 -1.512654 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.554961D-01
MO Center= 6.9D-06, -2.9D-05, 1.8D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.186064 5 H s 91 -2.186068 6 H s
82 1.702431 5 H s 92 -1.702427 6 H s
17 1.540581 1 C pz 46 1.540480 2 C pz
61 -1.107451 3 H s 111 1.107137 8 H s
71 -1.078327 4 H s 101 1.078631 7 H s
Vector 33 Occ=0.000000D+00 E= 4.555019D-01
MO Center= -8.1D-06, 3.2D-05, -1.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.901571 4 H s 101 1.901391 7 H s
61 1.884752 3 H s 111 -1.884941 8 H s
72 -1.480729 4 H s 102 1.480918 7 H s
62 1.467909 3 H s 112 -1.467721 8 H s
16 -1.460322 1 C py 45 -1.460244 2 C py
Vector 34 Occ=0.000000D+00 E= 4.707468D-01
MO Center= 1.5D-05, -4.7D-05, -9.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.981901 1 C py 45 -1.981752 2 C py
12 -1.554756 1 C py 41 1.554769 2 C py
60 0.986738 3 H s 110 0.986644 8 H s
61 -0.947923 3 H s 111 -0.947710 8 H s
62 -0.866700 3 H s 112 -0.866501 8 H s
Vector 35 Occ=0.000000D+00 E= 4.707506D-01
MO Center= -1.3D-05, 4.5D-05, 9.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.094000 1 C pz 46 -2.093865 2 C pz
13 -1.642671 1 C pz 42 1.642682 2 C pz
70 0.980503 4 H s 100 0.980605 7 H s
71 -0.941641 4 H s 101 -0.941867 7 H s
72 -0.861102 4 H s 102 -0.861315 7 H s
Vector 36 Occ=0.000000D+00 E= 5.649452D-01
MO Center= -5.4D-08, -6.2D-07, 1.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.508855 1 C s 39 -19.508854 2 C s
6 -5.807473 1 C s 35 5.807473 2 C s
24 -3.134233 1 C dxx 53 3.134233 2 C dxx
27 -3.049501 1 C dyy 29 -3.038519 1 C dzz
56 3.049500 2 C dyy 58 3.038520 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.764925D-01
MO Center= -1.3D-05, 3.0D-05, 5.6D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.348812 1 C py 41 1.348840 2 C py
62 1.319905 3 H s 112 -1.319831 8 H s
60 -0.967311 3 H s 82 -0.967922 5 H s
92 0.968100 6 H s 110 0.967352 8 H s
25 -0.836772 1 C dxy 54 0.836780 2 C dxy
Vector 38 Occ=0.000000D+00 E= 5.764977D-01
MO Center= 1.2D-05, -3.0D-05, -5.3D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.425388 1 C pz 42 1.425425 2 C pz
72 1.321052 4 H s 102 -1.321121 7 H s
70 -0.968085 4 H s 82 -0.965422 5 H s
92 0.965248 6 H s 100 0.968042 7 H s
28 -0.954487 1 C dyz 57 0.954459 2 C dyz
Vector 39 Occ=0.000000D+00 E= 5.901967D-01
MO Center= -8.7D-07, 2.7D-06, -2.7D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.451660 1 C s 39 10.451665 2 C s
6 -3.117772 1 C s 35 -3.117774 2 C s
61 -1.774604 3 H s 71 -1.774564 4 H s
81 -1.774708 5 H s 91 -1.774709 6 H s
101 -1.774576 7 H s 111 -1.774594 8 H s
Vector 40 Occ=0.000000D+00 E= 6.039771D-01
MO Center= -4.9D-06, 7.6D-06, -2.7D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.393645 1 C pz 42 2.393561 2 C pz
81 1.783642 5 H s 91 -1.783711 6 H s
82 -1.677339 5 H s 92 1.677410 6 H s
71 -1.457554 4 H s 101 1.457409 7 H s
72 1.370843 4 H s 102 -1.370689 7 H s
Vector 41 Occ=0.000000D+00 E= 6.039774D-01
MO Center= 6.3D-06, -1.3D-05, 2.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.267557 1 C py 41 2.267489 2 C py
61 -1.871528 3 H s 111 1.871515 8 H s
62 1.759855 3 H s 112 -1.759824 8 H s
71 1.218127 4 H s 101 -1.218267 7 H s
72 -1.145850 4 H s 102 1.146020 7 H s
Vector 42 Occ=0.000000D+00 E= 6.225878D-01
MO Center= 1.6D-05, -3.2D-05, -3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.596631 1 C pz 42 -2.596678 2 C pz
71 -2.443113 4 H s 101 -2.443149 7 H s
72 2.190633 4 H s 102 2.190655 7 H s
81 1.400680 5 H s 91 1.400494 6 H s
82 -1.256057 5 H s 92 -1.255874 6 H s
Vector 43 Occ=0.000000D+00 E= 6.225920D-01
MO Center= -1.6D-05, 3.4D-05, 3.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.456763 1 C py 41 -2.456759 2 C py
61 -2.219213 3 H s 111 -2.219100 8 H s
81 2.012256 5 H s 91 2.012384 6 H s
62 1.989946 3 H s 112 1.989867 8 H s
82 -1.804308 5 H s 92 -1.804413 6 H s
Vector 44 Occ=0.000000D+00 E= 6.282448D-01
MO Center= -2.7D-07, 1.3D-06, 2.2D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.505787 1 C s 39 -6.505786 2 C s
11 4.929782 1 C px 40 4.929767 2 C px
15 -2.834517 1 C px 44 -2.834513 2 C px
14 -1.925737 1 C s 43 1.925737 2 C s
12 1.673610 1 C py 41 1.673655 2 C py
Vector 45 Occ=0.000000D+00 E= 7.255152D-01
MO Center= -3.9D-07, -9.7D-07, -3.1D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.064888 1 C s 43 7.064870 2 C s
61 -3.041531 3 H s 71 -3.041505 4 H s
81 -3.041511 5 H s 91 -3.041505 6 H s
101 -3.041506 7 H s 111 -3.041533 8 H s
10 2.596341 1 C s 39 2.596352 2 C s
Vector 46 Occ=0.000000D+00 E= 7.628819D-01
MO Center= 5.0D-07, 8.7D-07, -1.5D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.382980 1 C s 43 -22.382986 2 C s
10 -8.548586 1 C s 39 8.548583 2 C s
15 4.254345 1 C px 44 4.254344 2 C px
11 -3.347346 1 C px 40 -3.347349 2 C px
61 -1.964084 3 H s 71 -1.964009 4 H s
Vector 47 Occ=0.000000D+00 E= 8.352234D-01
MO Center= 3.5D-06, -1.0D-05, -9.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.850974 1 C pz 42 -1.850979 2 C pz
70 -0.988271 4 H s 100 -0.988274 7 H s
80 0.924111 5 H s 90 0.924112 6 H s
28 -0.819482 1 C dyz 57 -0.819486 2 C dyz
72 0.551238 4 H s 102 0.551279 7 H s
Vector 48 Occ=0.000000D+00 E= 8.352263D-01
MO Center= -2.9D-06, 8.6D-06, 9.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.752446 1 C py 41 -1.752456 2 C py
60 -1.104091 3 H s 110 -1.104094 8 H s
25 -0.666877 1 C dxy 54 -0.666886 2 C dxy
62 0.615844 3 H s 112 0.615841 8 H s
80 0.607603 5 H s 90 0.607598 6 H s
Vector 49 Occ=0.000000D+00 E= 8.847879D-01
MO Center= -2.1D-07, -4.9D-07, 3.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537855 3 H pz 118 0.537855 8 H pz
87 0.444515 5 H py 97 0.444455 6 H py
77 -0.437580 4 H py 107 -0.437642 7 H py
78 -0.274423 4 H pz 108 -0.274372 7 H pz
88 -0.263425 5 H pz 98 -0.263477 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.555944D-01
MO Center= 4.5D-07, -2.5D-07, 3.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548752 3 H pz 118 -0.548753 8 H pz
87 0.453469 5 H py 97 -0.453566 6 H py
77 -0.446538 4 H py 107 0.446440 7 H py
78 -0.279924 4 H pz 108 0.279985 7 H pz
88 -0.268814 5 H pz 98 0.268751 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.042649D+00
MO Center= -8.0D-06, 2.1D-05, 3.7D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.588870 3 H s 110 1.588888 8 H s
12 -1.364864 1 C py 25 1.368912 1 C dxy
41 1.364839 2 C py 54 1.368966 2 C dxy
80 -1.179830 5 H s 90 -1.179775 6 H s
29 0.826031 1 C dzz 58 0.825993 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.042656D+00
MO Center= 7.4D-06, -2.0D-05, -3.7D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.912879 1 C dyz 57 1.912844 2 C dyz
70 1.598545 4 H s 100 1.598529 7 H s
13 -1.442292 1 C pz 42 1.442274 2 C pz
80 -1.153547 5 H s 90 -1.153604 6 H s
17 0.734717 1 C pz 46 -0.734755 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.122361D+00
MO Center= 2.6D-07, -1.1D-06, -1.3D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.254272 1 C s 39 -4.254272 2 C s
6 -2.389007 1 C s 35 2.389007 2 C s
29 -1.741586 1 C dzz 58 1.741588 2 C dzz
14 1.696747 1 C s 43 -1.696747 2 C s
27 -1.638686 1 C dyy 56 1.638687 2 C dyy
Vector 54 Occ=0.000000D+00 E= 1.176778D+00
MO Center= 6.5D-08, -2.2D-07, 3.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.999163 1 C s 39 3.999164 2 C s
6 -2.543405 1 C s 35 -2.543406 2 C s
29 -2.303483 1 C dzz 58 -2.303480 2 C dzz
27 -2.090187 1 C dyy 56 -2.090193 2 C dyy
25 1.256946 1 C dxy 54 1.256941 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.185979D+00
MO Center= -2.2D-06, 3.8D-05, -2.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.312944 1 C py 41 -3.312809 2 C py
13 -1.747563 1 C pz 42 1.747893 2 C pz
60 -1.125447 3 H s 110 -1.125688 8 H s
11 -1.115046 1 C px 40 1.114995 2 C px
70 1.065332 4 H s 100 1.065058 7 H s
Vector 56 Occ=0.000000D+00 E= 1.185988D+00
MO Center= -4.4D-06, -2.8D-05, 2.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.495513 1 C pz 42 -3.495290 2 C pz
12 1.649206 1 C py 41 -1.649573 2 C py
80 1.264818 5 H s 90 1.264784 6 H s
82 -1.055369 5 H s 92 -1.055341 6 H s
17 -0.901047 1 C pz 46 0.901250 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.193984D+00
MO Center= 6.3D-05, -1.2D-04, -1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.313121 1 C pz 42 1.314178 2 C pz
76 -0.764248 4 H px 106 -0.764062 7 H px
71 -0.673719 4 H s 101 0.673682 7 H s
12 -0.602056 1 C py 41 -0.600243 2 C py
70 -0.549398 4 H s 100 0.549423 7 H s
Vector 58 Occ=0.000000D+00 E= 1.193988D+00
MO Center= -5.6D-05, 1.1D-04, 1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.242571 1 C py 41 1.243312 2 C py
86 0.711363 5 H px 96 0.711474 6 H px
13 0.633493 1 C pz 42 0.631648 2 C pz
61 -0.612484 3 H s 111 0.612748 8 H s
81 0.554424 5 H s 91 -0.554015 6 H s
Vector 59 Occ=0.000000D+00 E= 1.232975D+00
MO Center= 9.5D-07, -5.5D-06, 9.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.271840 1 C dxz 55 -1.271835 2 C dxz
80 -1.119082 5 H s 90 1.118944 6 H s
70 1.086801 4 H s 100 -1.086947 7 H s
28 0.981210 1 C dyz 57 -0.981195 2 C dyz
13 -0.920085 1 C pz 42 -0.920095 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.232979D+00
MO Center= -1.5D-06, 7.1D-06, -9.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.364241 1 C dxy 54 -1.364230 2 C dxy
60 1.273612 3 H s 110 -1.273625 8 H s
61 -0.985752 3 H s 111 0.985732 8 H s
62 -0.878264 3 H s 112 0.878271 8 H s
12 -0.871221 1 C py 41 -0.871251 2 C py
Vector 61 Occ=0.000000D+00 E= 1.353719D+00
MO Center= 4.3D-07, -8.3D-07, -3.6D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.848544 1 C s 10 -2.861378 1 C s
35 2.848544 2 C s 39 -2.861382 2 C s
11 -2.368952 1 C px 40 2.368952 2 C px
24 2.010041 1 C dxx 53 2.010041 2 C dxx
27 1.784858 1 C dyy 56 1.784846 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.367889D+00
MO Center= -1.7D-08, -4.3D-08, 4.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.594967 1 C s 39 -8.594966 2 C s
11 4.847423 1 C px 40 4.847422 2 C px
25 1.908346 1 C dxy 54 -1.908341 2 C dxy
24 1.694118 1 C dxx 53 -1.694121 2 C dxx
12 1.645921 1 C py 41 1.645921 2 C py
Vector 63 Occ=0.000000D+00 E= 1.422411D+00
MO Center= -2.3D-05, 6.9D-05, -2.8D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.166947 4 H s 101 1.167123 7 H s
27 1.088974 1 C dyy 56 -1.089177 2 C dyy
61 1.082574 3 H s 111 -1.082349 8 H s
28 1.013362 1 C dyz 57 -1.013010 2 C dyz
26 -0.970810 1 C dxz 55 0.970420 2 C dxz
Vector 64 Occ=0.000000D+00 E= 1.422415D+00
MO Center= 2.3D-05, -7.0D-05, 3.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.461690 1 C dxz 55 -1.461949 2 C dxz
28 -1.405673 1 C dyz 57 1.405936 2 C dyz
81 -1.298722 5 H s 91 1.298700 6 H s
13 -0.961452 1 C pz 42 -0.961388 2 C pz
77 0.922041 4 H py 107 0.921863 7 H py
Vector 65 Occ=0.000000D+00 E= 1.465790D+00
MO Center= -2.7D-05, 7.1D-05, 3.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.567140 1 C dxz 55 1.566725 2 C dxz
28 -1.374951 1 C dyz 57 -1.375147 2 C dyz
70 -1.344868 4 H s 100 -1.344899 7 H s
71 -0.956850 4 H s 101 -0.956868 7 H s
9 0.941253 1 C pz 38 -0.941725 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.465796D+00
MO Center= 2.5D-05, -7.0D-05, -4.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.184701 5 H s 90 1.184012 6 H s
60 -1.144555 3 H s 110 -1.145326 8 H s
27 1.127969 1 C dyy 56 1.127883 2 C dyy
66 -1.035673 3 H px 116 1.035948 8 H px
26 0.973534 1 C dxz 55 0.974180 2 C dxz
Vector 67 Occ=0.000000D+00 E= 1.502822D+00
MO Center= 4.0D-06, -1.3D-05, 1.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.775991 3 H s 110 -3.775852 8 H s
12 -2.655079 1 C py 41 -2.654916 2 C py
70 -2.536183 4 H s 100 2.536666 7 H s
25 2.279336 1 C dxy 54 -2.279366 2 C dxy
29 1.867062 1 C dzz 58 -1.867113 2 C dzz
Vector 68 Occ=0.000000D+00 E= 1.502827D+00
MO Center= -1.1D-06, 8.2D-06, -3.2D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.999448 1 C dyz 57 -3.999444 2 C dyz
80 -3.644286 5 H s 90 3.644462 6 H s
70 2.895862 4 H s 100 -2.895484 7 H s
13 -2.802986 1 C pz 42 -2.802824 2 C pz
9 -1.629775 1 C pz 38 -1.629666 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.506529D+00
MO Center= -1.6D-06, 5.6D-06, -1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.625854 1 C s 39 6.625861 2 C s
6 -3.079147 1 C s 35 -3.079151 2 C s
29 -2.767444 1 C dzz 58 -2.767414 2 C dzz
27 -2.741308 1 C dyy 56 -2.741333 2 C dyy
14 -2.727472 1 C s 43 -2.727473 2 C s
Vector 70 Occ=0.000000D+00 E= 1.539460D+00
MO Center= 3.6D-08, -1.4D-06, -2.6D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.878985 1 C s 39 -15.878981 2 C s
6 -6.366670 1 C s 35 6.366669 2 C s
24 -4.988775 1 C dxx 53 4.988770 2 C dxx
27 -4.905567 1 C dyy 29 -4.894637 1 C dzz
56 4.905567 2 C dyy 58 4.894639 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.612967D+00
MO Center= 5.2D-05, -1.6D-04, 2.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.390362 1 C s 43 -11.390359 2 C s
6 6.564911 1 C s 35 -6.564910 2 C s
10 -6.249176 1 C s 39 6.249182 2 C s
29 3.794296 1 C dzz 58 -3.794271 2 C dzz
27 3.704411 1 C dyy 56 -3.703610 2 C dyy
Vector 72 Occ=0.000000D+00 E= 1.613225D+00
MO Center= -5.8D-05, 1.8D-04, -2.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.454607 1 C dxz 55 3.454747 2 C dxz
70 2.273285 4 H s 100 2.276423 7 H s
25 -2.198938 1 C dxy 54 -2.198353 2 C dxy
78 -1.389442 4 H pz 108 1.391293 7 H pz
71 1.373375 4 H s 101 1.374883 7 H s
Vector 73 Occ=0.000000D+00 E= 1.613231D+00
MO Center= 4.8D-06, -1.4D-05, -1.2D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.962263 1 C dxy 54 2.962309 2 C dxy
26 2.537583 1 C dxz 55 2.537410 2 C dxz
80 -2.083874 5 H s 90 -2.083784 6 H s
60 1.856203 3 H s 110 1.856223 8 H s
88 -1.405340 5 H pz 98 1.405219 6 H pz
Vector 74 Occ=0.000000D+00 E= 1.673316D+00
MO Center= 8.9D-07, 7.2D-07, -9.5D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.125155 1 C s 39 6.125153 2 C s
14 3.829417 1 C s 43 3.829430 2 C s
61 -2.435721 3 H s 71 -2.435662 4 H s
81 -2.435642 5 H s 91 -2.435640 6 H s
101 -2.435668 7 H s 111 -2.435724 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533525D+00
MO Center= 1.1D-05, -3.3D-05, -2.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.244466 3 H s 110 2.244670 8 H s
80 -2.099927 5 H s 90 -2.099672 6 H s
12 -1.344987 1 C py 41 1.345141 2 C py
59 -0.756813 3 H s 109 -0.756906 8 H s
13 -0.736131 1 C pz 42 0.735818 2 C pz
Vector 76 Occ=0.000000D+00 E= 2.533538D+00
MO Center= -1.0D-05, 3.3D-05, 2.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.508218 4 H s 100 2.508201 7 H s
13 -1.421677 1 C pz 42 1.421843 2 C pz
80 -1.379320 5 H s 90 -1.379708 6 H s
60 -1.128987 3 H s 110 -1.128562 8 H s
69 -0.845774 4 H s 99 -0.845764 7 H s
Vector 77 Occ=0.000000D+00 E= 2.803873D+00
MO Center= 1.0D-05, -3.0D-05, 4.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.387933 5 H s 90 -2.388065 6 H s
70 -1.676634 4 H s 100 1.676208 7 H s
13 1.171578 1 C pz 42 1.171357 2 C pz
79 -0.959807 5 H s 89 0.959858 6 H s
9 0.815468 1 C pz 38 0.815375 2 C pz
Vector 78 Occ=0.000000D+00 E= 2.803882D+00
MO Center= -1.3D-05, 3.6D-05, -4.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.346415 3 H s 110 -2.346221 8 H s
70 -1.789311 4 H s 100 1.789732 7 H s
12 -1.109984 1 C py 41 -1.109773 2 C py
59 -0.943192 3 H s 109 0.943118 8 H s
62 -0.780074 3 H s 112 0.779985 8 H s
Vector 79 Occ=0.000000D+00 E= 2.871342D+00
MO Center= 1.5D-05, -2.8D-06, 1.9D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.273541 1 C s 39 2.273565 2 C s
60 -1.792340 3 H s 70 -1.792321 4 H s
80 -1.792308 5 H s 90 -1.792351 6 H s
100 -1.792349 7 H s 110 -1.792427 8 H s
14 -1.425302 1 C s 43 -1.425404 2 C s
Vector 80 Occ=0.000000D+00 E= 2.874649D+00
MO Center= -1.2D-05, -5.0D-06, 8.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.325275 1 C s 43 -6.325252 2 C s
60 3.229353 3 H s 70 3.229022 4 H s
80 3.228924 5 H s 90 -3.228896 6 H s
100 -3.228992 7 H s 110 -3.229324 8 H s
6 -3.140991 1 C s 35 3.140983 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039588D+00
MO Center= 1.7D-08, -2.5D-07, 2.9D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.043357 1 C s 39 -1.043356 2 C s
7 0.995137 1 C px 36 -0.995137 2 C px
60 0.965244 3 H s 70 0.965571 4 H s
80 0.965505 5 H s 90 0.965505 6 H s
100 0.965569 7 H s 110 0.965244 8 H s
Vector 82 Occ=0.000000D+00 E= 3.230138D+00
MO Center= 1.1D-05, -6.4D-06, 3.5D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.754146 5 H s 90 1.754024 6 H s
60 -1.400204 3 H s 110 -1.400475 8 H s
12 0.879193 1 C py 41 -0.879444 2 C py
13 0.827840 1 C pz 42 -0.827553 2 C pz
25 -0.728900 1 C dxy 54 -0.729079 2 C dxy
Vector 83 Occ=0.000000D+00 E= 3.230153D+00
MO Center= -1.4D-05, -7.8D-08, 2.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.821081 4 H s 100 1.821144 7 H s
60 -1.217082 3 H s 110 -1.216787 8 H s
13 -0.929755 1 C pz 42 0.929994 2 C pz
28 0.849169 1 C dyz 57 0.849167 2 C dyz
12 0.785369 1 C py 41 -0.785105 2 C py
Vector 84 Occ=0.000000D+00 E= 3.256698D+00
MO Center= -2.1D-06, -1.4D-05, -1.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.249193 5 H s 90 -1.249156 6 H s
28 -1.036622 1 C dyz 57 1.036624 2 C dyz
25 -0.944879 1 C dxy 54 0.945068 2 C dxy
60 -0.914340 3 H s 110 0.914384 8 H s
19 0.632731 1 C dxy 48 -0.632831 2 C dxy
Vector 85 Occ=0.000000D+00 E= 3.256710D+00
MO Center= 4.9D-06, 2.1D-05, -2.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.249035 4 H s 100 -1.249102 7 H s
28 1.059352 1 C dyz 57 -1.059392 2 C dyz
25 -0.962129 1 C dxy 54 0.961925 2 C dxy
60 -0.914348 3 H s 110 0.914262 8 H s
19 0.646406 1 C dxy 48 -0.646298 2 C dxy
Vector 86 Occ=0.000000D+00 E= 3.460216D+00
MO Center= 8.4D-07, -2.0D-06, 1.7D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.109110 1 C dyz 57 -1.109383 2 C dyz
26 -0.990790 1 C dxz 55 0.991504 2 C dxz
20 0.815260 1 C dxz 49 -0.815656 2 C dxz
22 -0.573114 1 C dyz 51 0.573380 2 C dyz
27 -0.565773 1 C dyy 56 0.565212 2 C dyy
Vector 87 Occ=0.000000D+00 E= 3.460225D+00
MO Center= -8.8D-07, 2.1D-06, -9.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.818978 1 C dyz 57 -0.818639 2 C dyz
27 0.789778 1 C dyy 56 -0.790175 2 C dyy
29 -0.685678 1 C dzz 58 0.685909 2 C dzz
26 -0.679844 1 C dxz 55 0.678798 2 C dxz
20 0.556274 1 C dxz 49 -0.555697 2 C dxz
Vector 88 Occ=0.000000D+00 E= 3.461667D+00
MO Center= -5.0D-08, -2.8D-07, -7.2D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.372311 1 C s 39 -5.372311 2 C s
11 3.395490 1 C px 40 3.395491 2 C px
7 1.559961 1 C px 36 1.559960 2 C px
24 1.458510 1 C dxx 53 -1.458511 2 C dxx
25 1.367373 1 C dxy 54 -1.367370 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.561915D+00
MO Center= 5.0D-06, -1.2D-05, -4.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.380957 1 C dxz 55 1.381868 2 C dxz
12 1.348099 1 C py 41 -1.348699 2 C py
13 1.146979 1 C pz 42 -1.146197 2 C pz
27 0.899148 1 C dyy 56 0.898839 2 C dyy
25 0.889737 1 C dxy 54 0.889252 2 C dxy
Vector 90 Occ=0.000000D+00 E= 3.561927D+00
MO Center= -5.4D-06, 1.3D-05, 3.4D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.736215 1 C dxz 55 1.735477 2 C dxz
13 1.425648 1 C pz 42 -1.426287 2 C pz
12 -1.088411 1 C py 41 1.087658 2 C py
20 -0.967051 1 C dxz 49 -0.966756 2 C dxz
70 -0.910550 4 H s 100 -0.910765 7 H s
Vector 91 Occ=0.000000D+00 E= 3.631017D+00
MO Center= -1.2D-05, -1.2D-06, -1.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.207972 1 C pz 38 -2.207860 2 C pz
80 1.938727 5 H s 90 1.939122 6 H s
70 -1.786985 4 H s 100 -1.786371 7 H s
28 -1.331460 1 C dyz 57 -1.331334 2 C dyz
13 1.167960 1 C pz 42 -1.167885 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.631034D+00
MO Center= 8.4D-06, 2.3D-07, 1.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.152406 3 H s 110 -2.152380 8 H s
8 2.090564 1 C py 37 -2.090536 2 C py
25 -1.480644 1 C dxy 54 -1.480632 2 C dxy
70 1.202556 4 H s 100 1.203346 7 H s
12 1.105652 1 C py 41 -1.105633 2 C py
Vector 93 Occ=0.000000D+00 E= 3.641499D+00
MO Center= -8.4D-07, 2.8D-06, -7.9D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.547688 1 C s 35 3.547689 2 C s
60 -2.570844 3 H s 70 -2.573955 4 H s
80 -2.571385 5 H s 90 -2.571357 6 H s
100 -2.573922 7 H s 110 -2.570907 8 H s
29 2.175202 1 C dzz 58 2.175181 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.669415D+00
MO Center= -2.1D-05, 3.4D-05, 8.9D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.891365 5 H s 90 -2.890990 6 H s
60 -2.454534 3 H s 110 2.455105 8 H s
8 1.916513 1 C py 37 1.917225 2 C py
28 -1.800306 1 C dyz 57 1.800043 2 C dyz
25 -1.639266 1 C dxy 54 1.639130 2 C dxy
Vector 95 Occ=0.000000D+00 E= 3.669429D+00
MO Center= 2.5D-05, -3.5D-05, -8.7D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.086488 4 H s 100 -3.086722 7 H s
28 2.377992 1 C dyz 57 -2.378211 2 C dyz
9 -2.026649 1 C pz 38 -2.027487 2 C pz
60 -1.921491 3 H s 110 1.920623 8 H s
8 1.542613 1 C py 37 1.541701 2 C py
Vector 96 Occ=0.000000D+00 E= 3.786253D+00
MO Center= 8.5D-07, -1.3D-06, 1.0D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515260 3 H pz 115 0.515261 8 H pz
84 0.425837 5 H py 94 0.425766 6 H py
74 -0.419216 4 H py 104 -0.419289 7 H py
68 -0.364733 3 H pz 118 -0.364730 8 H pz
87 -0.301334 5 H py 97 -0.301491 6 H py
Vector 97 Occ=0.000000D+00 E= 3.862737D+00
MO Center= -5.4D-08, -1.0D-06, 1.2D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522192 3 H pz 115 -0.522193 8 H pz
84 0.431552 5 H py 94 -0.431534 6 H py
74 -0.424891 4 H py 104 0.424911 7 H py
68 -0.394455 3 H pz 118 0.394456 8 H pz
87 -0.326024 5 H py 97 0.325945 6 H py
Vector 98 Occ=0.000000D+00 E= 3.979612D+00
MO Center= 3.5D-05, -1.1D-04, 4.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.615902 1 C s 43 -6.615902 2 C s
11 -2.013366 1 C px 40 -2.013422 2 C px
10 -1.627012 1 C s 39 1.627013 2 C s
15 1.487588 1 C px 44 1.487587 2 C px
7 -1.459656 1 C px 36 -1.459788 2 C px
Vector 99 Occ=0.000000D+00 E= 3.981867D+00
MO Center= 1.8D-05, -5.5D-05, 9.2D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.962179 5 H s 90 0.961927 6 H s
9 0.949241 1 C pz 38 -0.949281 2 C pz
70 -0.738843 4 H s 100 -0.739352 7 H s
83 0.556795 5 H px 93 -0.556894 6 H px
28 -0.541812 1 C dyz 57 -0.542011 2 C dyz
Vector 100 Occ=0.000000D+00 E= 3.981876D+00
MO Center= -5.4D-05, 1.6D-04, -1.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.982335 3 H s 110 -0.982194 8 H s
8 0.899142 1 C py 37 -0.899407 2 C py
70 0.684223 4 H s 100 0.684024 7 H s
67 0.658424 3 H py 117 -0.658119 8 H py
25 -0.547606 1 C dxy 54 -0.547418 2 C dxy
Vector 101 Occ=0.000000D+00 E= 4.042851D+00
MO Center= 3.2D-05, -1.0D-04, -9.1D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.595375 3 H px 116 0.595353 8 H px
86 -0.564620 5 H px 96 -0.564588 6 H px
83 0.539962 5 H px 93 0.539833 6 H px
12 -0.518153 1 C py 41 -0.518056 2 C py
63 -0.504708 3 H px 113 -0.504792 8 H px
Vector 102 Occ=0.000000D+00 E= 4.042863D+00
MO Center= -3.1D-05, 1.1D-04, 8.9D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.669090 4 H px 106 0.669071 7 H px
73 -0.648237 4 H px 103 -0.648199 7 H px
20 0.606797 1 C dxz 49 -0.606839 2 C dxz
13 -0.547598 1 C pz 42 -0.547500 2 C pz
26 -0.543640 1 C dxz 55 0.543637 2 C dxz
Vector 103 Occ=0.000000D+00 E= 4.088869D+00
MO Center= -5.5D-06, 1.7D-06, 7.5D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.540628 4 H py 104 0.540665 7 H py
77 -0.534577 4 H py 107 -0.534638 7 H py
12 0.492475 1 C py 41 0.492512 2 C py
87 -0.407066 5 H py 97 -0.407069 6 H py
8 -0.383367 1 C py 37 -0.383430 2 C py
Vector 104 Occ=0.000000D+00 E= 4.088890D+00
MO Center= 4.8D-06, -3.7D-06, -4.3D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.681186 1 C dyz 57 -0.681191 2 C dyz
65 0.649878 3 H pz 115 0.649900 8 H pz
68 -0.619410 3 H pz 118 -0.619442 8 H pz
13 0.520371 1 C pz 42 0.520418 2 C pz
84 -0.440701 5 H py 94 -0.440634 6 H py
Vector 105 Occ=0.000000D+00 E= 4.172737D+00
MO Center= 3.6D-06, -1.2D-05, 1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.968407 1 C s 39 -0.968407 2 C s
7 -0.688806 1 C px 36 -0.688819 2 C px
24 -0.649713 1 C dxx 53 0.649721 2 C dxx
11 0.578103 1 C px 40 0.578134 2 C px
73 0.478071 4 H px 83 0.478126 5 H px
Vector 106 Occ=0.000000D+00 E= 4.175206D+00
MO Center= -5.7D-07, 1.3D-05, 1.2D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.956900 1 C py 41 -0.956930 2 C py
77 -0.566902 4 H py 107 0.566923 7 H py
87 -0.542180 5 H py 97 0.542194 6 H py
74 0.516027 4 H py 104 -0.516051 7 H py
84 0.480242 5 H py 94 -0.480253 6 H py
Vector 107 Occ=0.000000D+00 E= 4.175213D+00
MO Center= -2.0D-06, -6.8D-07, -2.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.010646 1 C pz 42 -1.010661 2 C pz
68 -0.704012 3 H pz 118 0.704018 8 H pz
65 0.690452 3 H pz 115 -0.690456 8 H pz
26 -0.604555 1 C dxz 55 -0.604557 2 C dxz
9 -0.462662 1 C pz 38 0.462666 2 C pz
Vector 108 Occ=0.000000D+00 E= 4.284139D+00
MO Center= 3.6D-07, -2.8D-07, 2.0D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.682138 1 C s 43 1.682140 2 C s
11 -1.032789 1 C px 40 1.032789 2 C px
61 -0.891116 3 H s 71 -0.891167 4 H s
81 -0.891116 5 H s 91 -0.891116 6 H s
101 -0.891168 7 H s 111 -0.891115 8 H s
Vector 109 Occ=0.000000D+00 E= 4.330390D+00
MO Center= 5.0D-07, -7.7D-08, -3.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.618579 1 C s 43 1.618579 2 C s
10 0.993597 1 C s 39 0.993597 2 C s
60 -0.936115 3 H s 70 -0.936065 4 H s
80 -0.936080 5 H s 90 -0.936077 6 H s
100 -0.936068 7 H s 110 -0.936115 8 H s
Vector 110 Occ=0.000000D+00 E= 4.794923D+00
MO Center= 4.4D-07, -1.1D-06, 9.3D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.522161 1 C s 43 -2.522162 2 C s
7 1.544972 1 C px 36 1.544973 2 C px
24 1.163094 1 C dxx 53 -1.163094 2 C dxx
6 1.047634 1 C s 35 -1.047634 2 C s
27 0.686058 1 C dyy 56 -0.686058 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.995643D+00
MO Center= -3.8D-05, 1.6D-04, 7.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.944271 5 H s 90 -0.944373 6 H s
8 0.901984 1 C py 37 0.901829 2 C py
60 -0.871306 3 H s 110 0.871189 8 H s
19 -0.664253 1 C dxy 48 0.664008 2 C dxy
9 0.659160 1 C pz 38 0.659424 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.995674D+00
MO Center= 3.7D-05, -1.7D-04, -6.7D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.048176 4 H s 100 1.048152 7 H s
9 0.953641 1 C pz 38 0.953444 2 C pz
22 -0.859415 1 C dyz 51 0.858966 2 C dyz
8 -0.625735 1 C py 37 -0.625973 2 C py
75 0.601678 4 H pz 105 0.601695 7 H pz
Vector 113 Occ=0.000000D+00 E= 5.050208D+00
MO Center= -7.5D-05, 1.7D-04, 6.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.762718 1 C py 37 -0.762382 2 C py
19 -0.702746 1 C dxy 48 -0.702491 2 C dxy
22 -0.590390 1 C dyz 51 -0.590971 2 C dyz
9 0.578319 1 C pz 38 -0.578778 2 C pz
85 0.536147 5 H pz 95 -0.536240 6 H pz
Vector 114 Occ=0.000000D+00 E= 5.050240D+00
MO Center= 7.6D-05, -1.6D-04, -7.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.868179 1 C dyz 51 -0.867805 2 C dyz
9 0.806375 1 C pz 38 -0.806068 2 C pz
75 0.575442 4 H pz 105 -0.575475 7 H pz
8 -0.548917 1 C py 37 0.549366 2 C py
70 -0.524893 4 H s 100 -0.524859 7 H s
Vector 115 Occ=0.000000D+00 E= 8.802360D+00
MO Center= -7.5D-06, -2.3D-06, -1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.039968 1 C s 35 5.039925 2 C s
10 4.715412 1 C s 39 4.715350 2 C s
18 -2.332966 1 C dxx 47 -2.332944 2 C dxx
21 -2.293617 1 C dyy 23 -2.288490 1 C dzz
50 -2.293594 2 C dyy 52 -2.288467 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.816278D+00
MO Center= 7.4D-06, 2.7D-06, -2.7D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.193264 1 C s 39 -6.193312 2 C s
6 4.308017 1 C s 35 -4.308068 2 C s
21 -2.272213 1 C dyy 23 -2.281043 1 C dzz
50 2.272236 2 C dyy 52 2.281067 2 C dzz
18 -2.204430 1 C dxx 47 2.204454 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472791D+01
MO Center= -4.4D-07, 7.7D-08, -1.1D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.501721 1 C s 39 5.501717 2 C s
6 4.485669 1 C s 35 4.485668 2 C s
2 -3.163997 1 C s 31 -3.163995 2 C s
18 -1.954687 1 C dxx 47 -1.954686 2 C dxx
21 -1.903232 1 C dyy 23 -1.896529 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.499086D+01
MO Center= 3.2D-07, 3.0D-07, -8.8D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.345227 1 C s 39 -7.345230 2 C s
6 3.471065 1 C s 35 -3.471067 2 C s
2 -3.178481 1 C s 31 3.178483 2 C s
29 -2.242684 1 C dzz 58 2.242685 2 C dzz
27 -2.228342 1 C dyy 56 2.228343 2 C dyy
center of mass
--------------
x = -0.00000004 y = 0.00000012 z = -0.00000004
moments of inertia (a.u.)
------------------
29.317771225120 -20.711901329221 -0.325838400376
-20.711901329221 83.285018033204 -0.110674860025
-0.325838400376 -0.110674860025 90.315897979123
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.000000 0.000000 0.000000 -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 -11.549600 -30.521707 -30.521707 49.493815
2 1 1 0 -0.143311 -6.597392 -6.597392 13.051474
2 1 0 1 -0.002276 -0.103786 -0.103786 0.205296
2 0 2 0 -11.175984 -13.331393 -13.331393 15.486803
2 0 1 1 -0.000788 -0.035267 -0.035267 0.069746
2 0 0 2 -11.127381 -11.091838 -11.091838 11.056295
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.367359 -0.464271 -0.007306 -0.000342 -0.000106 -0.000012
2 C 1.367358 0.464272 0.007306 0.000342 0.000107 0.000011
3 H -2.695488 1.111938 0.011578 -0.000804 0.000285 0.000012
4 H -1.771289 -1.635731 1.639893 -0.000541 -0.000478 0.000460
5 H -1.767984 -1.593139 -1.684768 -0.000546 -0.000462 -0.000468
6 H 1.767912 1.593357 1.684640 0.000546 0.000463 0.000468
7 H 1.771365 1.635515 -1.640027 0.000541 0.000477 -0.000460
8 H 2.695486 -1.111943 -0.011314 0.000805 -0.000285 -0.000011
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 7.14 |
----------------------------------------
| WALL | 0.02 | 7.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -79.80334171 0.0D+00 0.00236 0.00058 0.00000 0.00000 45.3
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 1.52831 0.00236
2 Stretch 1 3 1.09076 0.00074
3 Stretch 1 4 1.09077 0.00074
4 Stretch 1 5 1.09076 0.00074
5 Stretch 2 6 1.09076 0.00074
6 Stretch 2 7 1.09076 0.00074
7 Stretch 2 8 1.09076 0.00074
8 Bend 1 2 6 111.36051 0.00022
9 Bend 1 2 7 111.36057 0.00022
10 Bend 1 2 8 111.35931 0.00022
11 Bend 2 1 3 111.35939 0.00022
12 Bend 2 1 4 111.36053 0.00022
13 Bend 2 1 5 111.36047 0.00022
14 Bend 3 1 4 107.51795 -0.00023
15 Bend 3 1 5 107.51853 -0.00023
16 Bend 4 1 5 107.51763 -0.00023
17 Bend 6 2 7 107.51768 -0.00023
18 Bend 6 2 8 107.51850 -0.00023
19 Bend 7 2 8 107.51793 -0.00023
20 Torsion 3 1 2 6 59.99181 -0.00000
21 Torsion 3 1 2 7 -60.00829 -0.00000
22 Torsion 3 1 2 8 179.99210 -0.00000
23 Torsion 4 1 2 6 -60.00785 -0.00000
24 Torsion 4 1 2 7 179.99205 -0.00000
25 Torsion 4 1 2 8 59.99244 0.00000
26 Torsion 5 1 2 6 179.99217 -0.00000
27 Torsion 5 1 2 7 59.99206 0.00000
28 Torsion 5 1 2 8 -60.00754 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 45.4
Time prior to 1st pass: 45.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033518229 -1.22D+02 2.76D-05 3.60D-05 50.1
d= 0,ls=0.0,diis 2 -79.8033549131 -3.09D-06 1.21D-05 5.55D-06 54.8
d= 0,ls=0.0,diis 3 -79.8033553840 -4.71D-07 4.48D-06 1.54D-06 59.5
Total DFT energy = -79.803355383967
One electron energy = -189.414201966220
Coulomb energy = 80.333995278807
Exchange-Corr. energy = -13.047907190176
Nuclear repulsion energy = 42.324758493622
Numeric. integr. density = 17.999995984029
Total iterative time = 14.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052425D+01
MO Center= 2.7D-05, 9.1D-06, 1.8D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400445 1 C s 30 0.400460 2 C s
2 0.320815 1 C s 31 0.320827 2 C s
10 0.033913 1 C s 39 0.033914 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052388D+01
MO Center= -2.7D-05, -9.1D-06, -1.0D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400521 1 C s 30 -0.400506 2 C s
2 0.320834 1 C s 31 -0.320822 2 C s
10 0.043223 1 C s 39 -0.043222 2 C s
Vector 3 Occ=2.000000D+00 E=-8.497184D-01
MO Center= 7.2D-08, -1.8D-07, 7.8D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337578 1 C s 35 0.337578 2 C s
2 -0.121652 1 C s 31 -0.121652 2 C s
10 0.114781 1 C s 39 0.114781 2 C s
1 -0.079812 1 C s 30 -0.079812 2 C s
59 0.055593 3 H s 69 0.055593 4 H s
Vector 4 Occ=2.000000D+00 E=-7.011691D-01
MO Center= 1.6D-08, -1.6D-07, 5.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313365 1 C s 35 -0.313365 2 C s
10 0.122042 1 C s 39 -0.122042 2 C s
2 -0.107108 1 C s 31 0.107108 2 C s
7 -0.078788 1 C px 36 -0.078788 2 C px
60 0.077443 3 H s 70 0.077447 4 H s
Vector 5 Occ=2.000000D+00 E=-5.032993D-01
MO Center= 8.3D-07, 1.1D-06, -4.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207488 1 C pz 38 0.207488 2 C pz
5 0.143910 1 C pz 34 0.143910 2 C pz
70 0.136677 4 H s 80 -0.137058 5 H s
90 0.137048 6 H s 100 -0.136687 7 H s
13 0.127342 1 C pz 42 0.127343 2 C pz
Vector 6 Occ=2.000000D+00 E=-5.032976D-01
MO Center= -6.2D-07, -8.6D-07, 4.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.196470 1 C py 37 0.196470 2 C py
60 0.158042 3 H s 110 -0.158042 8 H s
4 0.136265 1 C py 33 0.136265 2 C py
12 0.120587 1 C py 41 0.120587 2 C py
59 0.111567 3 H s 109 -0.111567 8 H s
Vector 7 Occ=2.000000D+00 E=-4.279170D-01
MO Center= 1.2D-07, -2.9D-08, 8.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265264 1 C px 36 -0.265264 2 C px
3 0.175209 1 C px 32 -0.175209 2 C px
11 0.170271 1 C px 40 -0.170271 2 C px
8 0.090143 1 C py 37 -0.090143 2 C py
60 -0.075480 3 H s 70 -0.075586 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034495D-01
MO Center= 5.0D-06, -1.6D-05, -5.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203199 1 C pz 38 -0.203198 2 C pz
70 0.175699 4 H s 100 0.175709 7 H s
13 0.149332 1 C pz 42 -0.149332 2 C pz
80 -0.145320 5 H s 90 -0.145302 6 H s
5 0.140969 1 C pz 34 -0.140968 2 C pz
Vector 9 Occ=2.000000D+00 E=-4.034454D-01
MO Center= -5.0D-06, 1.5D-05, 5.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192325 1 C py 37 -0.192325 2 C py
60 0.185357 3 H s 110 0.185353 8 H s
12 0.141351 1 C py 41 -0.141351 2 C py
4 0.133423 1 C py 33 -0.133423 2 C py
59 0.130712 3 H s 109 0.130709 8 H s
Vector 10 Occ=0.000000D+00 E= 1.800257D-03
MO Center= 4.4D-07, -1.2D-06, -5.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.731106 1 C s 43 2.731112 2 C s
62 -0.988364 3 H s 72 -0.987491 4 H s
82 -0.987390 5 H s 92 -0.987389 6 H s
102 -0.987491 7 H s 112 -0.988365 8 H s
15 -0.303857 1 C px 44 0.303855 2 C px
Vector 11 Occ=0.000000D+00 E= 2.130986D-02
MO Center= -8.1D-08, -3.0D-07, 3.5D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.439778 1 C s 43 -7.439777 2 C s
62 -1.545830 3 H s 72 -1.544618 4 H s
82 -1.543488 5 H s 92 1.543490 6 H s
102 1.544616 7 H s 112 1.545830 8 H s
15 0.753309 1 C px 44 0.753309 2 C px
Vector 12 Occ=0.000000D+00 E= 2.813000D-02
MO Center= 4.6D-07, -5.5D-06, 1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.723679 3 H s 112 -2.723678 8 H s
72 -1.389862 4 H s 102 1.389859 7 H s
82 -1.335799 5 H s 92 1.335801 6 H s
16 -0.791026 1 C py 45 -0.791025 2 C py
15 0.269195 1 C px 44 0.269193 2 C px
Vector 13 Occ=0.000000D+00 E= 2.814022D-02
MO Center= -5.2D-07, 5.8D-06, -1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -2.375647 5 H s 92 2.375645 6 H s
72 2.343647 4 H s 102 -2.343650 7 H s
17 -0.835794 1 C pz 46 -0.835795 2 C pz
81 0.191970 5 H s 91 -0.191949 6 H s
71 -0.189547 4 H s 101 0.189568 7 H s
Vector 14 Occ=0.000000D+00 E= 5.903386D-02
MO Center= 7.0D-06, -1.8D-05, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.955359 4 H s 102 3.955632 7 H s
82 -3.691776 5 H s 92 -3.691439 6 H s
17 -1.822121 1 C pz 46 1.822123 2 C pz
62 -0.263643 3 H s 112 -0.264255 8 H s
71 -0.216017 4 H s 101 -0.216046 7 H s
Vector 15 Occ=0.000000D+00 E= 5.903989D-02
MO Center= -6.8D-06, 1.6D-05, 1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.414347 3 H s 112 4.414312 8 H s
82 -2.435807 5 H s 92 -2.436319 6 H s
72 -1.979211 4 H s 102 -1.978661 7 H s
16 -1.724407 1 C py 45 1.724407 2 C py
15 0.586323 1 C px 44 -0.586328 2 C px
Vector 16 Occ=0.000000D+00 E= 8.509199D-02
MO Center= 4.6D-07, 1.2D-07, -2.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.484437 1 C px 44 -1.484439 2 C px
10 -1.110938 1 C s 39 -1.110938 2 C s
14 -0.658093 1 C s 43 -0.658088 2 C s
16 0.501791 1 C py 45 -0.501791 2 C py
6 0.398113 1 C s 35 0.398113 2 C s
Vector 17 Occ=0.000000D+00 E= 9.428863D-02
MO Center= -7.7D-06, 2.2D-05, -6.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.661265 1 C pz 46 -3.661186 2 C pz
82 1.978994 5 H s 92 1.979141 6 H s
72 -1.650893 4 H s 102 -1.650638 7 H s
81 0.880341 5 H s 91 0.880394 6 H s
71 -0.734397 4 H s 101 -0.734307 7 H s
Vector 18 Occ=0.000000D+00 E= 9.429854D-02
MO Center= 7.8D-06, -2.0D-05, 6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.468199 1 C py 45 -3.468125 2 C py
62 -2.096068 3 H s 112 -2.096007 8 H s
72 1.332451 4 H s 102 1.332764 7 H s
15 -1.173652 1 C px 44 1.173624 2 C px
61 -0.932110 3 H s 111 -0.932089 8 H s
Vector 19 Occ=0.000000D+00 E= 1.234175D-01
MO Center= -2.7D-06, -8.5D-07, 1.9D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.448006 1 C s 43 -21.448025 2 C s
15 9.263714 1 C px 44 9.263711 2 C px
16 3.145759 1 C py 45 3.145758 2 C py
62 2.282021 3 H s 72 2.282750 4 H s
82 2.282575 5 H s 92 -2.282573 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360195D-01
MO Center= 4.5D-06, -2.4D-06, -3.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.536797 1 C s 43 8.536783 2 C s
62 -2.061366 3 H s 72 -2.061413 4 H s
82 -2.061442 5 H s 92 -2.061430 6 H s
102 -2.061426 7 H s 112 -2.061384 8 H s
10 -1.863616 1 C s 39 -1.863614 2 C s
Vector 21 Occ=0.000000D+00 E= 1.480028D-01
MO Center= -2.1D-06, 3.6D-06, 5.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.036833 3 H s 112 -5.036851 8 H s
16 -3.201848 1 C py 45 -3.201906 2 C py
82 -2.597027 5 H s 92 2.595726 6 H s
72 -2.438602 4 H s 102 2.439935 7 H s
15 1.087477 1 C px 44 1.087481 2 C px
Vector 22 Occ=0.000000D+00 E= 1.480078D-01
MO Center= 1.3D-06, -1.3D-06, -4.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.407010 4 H s 102 -4.406273 7 H s
82 -4.315875 5 H s 92 4.316667 6 H s
17 -3.381254 1 C pz 46 -3.381323 2 C pz
71 0.906219 4 H s 101 -0.906116 7 H s
81 -0.887596 5 H s 91 0.887708 6 H s
Vector 23 Occ=0.000000D+00 E= 1.538580D-01
MO Center= -8.5D-07, -8.3D-07, -5.5D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.619064 1 C s 43 -31.619059 2 C s
15 5.147167 1 C px 44 5.147167 2 C px
62 -2.484148 3 H s 72 -2.484858 4 H s
82 -2.484590 5 H s 92 2.484584 6 H s
102 2.484857 7 H s 112 2.484150 8 H s
Vector 24 Occ=0.000000D+00 E= 2.091571D-01
MO Center= 2.1D-05, -5.9D-05, -3.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.937195 4 H s 101 -1.937517 7 H s
81 -1.754156 5 H s 91 1.753721 6 H s
13 -1.196404 1 C pz 42 -1.196348 2 C pz
72 -0.963703 4 H s 102 0.964521 7 H s
82 0.873598 5 H s 92 -0.872484 6 H s
Vector 25 Occ=0.000000D+00 E= 2.091617D-01
MO Center= -2.1D-05, 5.7D-05, 3.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.131206 3 H s 111 -2.131141 8 H s
81 -1.224071 5 H s 91 1.224695 6 H s
12 -1.132728 1 C py 41 -1.132676 2 C py
62 -1.060714 3 H s 112 1.060554 8 H s
71 -0.907280 4 H s 101 0.906595 7 H s
Vector 26 Occ=0.000000D+00 E= 2.373493D-01
MO Center= -6.5D-05, 2.0D-04, -3.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.339428 5 H s 92 3.339292 6 H s
72 -2.330161 4 H s 102 -2.330606 7 H s
81 -2.086530 5 H s 91 -2.086274 6 H s
13 -1.783362 1 C pz 42 1.783481 2 C pz
17 1.497776 1 C pz 46 -1.497721 2 C pz
Vector 27 Occ=0.000000D+00 E= 2.373515D-01
MO Center= 6.4D-05, -2.0D-04, 3.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.273315 3 H s 112 3.273498 8 H s
72 -2.510821 4 H s 102 -2.510404 7 H s
61 -2.045276 3 H s 111 -2.045607 8 H s
12 1.689526 1 C py 41 -1.689636 2 C py
71 1.568760 4 H s 101 1.567983 7 H s
Vector 28 Occ=0.000000D+00 E= 2.746768D-01
MO Center= 1.2D-06, -9.8D-07, 5.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.341293 1 C s 43 -32.341300 2 C s
10 6.629583 1 C s 39 -6.629585 2 C s
15 6.465186 1 C px 44 6.465185 2 C px
61 -3.321800 3 H s 71 -3.321671 4 H s
81 -3.321753 5 H s 91 3.321756 6 H s
Vector 29 Occ=0.000000D+00 E= 3.119350D-01
MO Center= -1.4D-06, -6.2D-07, -4.0D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.156793 1 C s 43 -9.156761 2 C s
10 7.022293 1 C s 39 -7.022284 2 C s
11 2.815182 1 C px 40 2.815185 2 C px
62 -1.929612 3 H s 72 -1.929381 4 H s
82 -1.929430 5 H s 92 1.929423 6 H s
Vector 30 Occ=0.000000D+00 E= 3.171230D-01
MO Center= 1.1D-06, -9.4D-07, 5.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.564456 1 C s 43 11.564452 2 C s
61 -3.875576 3 H s 71 -3.875888 4 H s
81 -3.875857 5 H s 91 -3.875858 6 H s
101 -3.875885 7 H s 111 -3.875582 8 H s
10 3.359138 1 C s 39 3.359153 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319191D-01
MO Center= 3.7D-09, 1.5D-07, 1.4D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.034792 1 C s 39 6.034792 2 C s
6 -2.678870 1 C s 35 -2.678869 2 C s
14 1.988754 1 C s 43 1.988764 2 C s
29 -1.527543 1 C dzz 58 -1.527543 2 C dzz
27 -1.513462 1 C dyy 56 -1.513461 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.562188D-01
MO Center= -1.4D-05, 3.1D-05, 3.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.171144 4 H s 101 -2.171187 7 H s
72 1.708006 4 H s 102 -1.707967 7 H s
17 -1.631309 1 C pz 46 -1.631343 2 C pz
81 -1.307620 5 H s 91 1.307297 6 H s
82 -1.028272 5 H s 92 1.028539 6 H s
Vector 33 Occ=0.000000D+00 E= 4.562212D-01
MO Center= 1.3D-05, -2.8D-05, -3.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.008243 3 H s 111 -2.008091 8 H s
81 -1.752027 5 H s 91 1.752265 6 H s
62 1.579819 3 H s 112 -1.579952 8 H s
16 -1.543565 1 C py 45 -1.543613 2 C py
82 -1.378510 5 H s 92 1.378311 6 H s
Vector 34 Occ=0.000000D+00 E= 4.699786D-01
MO Center= 2.2D-05, -7.2D-05, -8.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.897536 1 C py 45 -1.897300 2 C py
12 -1.493616 1 C py 41 1.493630 2 C py
60 0.947119 3 H s 110 0.946970 8 H s
61 -0.910376 3 H s 111 -0.910040 8 H s
62 -0.827685 3 H s 112 -0.827378 8 H s
Vector 35 Occ=0.000000D+00 E= 4.699867D-01
MO Center= -2.2D-05, 7.0D-05, 8.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.005304 1 C pz 46 -2.005077 2 C pz
13 -1.578406 1 C pz 42 1.578421 2 C pz
70 1.007900 4 H s 100 1.007960 7 H s
71 -0.968609 4 H s 101 -0.968746 7 H s
72 -0.880747 4 H s 102 -0.880872 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651991D-01
MO Center= 4.1D-07, 4.1D-07, 7.0D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.538011 1 C s 39 -19.538017 2 C s
6 -5.818739 1 C s 35 5.818741 2 C s
24 -3.143112 1 C dxx 53 3.143113 2 C dxx
27 -3.055075 1 C dyy 29 -3.043631 1 C dzz
56 3.055076 2 C dyy 58 3.043632 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.766198D-01
MO Center= -1.0D-05, 2.5D-05, 5.9D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.430818 1 C py 41 1.430846 2 C py
62 1.385442 3 H s 112 -1.385389 8 H s
60 -1.012772 3 H s 110 1.012801 8 H s
82 -0.930675 5 H s 92 0.930855 6 H s
25 -0.871481 1 C dxy 54 0.871488 2 C dxy
Vector 38 Occ=0.000000D+00 E= 5.766284D-01
MO Center= 8.9D-06, -2.2D-05, -5.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.512128 1 C pz 42 1.512158 2 C pz
72 1.337555 4 H s 102 -1.337633 7 H s
82 -1.062708 5 H s 92 1.062555 6 H s
28 -0.999609 1 C dyz 57 0.999589 2 C dyz
70 -0.977616 4 H s 100 0.977563 7 H s
Vector 39 Occ=0.000000D+00 E= 5.903662D-01
MO Center= 7.0D-07, -3.8D-06, -7.9D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.486358 1 C s 39 10.486351 2 C s
6 -3.129459 1 C s 35 -3.129456 2 C s
61 -1.786361 3 H s 71 -1.786611 4 H s
81 -1.786676 5 H s 91 -1.786671 6 H s
101 -1.786607 7 H s 111 -1.786366 8 H s
Vector 40 Occ=0.000000D+00 E= 6.043113D-01
MO Center= 5.0D-07, 6.1D-08, 2.8D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.266069 1 C py 41 2.266079 2 C py
61 -1.889959 3 H s 111 1.889963 8 H s
62 1.748887 3 H s 112 -1.748890 8 H s
60 -0.983904 3 H s 110 0.983903 8 H s
81 0.954824 5 H s 91 -0.954642 6 H s
Vector 41 Occ=0.000000D+00 E= 6.043181D-01
MO Center= 4.2D-08, -1.5D-07, -2.9D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.392658 1 C pz 42 2.392666 2 C pz
71 -1.642009 4 H s 101 1.641905 7 H s
81 1.630102 5 H s 91 -1.630207 6 H s
72 1.520059 4 H s 102 -1.519949 7 H s
82 -1.508850 5 H s 92 1.508960 6 H s
Vector 42 Occ=0.000000D+00 E= 6.233455D-01
MO Center= 6.8D-07, -5.6D-07, -4.8D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.893604 1 C pz 42 -2.893607 2 C pz
71 -2.142749 4 H s 101 -2.142865 7 H s
81 2.110379 5 H s 91 2.110260 6 H s
72 1.921967 4 H s 102 1.922073 7 H s
82 -1.893022 5 H s 92 -1.892907 6 H s
Vector 43 Occ=0.000000D+00 E= 6.233509D-01
MO Center= -1.0D-06, -3.5D-07, 4.8D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.740004 1 C py 41 -2.739993 2 C py
61 -2.455568 3 H s 111 -2.455562 8 H s
62 2.202682 3 H s 112 2.202690 8 H s
81 1.255673 5 H s 91 1.255869 6 H s
71 1.199792 4 H s 101 1.199591 7 H s
Vector 44 Occ=0.000000D+00 E= 6.298627D-01
MO Center= 4.9D-09, 4.3D-07, -6.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.731625 1 C s 39 -6.731624 2 C s
11 4.964341 1 C px 40 4.964335 2 C px
15 -2.844429 1 C px 44 -2.844428 2 C px
14 -2.034431 1 C s 43 2.034431 2 C s
12 1.685557 1 C py 41 1.685577 2 C py
Vector 45 Occ=0.000000D+00 E= 7.263759D-01
MO Center= 6.7D-07, -5.8D-07, 2.1D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.068907 1 C s 43 7.068920 2 C s
61 -3.043765 3 H s 71 -3.043788 4 H s
81 -3.043810 5 H s 91 -3.043810 6 H s
101 -3.043786 7 H s 111 -3.043769 8 H s
10 2.599240 1 C s 39 2.599234 2 C s
Vector 46 Occ=0.000000D+00 E= 7.624075D-01
MO Center= -4.0D-07, -3.6D-07, 3.5D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.501376 1 C s 43 -22.501371 2 C s
10 -8.468954 1 C s 39 8.468956 2 C s
15 4.276181 1 C px 44 4.276181 2 C px
11 -3.326206 1 C px 40 -3.326207 2 C px
61 -1.971304 3 H s 71 -1.971324 4 H s
Vector 47 Occ=0.000000D+00 E= 8.369743D-01
MO Center= 1.9D-05, -5.5D-05, -7.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.740794 1 C pz 42 -1.740811 2 C pz
70 -1.082669 4 H s 100 -1.082668 7 H s
28 -0.779173 1 C dyz 57 -0.779176 2 C dyz
80 0.730682 5 H s 90 0.730684 6 H s
72 0.600062 4 H s 102 0.600079 7 H s
Vector 48 Occ=0.000000D+00 E= 8.369836D-01
MO Center= -1.8D-05, 5.4D-05, 7.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.647258 1 C py 41 -1.647275 2 C py
60 -1.046885 3 H s 110 -1.046886 8 H s
80 0.828230 5 H s 90 0.828228 6 H s
25 -0.632818 1 C dxy 54 -0.632855 2 C dxy
13 0.608011 1 C pz 42 -0.607964 2 C pz
Vector 49 Occ=0.000000D+00 E= 8.841745D-01
MO Center= 4.7D-07, 1.0D-07, 4.9D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537768 3 H pz 118 0.537768 8 H pz
87 0.444441 5 H py 97 0.444382 6 H py
77 -0.437514 4 H py 107 -0.437575 7 H py
78 -0.274364 4 H pz 108 -0.274315 7 H pz
88 -0.263384 5 H pz 98 -0.263435 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.563448D-01
MO Center= -4.5D-07, -2.6D-07, 4.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.549000 3 H pz 118 -0.548999 8 H pz
87 0.453689 5 H py 97 -0.453784 6 H py
77 -0.446792 4 H py 107 0.446695 7 H py
78 -0.280061 4 H pz 108 0.280123 7 H pz
88 -0.268946 5 H pz 98 0.268881 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043159D+00
MO Center= -1.1D-06, 1.3D-06, 4.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.664993 3 H s 110 1.664994 8 H s
12 -1.458100 1 C py 41 1.458096 2 C py
25 1.423505 1 C dxy 54 1.423514 2 C dxy
80 -0.862921 5 H s 90 -0.862856 6 H s
29 0.849138 1 C dzz 58 0.849134 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.043167D+00
MO Center= 1.2D-06, -6.3D-07, -4.1D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.975111 1 C dyz 57 1.975117 2 C dyz
13 -1.540235 1 C pz 42 1.540235 2 C pz
70 1.459635 4 H s 100 1.459601 7 H s
80 -1.424402 5 H s 90 -1.424441 6 H s
17 0.774371 1 C pz 46 -0.774376 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.123606D+00
MO Center= 5.0D-07, -6.3D-07, 1.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.440211 1 C s 39 -4.440210 2 C s
6 -2.430683 1 C s 35 2.430684 2 C s
29 -1.769221 1 C dzz 58 1.769224 2 C dzz
27 -1.665110 1 C dyy 56 1.665110 2 C dyy
14 1.617205 1 C s 43 -1.617205 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176905D+00
MO Center= 4.9D-08, -2.9D-08, 1.7D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.017766 1 C s 39 4.017763 2 C s
6 -2.545662 1 C s 35 -2.545659 2 C s
29 -2.304231 1 C dzz 58 -2.304229 2 C dzz
27 -2.090247 1 C dyy 56 -2.090246 2 C dyy
25 1.261050 1 C dxy 54 1.261047 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186661D+00
MO Center= 1.1D-05, 4.9D-08, -5.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.677060 1 C py 41 -3.677098 2 C py
11 -1.249396 1 C px 40 1.249403 2 C px
60 -1.238179 3 H s 110 -1.238153 8 H s
62 1.051656 3 H s 112 1.051623 8 H s
16 -0.945854 1 C py 45 0.945822 2 C py
Vector 56 Occ=0.000000D+00 E= 1.186694D+00
MO Center= -6.9D-06, 4.1D-06, 4.9D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.883506 1 C pz 42 -3.883518 2 C pz
70 -1.110300 4 H s 100 -1.110536 7 H s
80 1.034726 5 H s 90 1.034432 6 H s
17 -0.998887 1 C pz 46 0.998856 2 C pz
68 -0.998178 3 H pz 118 0.998176 8 H pz
Vector 57 Occ=0.000000D+00 E= 1.195903D+00
MO Center= 4.7D-05, -1.4D-04, 2.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.097713 1 C py 41 1.096719 2 C py
13 -0.936315 1 C pz 42 -0.937620 2 C pz
76 0.770789 4 H px 106 0.770654 7 H px
71 0.624317 4 H s 101 -0.624523 7 H s
70 0.547136 4 H s 100 -0.547170 7 H s
Vector 58 Occ=0.000000D+00 E= 1.195906D+00
MO Center= -5.1D-05, 1.3D-04, -2.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.157398 1 C pz 42 1.156372 2 C pz
12 0.885043 1 C py 41 0.886190 2 C py
86 0.784928 5 H px 96 0.785067 6 H px
81 0.656388 5 H s 91 -0.656283 6 H s
80 0.575230 5 H s 90 -0.575206 6 H s
Vector 59 Occ=0.000000D+00 E= 1.234390D+00
MO Center= -2.1D-05, 5.9D-05, 6.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.255555 4 H s 100 -1.255589 7 H s
26 1.184389 1 C dxz 55 -1.184678 2 C dxz
71 -0.987091 4 H s 101 0.987005 7 H s
28 0.909423 1 C dyz 57 -0.909656 2 C dyz
72 -0.873382 4 H s 102 0.873417 7 H s
Vector 60 Occ=0.000000D+00 E= 1.234396D+00
MO Center= 2.0D-05, -5.9D-05, -6.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.265535 1 C dxy 54 -1.265852 2 C dxy
60 1.177312 3 H s 110 -1.177220 8 H s
80 -0.997205 5 H s 90 0.997364 6 H s
61 -0.925459 3 H s 111 0.925685 8 H s
62 -0.818986 3 H s 112 0.818893 8 H s
Vector 61 Occ=0.000000D+00 E= 1.352133D+00
MO Center= -3.7D-07, -8.0D-07, 2.4D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.028164 1 C s 39 -3.028147 2 C s
6 2.909596 1 C s 35 2.909595 2 C s
11 -2.357831 1 C px 40 2.357821 2 C px
24 2.043542 1 C dxx 53 2.043543 2 C dxx
27 1.830729 1 C dyy 56 1.830719 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.369195D+00
MO Center= 2.0D-07, -4.4D-08, -1.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.590915 1 C s 39 -8.590920 2 C s
11 4.863233 1 C px 40 4.863237 2 C px
25 1.907575 1 C dxy 54 -1.907572 2 C dxy
24 1.705140 1 C dxx 53 -1.705138 2 C dxx
12 1.651316 1 C py 41 1.651317 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423961D+00
MO Center= 1.1D-05, -2.9D-05, -6.8D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.301531 1 C dyy 56 -1.301468 2 C dyy
61 1.278667 3 H s 111 -1.278749 8 H s
29 -1.085637 1 C dzz 58 1.085577 2 C dzz
12 -1.056468 1 C py 41 -1.056493 2 C py
81 -0.888745 5 H s 91 0.888464 6 H s
Vector 64 Occ=0.000000D+00 E= 1.423969D+00
MO Center= -1.0D-05, 3.0D-05, 6.9D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.712554 1 C dxz 28 -1.715357 1 C dyz
55 -1.712452 2 C dxz 57 1.715281 2 C dyz
71 1.251378 4 H s 101 -1.251264 7 H s
13 -1.116451 1 C pz 42 -1.116479 2 C pz
68 1.051378 3 H pz 118 1.051336 8 H pz
Vector 65 Occ=0.000000D+00 E= 1.466848D+00
MO Center= -1.1D-05, 3.4D-05, 7.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.825891 1 C dxz 55 1.825710 2 C dxz
28 -1.551420 1 C dyz 57 -1.551541 2 C dyz
70 -1.292440 4 H s 100 -1.292020 7 H s
9 1.080189 1 C pz 38 -1.080413 2 C pz
13 1.017922 1 C pz 42 -1.018274 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.466856D+00
MO Center= 1.2D-05, -3.3D-05, -7.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.308867 3 H s 110 -1.309228 8 H s
27 1.296550 1 C dyy 56 1.296518 2 C dyy
66 -1.182454 3 H px 116 1.182582 8 H px
8 1.022478 1 C py 29 -1.026032 1 C dzz
37 -1.022691 2 C py 58 -1.026044 2 C dzz
Vector 67 Occ=0.000000D+00 E= 1.501960D+00
MO Center= -2.6D-06, 5.2D-06, 1.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.819336 3 H s 110 -3.819434 8 H s
12 -2.666317 1 C py 41 -2.666455 2 C py
80 -2.408115 5 H s 90 2.407613 6 H s
25 2.290304 1 C dxy 54 -2.290263 2 C dxy
29 1.904903 1 C dzz 58 -1.904903 2 C dzz
Vector 68 Occ=0.000000D+00 E= 1.501972D+00
MO Center= 1.3D-06, -5.3D-06, -5.9D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.067294 1 C dyz 57 -4.067291 2 C dyz
70 3.595183 4 H s 100 -3.594972 7 H s
80 -3.019082 5 H s 90 3.019456 6 H s
13 -2.816600 1 C pz 42 -2.816746 2 C pz
9 -1.641601 1 C pz 38 -1.641701 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.508395D+00
MO Center= 3.5D-07, -3.2D-07, -8.8D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.617845 1 C s 39 6.617849 2 C s
6 -3.048239 1 C s 35 -3.048241 2 C s
29 -2.749853 1 C dzz 58 -2.749856 2 C dzz
27 -2.724321 1 C dyy 56 -2.724321 2 C dyy
14 -2.708101 1 C s 43 -2.708102 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538328D+00
MO Center= 5.0D-07, -1.1D-06, 4.2D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.042976 1 C s 39 -16.042976 2 C s
6 -6.484451 1 C s 35 6.484452 2 C s
24 -5.032511 1 C dxx 53 5.032510 2 C dxx
27 -4.969669 1 C dyy 29 -4.962459 1 C dzz
56 4.969668 2 C dyy 58 4.962462 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.612074D+00
MO Center= 1.7D-07, 5.8D-07, 8.9D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.296677 1 C dxy 54 3.296684 2 C dxy
60 2.062594 3 H s 110 2.062468 8 H s
26 1.873772 1 C dxz 55 1.873575 2 C dxz
80 -1.881397 5 H s 90 -1.881569 6 H s
67 -1.426102 3 H py 117 1.426010 8 H py
Vector 72 Occ=0.000000D+00 E= 1.612081D+00
MO Center= -2.3D-06, 6.2D-06, -1.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.836425 1 C dxz 55 3.836521 2 C dxz
70 2.277357 4 H s 100 2.277547 7 H s
25 -1.630505 1 C dxy 54 -1.630475 2 C dxy
28 1.461754 1 C dyz 57 1.461643 2 C dyz
13 -1.452011 1 C pz 42 1.452072 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.614859D+00
MO Center= 1.8D-06, -6.5D-06, 1.7D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.468329 1 C s 43 -11.468327 2 C s
6 6.528424 1 C s 35 -6.528424 2 C s
10 -6.127311 1 C s 39 6.127315 2 C s
29 3.754302 1 C dzz 58 -3.754304 2 C dzz
27 3.661666 1 C dyy 56 -3.661634 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674978D+00
MO Center= 3.2D-07, -2.2D-07, 2.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.101863 1 C s 39 6.101858 2 C s
14 3.852894 1 C s 43 3.852898 2 C s
61 -2.441986 3 H s 71 -2.441773 4 H s
81 -2.441853 5 H s 91 -2.441854 6 H s
101 -2.441771 7 H s 111 -2.441988 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533671D+00
MO Center= -2.7D-06, 7.4D-06, -4.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.512197 3 H s 110 2.512151 8 H s
12 -1.512883 1 C py 41 1.512856 2 C py
70 -1.457695 4 H s 100 -1.458072 7 H s
80 -1.054562 5 H s 90 -1.054142 6 H s
59 -0.843749 3 H s 109 -0.843730 8 H s
Vector 76 Occ=0.000000D+00 E= 2.533678D+00
MO Center= 2.7D-06, -8.3D-06, 4.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.292037 5 H s 90 2.292230 6 H s
70 -2.059259 4 H s 100 -2.058994 7 H s
13 1.597531 1 C pz 42 -1.597504 2 C pz
17 -0.797286 1 C pz 46 0.797268 2 C pz
79 -0.769792 5 H s 89 -0.769878 6 H s
Vector 77 Occ=0.000000D+00 E= 2.807902D+00
MO Center= -6.7D-06, 2.0D-05, 4.9D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.326383 4 H s 100 -2.326205 7 H s
80 -1.835885 5 H s 90 1.836264 6 H s
13 -1.199142 1 C pz 42 -1.199312 2 C pz
69 -0.935164 4 H s 99 0.935096 7 H s
9 -0.831693 1 C pz 38 -0.831764 2 C pz
Vector 78 Occ=0.000000D+00 E= 2.807916D+00
MO Center= 6.4D-06, -1.9D-05, -5.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.402330 3 H s 110 -2.402441 8 H s
80 -1.626506 5 H s 90 1.626079 6 H s
12 -1.135134 1 C py 41 -1.135294 2 C py
59 -0.965897 3 H s 109 0.965939 8 H s
62 -0.801727 3 H s 112 0.801781 8 H s
Vector 79 Occ=0.000000D+00 E= 2.874265D+00
MO Center= -3.2D-05, -1.1D-05, -1.0D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.346016 1 C s 43 -6.345957 2 C s
60 3.230076 3 H s 70 3.229157 4 H s
80 3.229342 5 H s 90 -3.229268 6 H s
100 -3.229083 7 H s 110 -3.230001 8 H s
6 -3.151321 1 C s 35 3.151299 2 C s
Vector 80 Occ=0.000000D+00 E= 2.876985D+00
MO Center= 3.3D-05, 8.7D-06, 1.4D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.268712 1 C s 39 2.268770 2 C s
60 -1.799411 3 H s 70 -1.799467 4 H s
80 -1.799448 5 H s 90 -1.799583 6 H s
100 -1.799592 7 H s 110 -1.799555 8 H s
14 -1.418451 1 C s 43 -1.418716 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039559D+00
MO Center= 1.1D-07, -5.0D-10, 6.5D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.070428 1 C s 39 -1.070427 2 C s
7 0.980632 1 C px 36 -0.980632 2 C px
60 0.949486 3 H s 70 0.949924 4 H s
80 0.949764 5 H s 90 0.949764 6 H s
100 0.949925 7 H s 110 0.949485 8 H s
Vector 82 Occ=0.000000D+00 E= 3.232415D+00
MO Center= 9.6D-06, 1.6D-06, -1.1D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.859627 3 H s 110 1.859642 8 H s
12 -1.181944 1 C py 41 1.181959 2 C py
25 0.969487 1 C dxy 54 0.969506 2 C dxy
80 -0.933353 5 H s 90 -0.932992 6 H s
70 -0.926023 4 H s 100 -0.926403 7 H s
Vector 83 Occ=0.000000D+00 E= 3.232428D+00
MO Center= -4.4D-06, -2.8D-06, 1.1D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.612492 4 H s 80 -1.608302 5 H s
90 -1.608511 6 H s 100 1.612271 7 H s
13 -1.248176 1 C pz 42 1.248178 2 C pz
28 1.118787 1 C dyz 57 1.118782 2 C dyz
22 -0.774928 1 C dyz 51 -0.774927 2 C dyz
Vector 84 Occ=0.000000D+00 E= 3.255532D+00
MO Center= -8.2D-06, -4.7D-06, -2.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.357886 1 C dxy 54 -1.357909 2 C dxy
60 1.307386 3 H s 110 -1.307379 8 H s
19 -0.901541 1 C dxy 48 0.901553 2 C dxy
80 -0.760901 5 H s 90 0.760753 6 H s
12 -0.695864 1 C py 41 -0.695858 2 C py
Vector 85 Occ=0.000000D+00 E= 3.255555D+00
MO Center= 3.1D-06, 5.5D-06, 2.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.489333 1 C dyz 57 -1.489350 2 C dyz
70 1.194131 4 H s 100 -1.194069 7 H s
80 -1.070441 5 H s 90 1.070550 6 H s
26 0.841035 1 C dxz 55 -0.841085 2 C dxz
22 -0.830652 1 C dyz 51 0.830661 2 C dyz
Vector 86 Occ=0.000000D+00 E= 3.460483D+00
MO Center= 3.6D-07, -6.0D-08, 2.7D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.389111 1 C dyz 57 -1.389132 2 C dyz
26 -1.203237 1 C dxz 55 1.203204 2 C dxz
20 0.980613 1 C dxz 49 -0.980595 2 C dxz
22 -0.722793 1 C dyz 51 0.722804 2 C dyz
9 0.442738 1 C pz 38 0.442747 2 C pz
Vector 87 Occ=0.000000D+00 E= 3.460493D+00
MO Center= 1.9D-07, -5.2D-07, -2.7D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.977744 1 C dyy 56 -0.977738 2 C dyy
29 -0.844140 1 C dzz 58 0.844130 2 C dzz
21 -0.662553 1 C dyy 50 0.662549 2 C dyy
23 0.495965 1 C dzz 52 -0.495963 2 C dzz
8 -0.425947 1 C py 37 -0.425963 2 C py
Vector 88 Occ=0.000000D+00 E= 3.460985D+00
MO Center= 1.7D-07, -1.9D-08, 3.3D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.354818 1 C s 39 -5.354818 2 C s
11 3.400711 1 C px 40 3.400709 2 C px
7 1.574623 1 C px 36 1.574622 2 C px
24 1.470308 1 C dxx 53 -1.470305 2 C dxx
25 1.367999 1 C dxy 54 -1.368005 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562020D+00
MO Center= -4.3D-06, 1.1D-05, -7.4D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.524135 1 C py 41 -1.523701 2 C py
25 1.049260 1 C dxy 26 -1.053302 1 C dxz
54 1.049605 2 C dxy 55 -1.052307 2 C dxz
27 0.999102 1 C dyy 56 0.999329 2 C dyy
13 -0.845602 1 C pz 42 0.846471 2 C pz
Vector 90 Occ=0.000000D+00 E= 3.562025D+00
MO Center= 4.0D-06, -1.1D-05, 7.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.976907 1 C dxz 55 1.977432 2 C dxz
13 1.608138 1 C pz 42 -1.607684 2 C pz
20 -1.093348 1 C dxz 49 -1.093561 2 C dxz
80 0.883955 5 H s 90 0.883996 6 H s
12 0.797948 1 C py 41 -0.798766 2 C py
Vector 91 Occ=0.000000D+00 E= 3.633738D+00
MO Center= -2.4D-06, -4.4D-06, -1.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.204298 1 C pz 38 -2.204414 2 C pz
70 -1.968366 4 H s 100 -1.967919 7 H s
80 1.751253 5 H s 90 1.751848 6 H s
28 -1.330502 1 C dyz 57 -1.330561 2 C dyz
13 1.177781 1 C pz 42 -1.177856 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.633744D+00
MO Center= 3.2D-06, 4.8D-06, 1.7D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.149336 3 H s 110 -2.149467 8 H s
8 2.086480 1 C py 37 -2.086624 2 C py
25 -1.446619 1 C dxy 54 -1.446719 2 C dxy
80 1.259468 5 H s 90 1.258624 6 H s
12 1.114666 1 C py 41 -1.114760 2 C py
Vector 93 Occ=0.000000D+00 E= 3.644071D+00
MO Center= -4.3D-07, 8.6D-07, 1.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.585925 1 C s 35 3.585925 2 C s
60 -2.594758 3 H s 70 -2.596745 4 H s
80 -2.597387 5 H s 90 -2.597377 6 H s
100 -2.596734 7 H s 110 -2.594779 8 H s
29 2.194858 1 C dzz 58 2.194853 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670342D+00
MO Center= -8.4D-06, 1.2D-05, 3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.053604 3 H s 110 -3.053770 8 H s
8 -2.406349 1 C py 37 -2.406577 2 C py
25 2.038052 1 C dxy 54 -2.038003 2 C dxy
80 -2.023271 5 H s 90 2.022462 6 H s
12 -1.702246 1 C py 41 -1.702541 2 C py
Vector 95 Occ=0.000000D+00 E= 3.670375D+00
MO Center= 8.0D-06, -1.3D-05, -3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.940983 1 C dyz 57 -2.941040 2 C dyz
70 2.931285 4 H s 100 -2.930938 7 H s
9 -2.542129 1 C pz 38 -2.542393 2 C pz
80 -2.358017 5 H s 90 2.358731 6 H s
13 -1.798245 1 C pz 42 -1.798560 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.785370D+00
MO Center= 2.7D-07, -5.4D-07, 1.6D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515244 3 H pz 115 0.515245 8 H pz
84 0.425775 5 H py 94 0.425703 6 H py
74 -0.419115 4 H py 104 -0.419188 7 H py
68 -0.364515 3 H pz 118 -0.364511 8 H pz
87 -0.301073 5 H py 97 -0.301237 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863182D+00
MO Center= -7.0D-08, -1.6D-07, 3.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522300 3 H pz 115 -0.522300 8 H pz
84 0.431613 5 H py 94 -0.431593 6 H py
74 -0.424936 4 H py 104 0.424958 7 H py
68 -0.394896 3 H pz 118 0.394897 8 H pz
87 -0.326380 5 H py 97 0.326301 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981767D+00
MO Center= 4.6D-06, -1.3D-05, 2.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.651555 1 C s 43 -6.651555 2 C s
11 -2.012949 1 C px 40 -2.012956 2 C px
10 -1.641503 1 C s 39 1.641504 2 C s
15 1.497638 1 C px 44 1.497638 2 C px
7 -1.444600 1 C px 36 -1.444616 2 C px
Vector 99 Occ=0.000000D+00 E= 3.986516D+00
MO Center= -3.3D-05, 1.0D-04, -1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.958024 3 H s 110 -0.958241 8 H s
8 0.877423 1 C py 37 -0.877513 2 C py
70 0.794713 4 H s 100 0.794303 7 H s
67 0.633295 3 H py 117 -0.633257 8 H py
25 -0.525938 1 C dxy 54 -0.525982 2 C dxy
Vector 100 Occ=0.000000D+00 E= 3.986526D+00
MO Center= 2.8D-05, -8.7D-05, 1.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.011933 5 H s 90 1.011827 6 H s
9 0.925992 1 C pz 38 -0.926060 2 C pz
70 -0.647013 4 H s 100 -0.647548 7 H s
83 0.579542 5 H px 93 -0.579619 6 H px
88 0.563252 5 H pz 98 -0.563187 6 H pz
Vector 101 Occ=0.000000D+00 E= 4.043037D+00
MO Center= -2.7D-07, 2.5D-06, -1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.668888 3 H px 116 -0.668889 8 H px
12 0.609511 1 C py 41 0.609507 2 C py
63 0.563990 3 H px 113 0.563990 8 H px
60 -0.471086 3 H s 110 0.471089 8 H s
61 -0.430562 3 H s 111 0.430563 8 H s
Vector 102 Occ=0.000000D+00 E= 4.043068D+00
MO Center= 4.8D-07, -2.6D-06, 1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.663956 1 C dxz 49 0.663958 2 C dxz
13 0.643616 1 C pz 42 0.643614 2 C pz
26 0.593678 1 C dxz 55 -0.593681 2 C dxz
76 -0.575894 4 H px 86 0.577088 5 H px
96 0.577145 6 H px 106 -0.575837 7 H px
Vector 103 Occ=0.000000D+00 E= 4.090451D+00
MO Center= 1.3D-06, 9.4D-07, 7.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.512854 1 C py 41 0.512860 2 C py
77 -0.499749 4 H py 87 -0.498659 5 H py
97 -0.498633 6 H py 107 -0.499781 7 H py
74 0.475316 4 H py 84 0.473586 5 H py
94 0.473571 6 H py 104 0.475336 7 H py
Vector 104 Occ=0.000000D+00 E= 4.090454D+00
MO Center= -7.0D-07, -3.5D-07, -8.0D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.711877 1 C dyz 57 -0.711877 2 C dyz
65 0.685021 3 H pz 115 0.685023 8 H pz
68 -0.653060 3 H pz 118 -0.653062 8 H pz
13 0.541776 1 C pz 42 0.541780 2 C pz
20 0.464721 1 C dxz 49 -0.464721 2 C dxz
Vector 105 Occ=0.000000D+00 E= 4.177022D+00
MO Center= 1.5D-06, -2.0D-06, -1.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.008697 1 C pz 42 -1.008714 2 C pz
68 -0.705237 3 H pz 118 0.705245 8 H pz
65 0.689559 3 H pz 115 -0.689565 8 H pz
26 -0.613661 1 C dxz 55 -0.613666 2 C dxz
9 -0.465959 1 C pz 38 0.465964 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.177030D+00
MO Center= 2.0D-06, -1.1D-05, 1.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.954954 1 C py 41 -0.954949 2 C py
77 -0.568554 4 H py 107 0.568550 7 H py
87 -0.542753 5 H py 97 0.542750 6 H py
74 0.516038 4 H py 104 -0.516033 7 H py
84 0.478767 5 H py 94 -0.478756 6 H py
Vector 107 Occ=0.000000D+00 E= 4.177845D+00
MO Center= -3.2D-06, 1.0D-05, 4.1D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.907186 1 C s 39 -0.907186 2 C s
7 -0.724829 1 C px 36 -0.724813 2 C px
24 -0.654037 1 C dxx 53 0.654026 2 C dxx
11 0.513916 1 C px 40 0.513885 2 C px
73 0.475916 4 H px 83 0.476025 5 H px
Vector 108 Occ=0.000000D+00 E= 4.286435D+00
MO Center= -3.0D-07, -4.2D-07, 9.4D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.648104 1 C s 43 1.648102 2 C s
11 -1.035210 1 C px 40 1.035209 2 C px
61 -0.874077 3 H s 71 -0.874204 4 H s
81 -0.874191 5 H s 91 -0.874191 6 H s
101 -0.874204 7 H s 111 -0.874077 8 H s
Vector 109 Occ=0.000000D+00 E= 4.332057D+00
MO Center= 7.2D-08, -3.3D-07, 5.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.656461 1 C s 43 1.656464 2 C s
10 1.027237 1 C s 39 1.027235 2 C s
60 -0.962093 3 H s 70 -0.962017 4 H s
80 -0.962023 5 H s 90 -0.962024 6 H s
100 -0.962016 7 H s 110 -0.962093 8 H s
Vector 110 Occ=0.000000D+00 E= 4.803194D+00
MO Center= 1.2D-07, -2.7D-07, 7.6D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.526204 1 C s 43 -2.526204 2 C s
7 1.553165 1 C px 36 1.553165 2 C px
24 1.178319 1 C dxx 53 -1.178319 2 C dxx
6 1.081425 1 C s 35 -1.081425 2 C s
27 0.701783 1 C dyy 56 -0.701783 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.999566D+00
MO Center= -2.2D-05, 6.8D-05, 1.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.073256 1 C py 37 1.073192 2 C py
60 -1.034316 3 H s 110 1.034270 8 H s
19 -0.788119 1 C dxy 48 0.788025 2 C dxy
80 0.708522 5 H s 90 -0.708687 6 H s
64 0.571173 3 H py 114 0.571114 8 H py
Vector 112 Occ=0.000000D+00 E= 4.999580D+00
MO Center= 2.3D-05, -7.0D-05, -1.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.133824 1 C pz 38 1.133753 2 C pz
22 -1.010988 1 C dyz 51 1.010837 2 C dyz
70 -1.006283 4 H s 100 1.006352 7 H s
80 0.785313 5 H s 90 -0.785163 6 H s
28 -0.593147 1 C dyz 57 0.593159 2 C dyz
Vector 113 Occ=0.000000D+00 E= 5.055111D+00
MO Center= 1.8D-05, -6.4D-05, 1.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.937992 1 C py 37 -0.938074 2 C py
19 -0.849964 1 C dxy 48 -0.850032 2 C dxy
60 -0.525980 3 H s 64 0.526780 3 H py
110 -0.526090 8 H s 114 -0.526832 8 H py
63 -0.513167 3 H px 113 0.513214 8 H px
Vector 114 Occ=0.000000D+00 E= 5.055116D+00
MO Center= -1.8D-05, 6.5D-05, -1.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.033521 1 C dyz 51 -1.033657 2 C dyz
9 0.990217 1 C pz 38 -0.990312 2 C pz
85 0.551457 5 H pz 95 -0.551307 6 H pz
80 0.502083 5 H s 90 0.501865 6 H s
26 0.497052 1 C dxz 55 0.497040 2 C dxz
Vector 115 Occ=0.000000D+00 E= 8.801201D+00
MO Center= 3.8D-06, 1.3D-06, 6.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.039056 1 C s 35 5.039078 2 C s
10 4.726182 1 C s 39 4.726213 2 C s
18 -2.332149 1 C dxx 47 -2.332161 2 C dxx
21 -2.294087 1 C dyy 23 -2.289132 1 C dzz
50 -2.294099 2 C dyy 52 -2.289144 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819429D+00
MO Center= -3.7D-06, -1.3D-06, 1.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.198254 1 C s 39 -6.198230 2 C s
6 4.315524 1 C s 35 -4.315498 2 C s
21 -2.272228 1 C dyy 23 -2.280996 1 C dzz
50 2.272216 2 C dyy 52 2.280984 2 C dzz
18 -2.204968 1 C dxx 47 2.204956 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472918D+01
MO Center= -6.3D-08, -6.1D-08, 4.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509627 1 C s 39 5.509626 2 C s
6 4.488776 1 C s 35 4.488776 2 C s
2 -3.163880 1 C s 31 -3.163879 2 C s
18 -1.954521 1 C dxx 47 -1.954521 2 C dxx
21 -1.902976 1 C dyy 23 -1.896262 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500126D+01
MO Center= 1.7D-07, 1.4D-08, 4.5D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.349631 1 C s 39 -7.349632 2 C s
6 3.485837 1 C s 35 -3.485838 2 C s
2 -3.179384 1 C s 31 3.179385 2 C s
29 -2.236804 1 C dzz 58 2.236804 2 C dzz
27 -2.222129 1 C dyy 56 2.222129 2 C dyy
center of mass
--------------
x = 0.00000011 y = -0.00000013 z = 0.00000009
moments of inertia (a.u.)
------------------
29.264663860081 -20.580628060754 -0.323265620892
-20.580628060754 82.887694977345 -0.109766762856
-0.323265620892 -0.109766762856 89.874414901611
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.000000 -0.000001 -0.000001 0.000002
1 0 1 0 -0.000000 0.000002 0.000002 -0.000004
1 0 0 1 0.000000 -0.000001 -0.000001 0.000002
2 2 0 0 -11.565867 -30.383941 -30.383941 49.202014
2 1 1 0 -0.152490 -6.553374 -6.553374 12.954257
2 1 0 1 -0.002420 -0.102949 -0.102949 0.203479
2 0 2 0 -11.167825 -13.308754 -13.308754 15.449684
2 0 1 1 -0.000827 -0.034960 -0.034960 0.069093
2 0 0 2 -11.116057 -11.083959 -11.083959 11.051861
Line search:
step= 1.00 grad=-3.6D-05 hess= 2.2D-05 energy= -79.803355 mode=downhill
new step= 0.81 predicted energy= -79.803356
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 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 -0.72228025 -0.24524866 -0.00385345
2 C 6.0000 0.72228031 0.24524870 0.00385349
3 H 1.0000 -1.42304874 0.58937896 0.00614096
4 H 1.0000 -0.93407459 -0.86440554 0.86767275
5 H 1.0000 -0.93231865 -0.84186746 -0.89137918
6 H 1.0000 0.93228075 0.84198062 0.89131218
7 H 1.0000 0.93411363 0.86429299 -0.86774303
8 H 1.0000 1.42304809 -0.58938128 -0.00600315
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.3105411659
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000016234 -0.0000028453 0.0000014384
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 59.9
Time prior to 1st pass: 59.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033551431 -1.22D+02 5.51D-06 1.38D-06 64.6
d= 0,ls=0.0,diis 2 -79.8033552539 -1.11D-07 2.42D-06 2.37D-07 69.2
Total DFT energy = -79.803355253894
One electron energy = -189.388758741477
Coulomb energy = 80.322180104437
Exchange-Corr. energy = -13.047317782763
Nuclear repulsion energy = 42.310541165910
Numeric. integr. density = 17.999995708041
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052446D+01
MO Center= -6.6D-05, -2.2D-05, -3.3D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400472 1 C s 30 0.400435 2 C s
2 0.320836 1 C s 31 0.320807 2 C s
10 0.033904 1 C s 39 0.033900 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052409D+01
MO Center= 6.6D-05, 2.2D-05, 3.7D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400496 1 C s 30 -0.400532 2 C s
2 0.320813 1 C s 31 -0.320843 2 C s
10 0.043219 1 C s 39 -0.043222 2 C s
Vector 3 Occ=2.000000D+00 E=-8.495476D-01
MO Center= 1.3D-07, -1.3D-07, 2.5D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337591 1 C s 35 0.337591 2 C s
2 -0.121644 1 C s 31 -0.121644 2 C s
10 0.114822 1 C s 39 0.114822 2 C s
1 -0.079805 1 C s 30 -0.079805 2 C s
59 0.055591 3 H s 69 0.055592 4 H s
Vector 4 Occ=2.000000D+00 E=-7.012311D-01
MO Center= -5.4D-08, -1.3D-07, -1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313335 1 C s 35 -0.313335 2 C s
10 0.122087 1 C s 39 -0.122087 2 C s
2 -0.107106 1 C s 31 0.107106 2 C s
7 -0.078791 1 C px 36 -0.078791 2 C px
60 0.077451 3 H s 70 0.077454 4 H s
Vector 5 Occ=2.000000D+00 E=-5.031559D-01
MO Center= 1.7D-07, 3.4D-06, -4.5D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207474 1 C pz 38 0.207474 2 C pz
5 0.143892 1 C pz 34 0.143892 2 C pz
80 -0.139119 5 H s 90 0.139109 6 H s
70 0.134573 4 H s 100 -0.134584 7 H s
13 0.127349 1 C pz 42 0.127349 2 C pz
Vector 6 Occ=2.000000D+00 E=-5.031541D-01
MO Center= 4.3D-08, -3.0D-06, 4.5D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.196466 1 C py 37 0.196466 2 C py
60 0.158017 3 H s 110 -0.158018 8 H s
4 0.136254 1 C py 33 0.136254 2 C py
12 0.120598 1 C py 41 0.120598 2 C py
59 0.111510 3 H s 109 -0.111510 8 H s
Vector 7 Occ=2.000000D+00 E=-4.279599D-01
MO Center= 7.3D-08, -4.3D-08, 8.9D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265231 1 C px 36 -0.265231 2 C px
3 0.175172 1 C px 32 -0.175172 2 C px
11 0.170301 1 C px 40 -0.170301 2 C px
8 0.090122 1 C py 37 -0.090122 2 C py
60 -0.075479 3 H s 70 -0.075575 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034659D-01
MO Center= 5.1D-06, -1.7D-05, -5.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.203001 1 C pz 38 -0.203000 2 C pz
70 0.176042 4 H s 100 0.176051 7 H s
13 0.149182 1 C pz 42 -0.149182 2 C pz
80 -0.144675 5 H s 90 -0.144657 6 H s
5 0.140828 1 C pz 34 -0.140828 2 C pz
Vector 9 Occ=2.000000D+00 E=-4.034620D-01
MO Center= -5.1D-06, 1.6D-05, 5.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192140 1 C py 37 -0.192140 2 C py
60 0.185180 3 H s 110 0.185175 8 H s
12 0.141210 1 C py 41 -0.141210 2 C py
4 0.133292 1 C py 33 -0.133292 2 C py
59 0.130561 3 H s 109 0.130558 8 H s
Vector 10 Occ=0.000000D+00 E= 1.788725D-03
MO Center= -4.6D-06, -6.2D-06, -1.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730129 1 C s 43 2.730103 2 C s
62 -0.987826 3 H s 72 -0.987291 4 H s
82 -0.987645 5 H s 92 -0.987637 6 H s
102 -0.987287 7 H s 112 -0.987827 8 H s
15 -0.304200 1 C px 44 0.304205 2 C px
Vector 11 Occ=0.000000D+00 E= 2.128180D-02
MO Center= 4.0D-06, -3.2D-06, -1.9D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.431797 1 C s 43 -7.431811 2 C s
62 -1.544629 3 H s 72 -1.542659 4 H s
82 -1.543413 5 H s 92 1.543410 6 H s
102 1.542666 7 H s 112 1.544637 8 H s
15 0.751895 1 C px 44 0.751892 2 C px
Vector 12 Occ=0.000000D+00 E= 2.813285D-02
MO Center= -4.6D-05, 1.2D-04, 1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.494088 3 H s 112 -2.494079 8 H s
82 -2.195441 5 H s 92 2.195440 6 H s
16 -0.719671 1 C py 45 -0.719761 2 C py
17 -0.344572 1 C pz 46 -0.344365 2 C pz
72 -0.299998 4 H s 102 0.299998 7 H s
Vector 13 Occ=0.000000D+00 E= 2.813803D-02
MO Center= 4.1D-05, -1.2D-04, -1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.708065 4 H s 102 -2.708065 7 H s
82 -1.612791 5 H s 92 1.612786 6 H s
62 -1.093898 3 H s 112 1.093903 8 H s
17 -0.760829 1 C pz 46 -0.760922 2 C pz
16 0.327409 1 C py 45 0.327215 2 C py
Vector 14 Occ=0.000000D+00 E= 5.902211D-02
MO Center= 4.2D-05, -1.2D-04, -1.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.392360 4 H s 102 4.392428 7 H s
82 -2.632072 5 H s 92 -2.631578 6 H s
62 -1.759950 3 H s 112 -1.760517 8 H s
17 -1.666250 1 C pz 46 1.666260 2 C pz
16 0.709792 1 C py 45 -0.709770 2 C py
Vector 15 Occ=0.000000D+00 E= 5.902498D-02
MO Center= -3.9D-05, 1.2D-04, 1.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.055141 3 H s 112 4.054896 8 H s
82 -3.551758 5 H s 92 -3.552130 6 H s
16 -1.576092 1 C py 45 1.576105 2 C py
17 -0.746358 1 C pz 46 0.746334 2 C pz
15 0.539141 1 C px 44 -0.539139 2 C px
Vector 16 Occ=0.000000D+00 E= 8.508736D-02
MO Center= 4.5D-07, 5.1D-08, -5.9D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.484426 1 C px 44 -1.484411 2 C px
10 -1.112087 1 C s 39 -1.112081 2 C s
14 -0.663455 1 C s 43 -0.663481 2 C s
16 0.502604 1 C py 45 -0.502597 2 C py
6 0.398169 1 C s 35 0.398168 2 C s
Vector 17 Occ=0.000000D+00 E= 9.429320D-02
MO Center= 3.3D-06, -1.3D-05, -7.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.674683 1 C pz 46 -3.674746 2 C pz
72 -1.940208 4 H s 102 -1.940043 7 H s
82 1.716320 5 H s 92 1.716555 6 H s
71 -0.862718 4 H s 101 -0.862663 7 H s
81 0.763113 5 H s 91 0.763193 6 H s
Vector 18 Occ=0.000000D+00 E= 9.430184D-02
MO Center= -3.5D-06, 1.8D-05, 7.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.479064 1 C py 45 -3.479123 2 C py
62 -2.111146 3 H s 112 -2.111193 8 H s
82 1.249863 5 H s 92 1.249530 6 H s
15 -1.182890 1 C px 44 1.182916 2 C px
61 -0.938619 3 H s 111 -0.938635 8 H s
Vector 19 Occ=0.000000D+00 E= 1.233918D-01
MO Center= 6.2D-07, -1.2D-06, -7.8D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.403772 1 C s 43 -21.403791 2 C s
15 9.255027 1 C px 44 9.255026 2 C px
16 3.142795 1 C py 45 3.142797 2 C py
62 2.281327 3 H s 72 2.282154 4 H s
82 2.281800 5 H s 92 -2.281793 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360113D-01
MO Center= 3.8D-06, -1.7D-06, 1.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.533900 1 C s 43 8.533880 2 C s
62 -2.060924 3 H s 72 -2.060952 4 H s
82 -2.060960 5 H s 92 -2.060967 6 H s
102 -2.060947 7 H s 112 -2.060938 8 H s
10 -1.866148 1 C s 39 -1.866147 2 C s
Vector 21 Occ=0.000000D+00 E= 1.479822D-01
MO Center= -1.5D-05, 4.1D-05, 3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.460793 3 H s 112 -4.461490 8 H s
82 -4.248212 5 H s 92 4.247395 6 H s
16 -2.816709 1 C py 45 -2.817658 2 C py
17 -1.601034 1 C pz 46 -1.599162 2 C pz
15 0.964583 1 C px 44 0.964892 2 C px
Vector 22 Occ=0.000000D+00 E= 1.479832D-01
MO Center= 1.5D-05, -4.0D-05, -3.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.027490 4 H s 102 -5.027435 7 H s
17 -2.977128 1 C pz 46 -2.978145 2 C pz
82 -2.697923 5 H s 92 2.699214 6 H s
62 -2.331124 3 H s 112 2.329767 8 H s
16 1.521054 1 C py 45 1.519281 2 C py
Vector 23 Occ=0.000000D+00 E= 1.538099D-01
MO Center= -5.2D-07, -5.4D-07, 6.6D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.589442 1 C s 43 -31.589439 2 C s
15 5.143360 1 C px 44 5.143360 2 C px
62 -2.481435 3 H s 72 -2.482800 4 H s
82 -2.482130 5 H s 92 2.482130 6 H s
102 2.482796 7 H s 112 2.481436 8 H s
Vector 24 Occ=0.000000D+00 E= 2.090555D-01
MO Center= 1.0D-05, -2.8D-05, -3.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.892710 4 H s 101 -1.893059 7 H s
81 -1.803303 5 H s 91 1.802896 6 H s
13 -1.199477 1 C pz 42 -1.199445 2 C pz
72 -0.948955 4 H s 102 0.949846 7 H s
82 0.904981 5 H s 92 -0.903936 6 H s
Vector 25 Occ=0.000000D+00 E= 2.090608D-01
MO Center= -9.7D-06, 2.6D-05, 3.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.133920 3 H s 111 -2.133889 8 H s
81 -1.144414 5 H s 91 1.145056 6 H s
12 -1.135728 1 C py 41 -1.135700 2 C py
62 -1.070233 3 H s 112 1.070157 8 H s
71 -0.989639 4 H s 101 0.988967 7 H s
Vector 26 Occ=0.000000D+00 E= 2.373220D-01
MO Center= 1.3D-05, -2.5D-05, -3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.038880 4 H s 102 3.039160 7 H s
82 -2.885009 5 H s 92 -2.884680 6 H s
71 -1.898958 4 H s 101 -1.899493 7 H s
13 1.855462 1 C pz 42 -1.855441 2 C pz
81 1.803275 5 H s 91 1.802658 6 H s
Vector 27 Occ=0.000000D+00 E= 2.373235D-01
MO Center= -1.3D-05, 2.6D-05, 3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.420155 3 H s 112 3.420130 8 H s
61 -2.137516 3 H s 111 -2.137460 8 H s
82 -1.843395 5 H s 92 -1.843910 6 H s
12 1.756788 1 C py 41 -1.756764 2 C py
72 -1.576902 4 H s 102 -1.576357 7 H s
Vector 28 Occ=0.000000D+00 E= 2.746537D-01
MO Center= 1.8D-07, -5.5D-07, 4.6D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.317799 1 C s 43 -32.317797 2 C s
10 6.619857 1 C s 39 -6.619855 2 C s
15 6.458038 1 C px 44 6.458037 2 C px
61 -3.321708 3 H s 71 -3.321603 4 H s
81 -3.321665 5 H s 91 3.321664 6 H s
Vector 29 Occ=0.000000D+00 E= 3.116491D-01
MO Center= -4.6D-06, -1.7D-06, -1.1D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.150187 1 C s 43 -9.150088 2 C s
10 7.005329 1 C s 39 -7.005298 2 C s
11 2.809214 1 C px 40 2.809224 2 C px
62 -1.929433 3 H s 72 -1.929197 4 H s
82 -1.929334 5 H s 92 1.929315 6 H s
Vector 30 Occ=0.000000D+00 E= 3.171051D-01
MO Center= 5.1D-06, 3.0D-07, -3.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.561128 1 C s 43 11.561200 2 C s
61 -3.874159 3 H s 71 -3.874374 4 H s
81 -3.874322 5 H s 91 -3.874332 6 H s
101 -3.874384 7 H s 111 -3.874176 8 H s
10 3.357648 1 C s 39 3.357709 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319132D-01
MO Center= 3.5D-07, 3.6D-07, 1.7D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.029899 1 C s 39 6.029900 2 C s
6 -2.678460 1 C s 35 -2.678460 2 C s
14 1.969109 1 C s 43 1.969118 2 C s
29 -1.527264 1 C dzz 58 -1.527265 2 C dzz
27 -1.513229 1 C dyy 56 -1.513228 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.560660D-01
MO Center= -4.0D-06, -1.4D-06, 4.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.898208 5 H s 91 -1.898010 6 H s
71 -1.888309 4 H s 101 1.888500 7 H s
17 1.782825 1 C pz 46 1.782818 2 C pz
82 1.490096 5 H s 92 -1.490264 6 H s
72 -1.482657 4 H s 102 1.482484 7 H s
Vector 33 Occ=0.000000D+00 E= 4.560707D-01
MO Center= 2.4D-06, 3.0D-06, -4.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.185966 3 H s 111 -2.185969 8 H s
62 1.716317 3 H s 112 -1.716314 8 H s
16 -1.688205 1 C py 45 -1.688212 2 C py
71 -1.101832 4 H s 101 1.101502 7 H s
81 -1.084474 5 H s 91 1.084817 6 H s
Vector 34 Occ=0.000000D+00 E= 4.701165D-01
MO Center= 1.8D-05, -5.6D-05, -9.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.957496 1 C py 45 -1.957314 2 C py
12 -1.539828 1 C py 41 1.539840 2 C py
60 0.975658 3 H s 110 0.975544 8 H s
61 -0.937695 3 H s 111 -0.937437 8 H s
62 -0.853447 3 H s 112 -0.853209 8 H s
Vector 35 Occ=0.000000D+00 E= 4.701224D-01
MO Center= -1.6D-05, 5.5D-05, 9.1D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.068322 1 C pz 46 -2.068149 2 C pz
13 -1.626980 1 C pz 42 1.626991 2 C pz
70 0.991421 4 H s 100 0.991513 7 H s
71 -0.952729 4 H s 101 -0.952937 7 H s
72 -0.867189 4 H s 102 -0.867379 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651434D-01
MO Center= 5.9D-07, 1.4D-07, 1.1D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.532583 1 C s 39 -19.532590 2 C s
6 -5.816590 1 C s 35 5.816592 2 C s
24 -3.141386 1 C dxx 53 3.141387 2 C dxx
27 -3.054005 1 C dyy 29 -3.042639 1 C dzz
56 3.054007 2 C dyy 58 3.042641 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.765861D-01
MO Center= -9.8D-06, 2.3D-05, 6.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.421463 1 C py 41 1.421489 2 C py
62 1.378814 3 H s 112 -1.378763 8 H s
60 -1.008349 3 H s 110 1.008377 8 H s
82 -0.917524 5 H s 92 0.917707 6 H s
25 -0.868715 1 C dxy 54 0.868722 2 C dxy
Vector 38 Occ=0.000000D+00 E= 5.765931D-01
MO Center= 8.8D-06, -2.1D-05, -5.8D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.502202 1 C pz 42 1.502231 2 C pz
72 1.326084 4 H s 102 -1.326164 7 H s
82 -1.062643 5 H s 92 1.062490 6 H s
28 -0.994940 1 C dyz 57 0.994921 2 C dyz
70 -0.969691 4 H s 100 0.969636 7 H s
Vector 39 Occ=0.000000D+00 E= 5.903284D-01
MO Center= 2.5D-08, -2.9D-06, -1.3D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.479640 1 C s 39 10.479632 2 C s
6 -3.127177 1 C s 35 -3.127175 2 C s
61 -1.784130 3 H s 71 -1.784436 4 H s
81 -1.784326 5 H s 91 -1.784321 6 H s
101 -1.784435 7 H s 111 -1.784132 8 H s
Vector 40 Occ=0.000000D+00 E= 6.042301D-01
MO Center= -1.9D-06, 8.8D-06, 2.7D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.230895 1 C py 41 2.230980 2 C py
61 -1.862118 3 H s 111 1.862162 8 H s
62 1.728582 3 H s 112 -1.728625 8 H s
81 1.220366 5 H s 91 -1.220205 6 H s
82 -1.133498 5 H s 92 1.133333 6 H s
Vector 41 Occ=0.000000D+00 E= 6.042358D-01
MO Center= 2.1D-06, -9.8D-06, -2.7D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.356259 1 C pz 42 2.356343 2 C pz
71 -1.779185 4 H s 101 1.779108 7 H s
72 1.652272 4 H s 102 -1.652193 7 H s
81 1.444935 5 H s 91 -1.445070 6 H s
82 -1.341415 5 H s 92 1.341554 6 H s
Vector 42 Occ=0.000000D+00 E= 6.231827D-01
MO Center= -4.8D-07, 6.0D-06, -4.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.890317 1 C pz 42 -2.890317 2 C pz
81 2.187144 5 H s 91 2.187039 6 H s
71 -2.059316 4 H s 101 -2.059449 7 H s
82 -1.961739 5 H s 92 -1.961633 6 H s
72 1.847033 4 H s 102 1.847160 7 H s
Vector 43 Occ=0.000000D+00 E= 6.231882D-01
MO Center= 6.4D-07, -6.0D-06, 4.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.737190 1 C py 41 -2.737168 2 C py
61 -2.451715 3 H s 111 -2.451722 8 H s
62 2.199081 3 H s 112 2.199107 8 H s
71 1.336514 4 H s 101 1.336323 7 H s
72 -1.198760 4 H s 102 -1.198555 7 H s
Vector 44 Occ=0.000000D+00 E= 6.295216D-01
MO Center= 3.6D-07, 7.6D-07, 4.6D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.686899 1 C s 39 -6.686896 2 C s
11 4.957502 1 C px 40 4.957494 2 C px
15 -2.842423 1 C px 44 -2.842421 2 C px
14 -2.012393 1 C s 43 2.012392 2 C s
12 1.683235 1 C py 41 1.683262 2 C py
Vector 45 Occ=0.000000D+00 E= 7.261977D-01
MO Center= 2.2D-07, -7.1D-07, 4.4D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.068104 1 C s 43 7.068104 2 C s
61 -3.043307 3 H s 71 -3.043312 4 H s
81 -3.043339 5 H s 91 -3.043337 6 H s
101 -3.043311 7 H s 111 -3.043310 8 H s
10 2.598603 1 C s 39 2.598605 2 C s
Vector 46 Occ=0.000000D+00 E= 7.624893D-01
MO Center= 3.7D-08, 7.2D-08, 1.6D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.478167 1 C s 43 -22.478167 2 C s
10 -8.485055 1 C s 39 8.485055 2 C s
15 4.271969 1 C px 44 4.271969 2 C px
11 -3.330546 1 C px 40 -3.330547 2 C px
61 -1.969843 3 H s 71 -1.969867 4 H s
Vector 47 Occ=0.000000D+00 E= 8.366231D-01
MO Center= 1.9D-05, -5.6D-05, -7.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.737685 1 C pz 42 -1.737702 2 C pz
70 -1.084768 4 H s 100 -1.084768 7 H s
28 -0.777387 1 C dyz 57 -0.777390 2 C dyz
80 0.723842 5 H s 90 0.723843 6 H s
72 0.601968 4 H s 102 0.601985 7 H s
Vector 48 Occ=0.000000D+00 E= 8.366314D-01
MO Center= -1.9D-05, 5.5D-05, 7.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.644312 1 C py 41 -1.644331 2 C py
60 -1.044159 3 H s 110 -1.044160 8 H s
80 0.834638 5 H s 90 0.834636 6 H s
25 -0.630740 1 C dxy 54 -0.630778 2 C dxy
13 0.623529 1 C pz 42 -0.623482 2 C pz
Vector 49 Occ=0.000000D+00 E= 8.842867D-01
MO Center= 3.8D-07, -5.3D-08, 1.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537785 3 H pz 118 0.537785 8 H pz
87 0.444455 5 H py 97 0.444395 6 H py
77 -0.437529 4 H py 107 -0.437590 7 H py
78 -0.274379 4 H pz 108 -0.274330 7 H pz
88 -0.263387 5 H pz 98 -0.263438 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.561908D-01
MO Center= -2.9D-07, -3.0D-07, 1.0D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548952 3 H pz 118 -0.548951 8 H pz
87 0.453636 5 H py 97 -0.453732 6 H py
77 -0.446752 4 H py 107 0.446655 7 H py
78 -0.280038 4 H pz 108 0.280100 7 H pz
88 -0.268915 5 H pz 98 0.268851 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043046D+00
MO Center= 3.5D-06, -1.2D-05, 3.9D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.642040 3 H s 110 1.642026 8 H s
12 -1.437069 1 C py 41 1.437077 2 C py
25 1.407967 1 C dxy 54 1.407945 2 C dxy
70 -1.045904 4 H s 100 -1.045965 7 H s
29 0.834695 1 C dzz 58 0.834717 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.043054D+00
MO Center= -3.6D-06, 1.3D-05, -3.9D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.946450 1 C dyz 57 1.946485 2 C dyz
80 -1.551961 5 H s 90 -1.551988 6 H s
13 -1.517506 1 C pz 42 1.517520 2 C pz
70 1.292280 4 H s 100 1.292234 7 H s
17 0.764896 1 C pz 46 -0.764878 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.123350D+00
MO Center= 4.3D-07, -7.1D-07, 1.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.404054 1 C s 39 -4.404053 2 C s
6 -2.422684 1 C s 35 2.422684 2 C s
29 -1.763895 1 C dzz 58 1.763898 2 C dzz
27 -1.660027 1 C dyy 56 1.660028 2 C dyy
14 1.632450 1 C s 43 -1.632449 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176864D+00
MO Center= 2.6D-08, -9.5D-08, 2.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.014303 1 C s 39 4.014302 2 C s
6 -2.545334 1 C s 35 -2.545332 2 C s
29 -2.304157 1 C dzz 58 -2.304156 2 C dzz
27 -2.090304 1 C dyy 56 -2.090305 2 C dyy
25 1.260262 1 C dxy 54 1.260259 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186514D+00
MO Center= 1.9D-05, -1.7D-05, -4.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.551237 1 C py 41 -3.551332 2 C py
11 -1.210809 1 C px 40 1.210835 2 C px
60 -1.203168 3 H s 110 -1.203038 8 H s
13 1.052062 1 C pz 42 -1.051796 2 C pz
62 1.018409 3 H s 112 1.018267 8 H s
Vector 56 Occ=0.000000D+00 E= 1.186546D+00
MO Center= -1.6D-05, 2.1D-05, 4.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.751960 1 C pz 42 -3.752022 2 C pz
70 -1.203181 4 H s 100 -1.203314 7 H s
72 1.018212 4 H s 102 1.018355 7 H s
12 -1.002380 1 C py 41 1.002117 2 C py
17 -0.965540 1 C pz 46 0.965422 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.195526D+00
MO Center= -5.1D-05, 1.3D-04, -2.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.151837 1 C pz 42 1.150772 2 C pz
12 0.882363 1 C py 41 0.883565 2 C py
86 0.785803 5 H px 96 0.785947 6 H px
81 0.658369 5 H s 91 -0.658262 6 H s
80 0.568834 5 H s 90 -0.568809 6 H s
Vector 58 Occ=0.000000D+00 E= 1.195527D+00
MO Center= 4.9D-05, -1.4D-04, 2.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.092396 1 C py 41 1.091350 2 C py
13 -0.933453 1 C pz 42 -0.934827 2 C pz
76 0.771695 4 H px 106 0.771557 7 H px
71 0.626582 4 H s 101 -0.626794 7 H s
70 0.541250 4 H s 100 -0.541297 7 H s
Vector 59 Occ=0.000000D+00 E= 1.234097D+00
MO Center= -1.5D-05, 4.3D-05, 8.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.231615 1 C dxz 55 -1.231822 2 C dxz
70 1.227348 4 H s 100 -1.227413 7 H s
71 -0.961720 4 H s 101 0.961564 7 H s
28 0.946222 1 C dyz 57 -0.946386 2 C dyz
80 -0.895516 5 H s 90 0.895326 6 H s
Vector 60 Occ=0.000000D+00 E= 1.234103D+00
MO Center= 1.5D-05, -4.2D-05, -8.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.317109 1 C dxy 54 -1.317334 2 C dxy
60 1.225510 3 H s 110 -1.225446 8 H s
61 -0.960210 3 H s 111 0.960367 8 H s
80 -0.900071 5 H s 90 0.900255 6 H s
62 -0.851014 3 H s 112 0.850948 8 H s
Vector 61 Occ=0.000000D+00 E= 1.352435D+00
MO Center= -2.2D-07, -8.0D-07, 9.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -2.996312 1 C s 39 -2.996294 2 C s
6 2.898044 1 C s 35 2.898043 2 C s
11 -2.359974 1 C px 40 2.359963 2 C px
24 2.037279 1 C dxx 53 2.037281 2 C dxx
27 1.822080 1 C dyy 56 1.822069 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.368918D+00
MO Center= 2.8D-07, -8.3D-09, -2.8D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.592658 1 C s 39 -8.592665 2 C s
11 4.860289 1 C px 40 4.860294 2 C px
25 1.907750 1 C dxy 54 -1.907747 2 C dxy
24 1.702726 1 C dxx 53 -1.702723 2 C dxx
12 1.650300 1 C py 41 1.650301 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423645D+00
MO Center= 1.8D-05, -5.0D-05, -5.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.233938 1 C dyy 56 -1.233817 2 C dyy
61 1.207593 3 H s 111 -1.207741 8 H s
81 -1.041202 5 H s 91 1.040969 6 H s
29 -1.029148 1 C dzz 58 1.029041 2 C dzz
12 -0.996520 1 C py 41 -0.996563 2 C py
Vector 64 Occ=0.000000D+00 E= 1.423654D+00
MO Center= -1.7D-05, 5.1D-05, 5.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.631026 1 C dyz 57 1.630877 2 C dyz
26 1.618493 1 C dxz 55 -1.618316 2 C dxz
71 1.298324 4 H s 101 -1.298275 7 H s
13 -1.053399 1 C pz 42 -1.053445 2 C pz
68 0.995066 3 H pz 118 0.994993 8 H pz
Vector 65 Occ=0.000000D+00 E= 1.466629D+00
MO Center= 4.6D-07, -2.2D-06, 8.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.873090 1 C dxz 55 1.873086 2 C dxz
28 -1.580416 1 C dyz 57 -1.580413 2 C dyz
80 1.171270 5 H s 90 1.172002 6 H s
70 -1.161088 4 H s 100 -1.160333 7 H s
9 1.114731 1 C pz 38 -1.114735 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.466637D+00
MO Center= -1.7D-07, 3.0D-06, -8.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.346556 3 H s 110 -1.346549 8 H s
27 1.325669 1 C dyy 56 1.325677 2 C dyy
66 -1.216523 3 H px 116 1.216520 8 H px
8 1.055624 1 C py 37 -1.055629 2 C py
29 -1.049705 1 C dzz 58 -1.049689 2 C dzz
Vector 67 Occ=0.000000D+00 E= 1.502104D+00
MO Center= -4.0D-06, 9.9D-06, 1.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.661876 3 H s 110 -3.662082 8 H s
80 -2.887544 5 H s 90 2.887117 6 H s
12 -2.551284 1 C py 41 -2.551565 2 C py
25 2.197306 1 C dxy 54 -2.197231 2 C dxy
29 1.835642 1 C dzz 58 -1.835647 2 C dzz
Vector 68 Occ=0.000000D+00 E= 1.502116D+00
MO Center= 4.0D-06, -1.1D-05, -1.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.914350 1 C dyz 57 -3.914352 2 C dyz
70 3.781035 4 H s 100 -3.780935 7 H s
13 -2.695922 1 C pz 42 -2.696220 2 C pz
80 -2.560640 5 H s 90 2.561086 6 H s
9 -1.570504 1 C pz 38 -1.570708 2 C pz
Vector 69 Occ=0.000000D+00 E= 1.508005D+00
MO Center= -1.0D-07, 1.3D-06, -1.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.619562 1 C s 39 6.619568 2 C s
6 -3.054015 1 C s 35 -3.054017 2 C s
29 -2.753146 1 C dzz 58 -2.753142 2 C dzz
27 -2.727494 1 C dyy 56 -2.727500 2 C dyy
14 -2.711704 1 C s 43 -2.711704 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538528D+00
MO Center= 3.8D-07, -1.2D-06, 4.3D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.011685 1 C s 39 -16.011684 2 C s
6 -6.462335 1 C s 35 6.462335 2 C s
24 -5.024477 1 C dxx 53 5.024474 2 C dxx
27 -4.957593 1 C dyy 29 -4.949795 1 C dzz
56 4.957592 2 C dyy 58 4.949797 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.612286D+00
MO Center= 7.4D-07, -9.2D-07, 7.5D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.476190 1 C dxy 54 3.476202 2 C dxy
60 2.169009 3 H s 110 2.168935 8 H s
80 -1.705556 5 H s 90 -1.705741 6 H s
67 -1.497112 3 H py 117 1.497056 8 H py
12 -1.447258 1 C py 41 1.447293 2 C py
Vector 72 Occ=0.000000D+00 E= 1.612291D+00
MO Center= -8.3D-07, 1.8D-06, -1.0D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.043167 1 C dxz 55 4.043238 2 C dxz
70 2.237242 4 H s 100 2.237385 7 H s
28 1.541708 1 C dyz 57 1.541630 2 C dyz
13 -1.529118 1 C pz 42 1.529164 2 C pz
80 -1.520232 5 H s 90 -1.519914 6 H s
Vector 73 Occ=0.000000D+00 E= 1.614475D+00
MO Center= -2.5D-07, -1.2D-07, 8.8D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.453309 1 C s 43 -11.453308 2 C s
6 6.534946 1 C s 35 -6.534946 2 C s
10 -6.149291 1 C s 39 6.149294 2 C s
29 3.761595 1 C dzz 58 -3.761598 2 C dzz
27 3.669404 1 C dyy 56 -3.669402 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674641D+00
MO Center= 2.5D-07, -1.1D-07, 4.0D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.106356 1 C s 39 6.106353 2 C s
14 3.848427 1 C s 43 3.848430 2 C s
61 -2.440803 3 H s 71 -2.440595 4 H s
81 -2.440692 5 H s 91 -2.440691 6 H s
101 -2.440594 7 H s 111 -2.440805 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533618D+00
MO Center= -8.2D-06, 2.4D-05, -3.4D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.397789 3 H s 110 2.397642 8 H s
70 -1.872727 4 H s 100 -1.873039 7 H s
12 -1.449366 1 C py 41 1.449268 2 C py
59 -0.805951 3 H s 109 -0.805888 8 H s
67 -0.737674 3 H py 117 0.737657 8 H py
Vector 76 Occ=0.000000D+00 E= 2.533627D+00
MO Center= 8.2D-06, -2.5D-05, 3.4D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.465604 5 H s 90 2.465700 6 H s
70 -1.687536 4 H s 100 -1.687195 7 H s
13 1.529839 1 C pz 42 -1.529737 2 C pz
79 -0.828728 5 H s 89 -0.828770 6 H s
60 -0.778088 3 H s 110 -0.778527 8 H s
Vector 77 Occ=0.000000D+00 E= 2.807107D+00
MO Center= -9.3D-06, 2.7D-05, 4.5D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.378196 4 H s 100 -2.378061 7 H s
80 -1.708519 5 H s 90 1.708927 6 H s
13 -1.174982 1 C pz 42 -1.175211 2 C pz
69 -0.955942 4 H s 99 0.955890 7 H s
9 -0.815527 1 C pz 38 -0.815621 2 C pz
Vector 78 Occ=0.000000D+00 E= 2.807120D+00
MO Center= 8.6D-06, -2.5D-05, -4.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.358903 3 H s 110 -2.359054 8 H s
80 -1.759460 5 H s 90 1.759065 6 H s
12 -1.112105 1 C py 41 -1.112321 2 C py
59 -0.948375 3 H s 109 0.948433 8 H s
62 -0.786631 3 H s 112 0.786705 8 H s
Vector 79 Occ=0.000000D+00 E= 2.874325D+00
MO Center= -4.5D-05, -1.6D-05, 1.7D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341986 1 C s 43 -6.341903 2 C s
60 3.229915 3 H s 70 3.229042 4 H s
80 3.229409 5 H s 90 -3.229304 6 H s
100 -3.228937 7 H s 110 -3.229809 8 H s
6 -3.149303 1 C s 35 3.149272 2 C s
Vector 80 Occ=0.000000D+00 E= 2.875861D+00
MO Center= 4.6D-05, 1.2D-05, 1.6D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.269577 1 C s 39 2.269660 2 C s
60 -1.797865 3 H s 70 -1.797864 4 H s
80 -1.797960 5 H s 90 -1.798148 6 H s
100 -1.798041 7 H s 110 -1.798069 8 H s
14 -1.419758 1 C s 43 -1.420131 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039527D+00
MO Center= 6.0D-08, -6.1D-08, 1.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.065250 1 C s 39 -1.065250 2 C s
7 0.983463 1 C px 36 -0.983463 2 C px
60 0.952652 3 H s 70 0.953126 4 H s
80 0.952825 5 H s 90 0.952825 6 H s
100 0.953126 7 H s 110 0.952652 8 H s
Vector 82 Occ=0.000000D+00 E= 3.231956D+00
MO Center= 5.8D-06, 4.9D-06, -9.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.820548 3 H s 110 1.820473 8 H s
70 -1.235333 4 H s 100 -1.235650 7 H s
12 -1.160272 1 C py 41 1.160209 2 C py
25 0.951902 1 C dxy 54 0.951864 2 C dxy
19 -0.628307 1 C dxy 48 -0.628293 2 C dxy
Vector 83 Occ=0.000000D+00 E= 3.231969D+00
MO Center= -4.9D-06, -8.0D-06, 9.9D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.764261 5 H s 90 1.764384 6 H s
70 -1.388831 4 H s 100 -1.388540 7 H s
13 1.224842 1 C pz 42 -1.224760 2 C pz
28 -1.092015 1 C dyz 57 -1.091990 2 C dyz
22 0.756644 1 C dyz 51 0.756642 2 C dyz
Vector 84 Occ=0.000000D+00 E= 3.255742D+00
MO Center= -9.1D-06, 2.4D-06, -1.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.357658 1 C dxy 54 -1.357625 2 C dxy
60 1.304221 3 H s 110 -1.304186 8 H s
19 -0.903394 1 C dxy 48 0.903377 2 C dxy
70 -0.753091 4 H s 100 0.753216 7 H s
12 -0.695932 1 C py 41 -0.695914 2 C py
Vector 85 Occ=0.000000D+00 E= 3.255763D+00
MO Center= 8.3D-06, 4.5D-07, 1.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.484754 1 C dyz 57 -1.484768 2 C dyz
80 -1.187602 5 H s 90 1.187682 6 H s
70 1.071477 4 H s 100 -1.071408 7 H s
26 0.841385 1 C dxz 55 -0.841358 2 C dxz
22 -0.830930 1 C dyz 51 0.830941 2 C dyz
Vector 86 Occ=0.000000D+00 E= 3.460404D+00
MO Center= 2.8D-07, 1.4D-06, 2.0D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.320708 1 C dyz 57 -1.320594 2 C dyz
26 -1.132401 1 C dxz 55 1.131976 2 C dxz
20 0.923379 1 C dxz 49 -0.923146 2 C dxz
22 -0.688910 1 C dyz 51 0.688785 2 C dyz
9 0.413201 1 C pz 38 0.413313 2 C pz
Vector 87 Occ=0.000000D+00 E= 3.460415D+00
MO Center= -2.0D-07, -2.1D-06, -2.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.922698 1 C dyy 56 -0.922478 2 C dyy
29 -0.804476 1 C dzz 58 0.804338 2 C dzz
21 -0.625070 1 C dyy 50 0.624927 2 C dyy
23 0.472175 1 C dzz 52 -0.472073 2 C dzz
28 -0.423618 1 C dyz 57 0.424028 2 C dyz
Vector 88 Occ=0.000000D+00 E= 3.461080D+00
MO Center= 8.7D-10, 2.6D-08, 1.8D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.358184 1 C s 39 -5.358184 2 C s
11 3.399507 1 C px 40 3.399503 2 C px
7 1.571169 1 C px 36 1.571167 2 C px
24 1.468476 1 C dxx 53 -1.468472 2 C dxx
25 1.367819 1 C dxy 54 -1.367827 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.561968D+00
MO Center= -4.7D-06, 1.3D-05, -4.0D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.398881 1 C py 41 -1.398331 2 C py
26 -1.317922 1 C dxz 55 -1.317003 2 C dxz
13 -1.064244 1 C pz 42 1.065045 2 C pz
25 0.959845 1 C dxy 54 0.960283 2 C dxy
27 0.911891 1 C dyy 56 0.912178 2 C dyy
Vector 90 Occ=0.000000D+00 E= 3.561978D+00
MO Center= 4.6D-06, -1.2D-05, 3.9D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.806305 1 C dxz 55 1.806970 2 C dxz
13 1.475589 1 C pz 42 -1.475014 2 C pz
12 1.005385 1 C py 41 -1.006139 2 C py
20 -1.000025 1 C dxz 49 -1.000295 2 C dxz
80 0.885698 5 H s 90 0.885534 6 H s
Vector 91 Occ=0.000000D+00 E= 3.633178D+00
MO Center= -2.2D-06, -1.3D-05, -1.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.133004 4 H s 100 -2.132819 7 H s
9 2.056372 1 C pz 38 -2.056776 2 C pz
80 1.350200 5 H s 90 1.350975 6 H s
28 -1.248290 1 C dyz 57 -1.248561 2 C dyz
13 1.096723 1 C pz 42 -1.096986 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.633183D+00
MO Center= -4.6D-07, 1.2D-05, 1.3D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -2.012444 3 H s 110 -2.012841 8 H s
8 1.945507 1 C py 37 -1.945934 2 C py
80 1.682110 5 H s 90 1.681466 6 H s
25 -1.355490 1 C dxy 54 -1.355786 2 C dxy
12 1.037403 1 C py 41 -1.037683 2 C py
Vector 93 Occ=0.000000D+00 E= 3.643532D+00
MO Center= -3.9D-07, 1.3D-06, 2.3D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.578510 1 C s 35 3.578510 2 C s
60 -2.590398 3 H s 70 -2.591938 4 H s
80 -2.592528 5 H s 90 -2.592511 6 H s
100 -2.591926 7 H s 110 -2.590426 8 H s
29 2.190990 1 C dzz 58 2.190982 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670117D+00
MO Center= -8.2D-06, 1.2D-05, 3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.050966 3 H s 110 -3.051133 8 H s
8 -2.403485 1 C py 37 -2.403724 2 C py
25 2.037787 1 C dxy 54 -2.037734 2 C dxy
80 -2.043063 5 H s 90 2.042270 6 H s
12 -1.701316 1 C py 41 -1.701626 2 C py
Vector 95 Occ=0.000000D+00 E= 3.670148D+00
MO Center= 1.2D-05, -1.2D-05, -3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.936753 1 C dyz 57 -2.936819 2 C dyz
70 2.941147 4 H s 100 -2.940821 7 H s
9 -2.539127 1 C pz 38 -2.539412 2 C pz
80 -2.343525 5 H s 90 2.344250 6 H s
13 -1.797298 1 C pz 42 -1.797632 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.785542D+00
MO Center= -4.7D-07, -9.3D-07, 3.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515249 3 H pz 115 0.515249 8 H pz
84 0.425787 5 H py 94 0.425715 6 H py
74 -0.419134 4 H py 104 -0.419207 7 H py
68 -0.364558 3 H pz 118 -0.364554 8 H pz
87 -0.301120 5 H py 97 -0.301282 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863095D+00
MO Center= 7.5D-07, 2.8D-08, 2.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522279 3 H pz 115 -0.522280 8 H pz
84 0.431603 5 H py 94 -0.431584 6 H py
74 -0.424924 4 H py 104 0.424946 7 H py
68 -0.394810 3 H pz 118 0.394811 8 H pz
87 -0.326309 5 H py 97 0.326230 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981343D+00
MO Center= 7.8D-06, -2.3D-05, 6.4D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.644904 1 C s 43 -6.644903 2 C s
11 -2.013180 1 C px 40 -2.013192 2 C px
10 -1.638787 1 C s 39 1.638788 2 C s
15 1.495770 1 C px 44 1.495770 2 C px
7 -1.447622 1 C px 36 -1.447650 2 C px
Vector 99 Occ=0.000000D+00 E= 3.985594D+00
MO Center= -3.4D-05, 1.0D-04, -1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.968980 3 H s 110 -0.969142 8 H s
8 0.887160 1 C py 37 -0.887263 2 C py
70 0.764574 4 H s 100 0.764173 7 H s
67 0.642252 3 H py 117 -0.642187 8 H py
25 -0.533399 1 C dxy 54 -0.533416 2 C dxy
Vector 100 Occ=0.000000D+00 E= 3.985602D+00
MO Center= 2.5D-05, -7.7D-05, 1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.000829 5 H s 90 1.000691 6 H s
9 0.936364 1 C pz 38 -0.936424 2 C pz
70 -0.677147 4 H s 100 -0.677664 7 H s
83 0.573921 5 H px 93 -0.574008 6 H px
88 0.559108 5 H pz 98 -0.559036 6 H pz
Vector 101 Occ=0.000000D+00 E= 4.043002D+00
MO Center= 6.6D-06, -1.8D-05, -1.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.665759 3 H px 116 0.665756 8 H px
12 -0.601539 1 C py 41 -0.601520 2 C py
63 -0.561933 3 H px 113 -0.561948 8 H px
60 0.466427 3 H s 110 -0.466387 8 H s
61 0.426243 3 H s 111 -0.426244 8 H s
Vector 102 Occ=0.000000D+00 E= 4.043029D+00
MO Center= -6.1D-06, 1.8D-05, 1.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.664369 1 C dxz 49 0.664378 2 C dxz
13 0.635258 1 C pz 42 0.635241 2 C pz
76 -0.598752 4 H px 106 -0.598701 7 H px
26 0.594251 1 C dxz 55 -0.594253 2 C dxz
73 0.582245 4 H px 103 0.582104 7 H px
Vector 103 Occ=0.000000D+00 E= 4.090132D+00
MO Center= -9.6D-07, 2.5D-06, 7.5D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.526962 4 H py 107 -0.527013 7 H py
74 0.521009 4 H py 104 0.521040 7 H py
12 0.503008 1 C py 41 0.503035 2 C py
87 -0.449302 5 H py 97 -0.449295 6 H py
84 0.407627 5 H py 94 0.407624 6 H py
Vector 104 Occ=0.000000D+00 E= 4.090138D+00
MO Center= 1.0D-07, -2.9D-06, -7.0D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.701170 1 C dyz 57 -0.701171 2 C dyz
65 0.671210 3 H pz 115 0.671222 8 H pz
68 -0.639633 3 H pz 118 -0.639652 8 H pz
13 0.531531 1 C pz 42 0.531559 2 C pz
20 0.451545 1 C dxz 49 -0.451550 2 C dxz
Vector 105 Occ=0.000000D+00 E= 4.176665D+00
MO Center= -2.0D-07, 4.0D-06, -5.5D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.008430 1 C pz 42 -1.008416 2 C pz
68 -0.702845 3 H pz 118 0.702838 8 H pz
65 0.687438 3 H pz 115 -0.687434 8 H pz
26 -0.610474 1 C dxz 55 -0.610471 2 C dxz
9 -0.464958 1 C pz 38 0.464953 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.176671D+00
MO Center= 2.4D-05, -7.2D-05, 2.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.955086 1 C py 41 -0.954960 2 C py
87 -0.579965 5 H py 97 0.579894 6 H py
77 -0.528818 4 H py 84 0.531236 5 H py
94 -0.531146 6 H py 107 0.528749 7 H py
74 0.461636 4 H py 104 -0.461553 7 H py
Vector 107 Occ=0.000000D+00 E= 4.176828D+00
MO Center= -2.2D-05, 6.6D-05, -1.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.919200 1 C s 39 -0.919200 2 C s
7 -0.717890 1 C px 36 -0.717799 2 C px
24 -0.653268 1 C dxx 53 0.653207 2 C dxx
11 0.526470 1 C px 40 0.526274 2 C px
73 0.476387 4 H px 83 0.476471 5 H px
Vector 108 Occ=0.000000D+00 E= 4.285983D+00
MO Center= -1.3D-07, -4.0D-07, 1.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.655066 1 C s 43 1.655066 2 C s
11 -1.034690 1 C px 40 1.034689 2 C px
61 -0.877542 3 H s 71 -0.877643 4 H s
81 -0.877655 5 H s 91 -0.877654 6 H s
101 -0.877643 7 H s 111 -0.877541 8 H s
Vector 109 Occ=0.000000D+00 E= 4.331728D+00
MO Center= 1.7D-07, -3.0D-07, -2.8D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.648905 1 C s 43 1.648907 2 C s
10 1.020705 1 C s 39 1.020704 2 C s
60 -0.957043 3 H s 70 -0.956971 4 H s
80 -0.956976 5 H s 90 -0.956976 6 H s
100 -0.956971 7 H s 110 -0.957043 8 H s
Vector 110 Occ=0.000000D+00 E= 4.801550D+00
MO Center= 2.1D-07, -4.6D-07, 2.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.525532 1 C s 43 -2.525532 2 C s
7 1.551540 1 C px 36 1.551540 2 C px
24 1.175381 1 C dxx 53 -1.175380 2 C dxx
6 1.074863 1 C s 35 -1.074863 2 C s
27 0.698754 1 C dyy 56 -0.698754 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.998787D+00
MO Center= 1.1D-07, 6.1D-06, 1.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.099359 1 C py 37 1.099349 2 C py
60 -1.055980 3 H s 110 1.055976 8 H s
19 -0.806290 1 C dxy 48 0.806280 2 C dxy
64 0.583459 3 H py 114 0.583455 8 H py
80 0.550517 5 H s 90 -0.550708 6 H s
Vector 112 Occ=0.000000D+00 E= 4.998797D+00
MO Center= -1.3D-06, -9.7D-06, -1.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.161013 1 C pz 38 1.160998 2 C pz
22 -1.029869 1 C dyz 51 1.029859 2 C dyz
70 -0.927541 4 H s 100 0.927646 7 H s
80 0.901552 5 H s 90 -0.901435 6 H s
28 -0.604268 1 C dyz 57 0.604272 2 C dyz
Vector 113 Occ=0.000000D+00 E= 5.054143D+00
MO Center= 8.2D-06, -3.6D-05, 1.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.945229 1 C py 37 -0.945269 2 C py
19 -0.858882 1 C dxy 48 -0.858917 2 C dxy
60 -0.530407 3 H s 64 0.532350 3 H py
110 -0.530465 8 H s 114 -0.532377 8 H py
63 -0.518759 3 H px 113 0.518783 8 H px
Vector 114 Occ=0.000000D+00 E= 5.054147D+00
MO Center= -6.8D-06, 3.9D-05, -1.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.045663 1 C dyz 51 -1.045747 2 C dyz
9 0.998000 1 C pz 38 -0.998054 2 C pz
85 0.532505 5 H pz 95 -0.532331 6 H pz
26 0.500565 1 C dxz 55 0.500559 2 C dxz
80 0.484377 5 H s 90 0.484110 6 H s
Vector 115 Occ=0.000000D+00 E= 8.801395D+00
MO Center= -1.3D-05, -4.4D-06, -5.0D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.039273 1 C s 35 5.039197 2 C s
10 4.724140 1 C s 39 4.724031 2 C s
18 -2.332331 1 C dxx 47 -2.332293 2 C dxx
21 -2.294018 1 C dyy 23 -2.289030 1 C dzz
50 -2.293978 2 C dyy 52 -2.288990 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.818782D+00
MO Center= 1.3D-05, 4.4D-06, 8.6D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197230 1 C s 39 -6.197313 2 C s
6 4.314006 1 C s 35 -4.314095 2 C s
21 -2.272201 1 C dyy 23 -2.280983 1 C dzz
50 2.272241 2 C dyy 52 2.281023 2 C dzz
18 -2.204835 1 C dxx 47 2.204876 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472886D+01
MO Center= 5.3D-09, 1.4D-08, 1.3D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.508092 1 C s 39 5.508092 2 C s
6 4.488173 1 C s 35 4.488173 2 C s
2 -3.163903 1 C s 31 -3.163903 2 C s
18 -1.954556 1 C dxx 47 -1.954556 2 C dxx
21 -1.903027 1 C dyy 23 -1.896314 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.499915D+01
MO Center= 5.6D-08, 2.1D-08, 1.8D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348801 1 C s 39 -7.348801 2 C s
6 3.482939 1 C s 35 -3.482939 2 C s
2 -3.179207 1 C s 31 3.179207 2 C s
29 -2.237956 1 C dzz 58 2.237956 2 C dzz
27 -2.223345 1 C dyy 56 2.223345 2 C dyy
center of mass
--------------
x = 0.00000008 y = -0.00000008 z = 0.00000006
moments of inertia (a.u.)
------------------
29.274988823977 -20.606104840825 -0.323764866642
-20.606104840825 82.964823141600 -0.109943010942
-0.323764866642 -0.109943010942 89.960113486120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.000000 -0.000001 -0.000001 0.000002
1 0 1 0 -0.000000 0.000001 0.000001 -0.000003
1 0 0 1 -0.000000 -0.000001 -0.000001 0.000001
2 2 0 0 -11.561879 -30.410264 -30.410264 49.258648
2 1 1 0 -0.150595 -6.561859 -6.561859 12.973122
2 1 0 1 -0.002438 -0.103135 -0.103135 0.203832
2 0 2 0 -11.168838 -13.312867 -13.312867 15.456896
2 0 1 1 -0.000842 -0.035031 -0.035031 0.069220
2 0 0 2 -11.117711 -11.085221 -11.085221 11.052730
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364912 -0.463453 -0.007282 0.000021 -0.000025 0.000008
2 C 1.364912 0.463453 0.007282 -0.000021 0.000025 -0.000008
3 H -2.689172 1.113765 0.011605 -0.000168 0.000033 0.000005
4 H -1.765145 -1.633490 1.639664 -0.000127 -0.000076 0.000043
5 H -1.761827 -1.590899 -1.684462 -0.000137 -0.000077 -0.000055
6 H 1.761755 1.591113 1.684336 0.000136 0.000078 0.000055
7 H 1.765219 1.633277 -1.639797 0.000127 0.000075 -0.000043
8 H 2.689171 -1.113769 -0.011344 0.000168 -0.000033 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 7.14 |
----------------------------------------
| WALL | 0.02 | 7.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -79.80335525 -1.4D-05 0.00044 0.00011 0.00336 0.00632 85.8
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 1.52558 0.00044
2 Stretch 1 3 1.08985 0.00013
3 Stretch 1 4 1.08985 0.00010
4 Stretch 1 5 1.08985 0.00011
5 Stretch 2 6 1.08985 0.00011
6 Stretch 2 7 1.08985 0.00010
7 Stretch 2 8 1.08985 0.00013
8 Bend 1 2 6 111.26049 0.00006
9 Bend 1 2 7 111.26181 0.00006
10 Bend 1 2 8 111.25851 0.00005
11 Bend 2 1 3 111.25855 0.00005
12 Bend 2 1 4 111.26178 0.00006
13 Bend 2 1 5 111.26049 0.00006
14 Bend 3 1 4 107.62474 -0.00006
15 Bend 3 1 5 107.62474 -0.00006
16 Bend 4 1 5 107.62379 -0.00006
17 Bend 6 2 7 107.62385 -0.00006
18 Bend 6 2 8 107.62472 -0.00006
19 Bend 7 2 8 107.62473 -0.00006
20 Torsion 3 1 2 6 59.99290 -0.00000
21 Torsion 3 1 2 7 -60.00755 -0.00000
22 Torsion 3 1 2 8 179.99223 -0.00000
23 Torsion 4 1 2 6 -60.00736 -0.00000
24 Torsion 4 1 2 7 179.99220 -0.00000
25 Torsion 4 1 2 8 59.99197 0.00000
26 Torsion 5 1 2 6 179.99228 -0.00000
27 Torsion 5 1 2 7 59.99184 -0.00000
28 Torsion 5 1 2 8 -60.00839 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 85.9
Time prior to 1st pass: 85.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033588846 -1.22D+02 4.81D-06 1.53D-06 90.5
d= 0,ls=0.0,diis 2 -79.8033590287 -1.44D-07 1.38D-06 5.77D-08 95.2
Total DFT energy = -79.803359028673
One electron energy = -189.417093471401
Coulomb energy = 80.337951422124
Exchange-Corr. energy = -13.048202153928
Nuclear repulsion energy = 42.323985174533
Numeric. integr. density = 17.999992299696
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052417D+01
MO Center= 2.1D-04, 7.2D-05, 1.2D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400394 1 C s 30 0.400511 2 C s
2 0.320777 1 C s 31 0.320871 2 C s
10 0.033894 1 C s 39 0.033906 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052379D+01
MO Center= -2.1D-04, -7.2D-05, -1.1D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400572 1 C s 30 -0.400454 2 C s
2 0.320878 1 C s 31 -0.320784 2 C s
10 0.043209 1 C s 39 -0.043199 2 C s
Vector 3 Occ=2.000000D+00 E=-8.496796D-01
MO Center= -4.9D-08, -2.6D-07, 8.6D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337581 1 C s 35 0.337581 2 C s
2 -0.121652 1 C s 31 -0.121652 2 C s
10 0.114793 1 C s 39 0.114793 2 C s
1 -0.079810 1 C s 30 -0.079810 2 C s
59 0.055595 3 H s 69 0.055589 4 H s
Vector 4 Occ=2.000000D+00 E=-7.011003D-01
MO Center= 8.9D-08, -1.2D-07, 9.0D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313367 1 C s 35 -0.313367 2 C s
10 0.122092 1 C s 39 -0.122092 2 C s
2 -0.107114 1 C s 31 0.107114 2 C s
7 -0.078784 1 C px 36 -0.078783 2 C px
60 0.077458 3 H s 70 0.077447 4 H s
Vector 5 Occ=2.000000D+00 E=-5.032931D-01
MO Center= -1.4D-05, 4.1D-05, 1.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.152480 5 H s 90 -0.152486 6 H s
9 -0.147821 1 C pz 38 -0.147822 2 C pz
8 -0.137630 1 C py 37 -0.137629 2 C py
60 -0.112218 3 H s 110 0.112203 8 H s
79 0.107643 5 H s 89 -0.107647 6 H s
Vector 6 Occ=2.000000D+00 E=-5.032870D-01
MO Center= 1.4D-05, -4.1D-05, -9.2D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.152827 4 H s 100 0.152822 7 H s
9 -0.145603 1 C pz 38 -0.145602 2 C pz
8 0.140213 1 C py 37 0.140214 2 C py
60 0.111276 3 H s 110 -0.111290 8 H s
69 -0.107886 4 H s 99 0.107882 7 H s
Vector 7 Occ=2.000000D+00 E=-4.278064D-01
MO Center= 1.4D-07, -9.2D-08, 5.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265317 1 C px 36 -0.265317 2 C px
3 0.175241 1 C px 32 -0.175242 2 C px
11 0.170334 1 C px 40 -0.170334 2 C px
8 0.089991 1 C py 37 -0.089991 2 C py
60 -0.075618 3 H s 70 -0.075536 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034314D-01
MO Center= -1.3D-05, 3.9D-05, 3.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173587 1 C py 37 -0.173587 2 C py
60 0.167959 3 H s 110 0.167947 8 H s
80 -0.156778 5 H s 90 -0.156793 6 H s
12 0.127569 1 C py 41 -0.127569 2 C py
4 0.120424 1 C py 33 -0.120423 2 C py
Vector 9 Occ=2.000000D+00 E=-4.034270D-01
MO Center= 1.4D-05, -4.0D-05, -3.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.187490 4 H s 100 0.187491 7 H s
9 0.183438 1 C pz 38 -0.183437 2 C pz
13 0.134816 1 C pz 42 -0.134815 2 C pz
69 0.132202 4 H s 99 0.132203 7 H s
5 0.127255 1 C pz 34 -0.127255 2 C pz
Vector 10 Occ=0.000000D+00 E= 1.800634D-03
MO Center= 2.6D-07, -7.9D-07, 1.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730843 1 C s 43 2.730841 2 C s
62 -0.987748 3 H s 72 -0.987889 4 H s
82 -0.987384 5 H s 92 -0.987384 6 H s
102 -0.987888 7 H s 112 -0.987748 8 H s
15 -0.303545 1 C px 44 0.303546 2 C px
Vector 11 Occ=0.000000D+00 E= 2.131246D-02
MO Center= 2.4D-08, -3.4D-07, 1.9D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.441108 1 C s 43 -7.441107 2 C s
62 -1.544633 3 H s 72 -1.544048 4 H s
82 -1.545354 5 H s 92 1.545354 6 H s
102 1.544046 7 H s 112 1.544634 8 H s
15 0.754222 1 C px 44 0.754222 2 C px
Vector 12 Occ=0.000000D+00 E= 2.812945D-02
MO Center= 5.4D-05, -1.6D-04, -2.0D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.665481 4 H s 102 -2.665481 7 H s
62 -1.821278 3 H s 112 1.821282 8 H s
82 -0.843425 5 H s 92 0.843420 6 H s
17 -0.614777 1 C pz 46 -0.614927 2 C pz
16 0.537154 1 C py 45 0.537001 2 C py
Vector 13 Occ=0.000000D+00 E= 2.813622D-02
MO Center= -5.3D-05, 1.6D-04, 2.0D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.590343 5 H s 92 -2.590346 6 H s
62 -2.026362 3 H s 112 2.026357 8 H s
16 0.581452 1 C py 45 0.581593 2 C py
17 0.566239 1 C pz 46 0.566079 2 C pz
72 -0.564953 4 H s 102 0.564961 7 H s
Vector 14 Occ=0.000000D+00 E= 5.903462D-02
MO Center= -3.8D-05, 1.1D-04, 1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.116435 3 H s 112 4.116216 8 H s
82 -3.458649 5 H s 92 -3.459022 6 H s
16 -1.601297 1 C py 45 1.601307 2 C py
17 -0.687925 1 C pz 46 0.687901 2 C pz
72 -0.657748 4 H s 102 -0.657153 7 H s
Vector 15 Occ=0.000000D+00 E= 5.903835D-02
MO Center= 3.8D-05, -1.1D-04, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.372781 4 H s 102 4.372868 7 H s
82 -2.755869 5 H s 92 -2.755399 6 H s
17 -1.691415 1 C pz 46 1.691425 2 C pz
62 -1.617003 3 H s 112 -1.617564 8 H s
16 0.654052 1 C py 45 -0.654031 2 C py
Vector 16 Occ=0.000000D+00 E= 8.509009D-02
MO Center= 4.0D-07, 2.1D-07, -2.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.483697 1 C px 44 -1.483699 2 C px
10 -1.110605 1 C s 39 -1.110605 2 C s
14 -0.656288 1 C s 43 -0.656281 2 C s
16 0.502810 1 C py 45 -0.502810 2 C py
6 0.397973 1 C s 35 0.397972 2 C s
Vector 17 Occ=0.000000D+00 E= 9.428133D-02
MO Center= 9.8D-06, -2.7D-05, 6.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.438286 1 C py 45 -3.438191 2 C py
62 -2.075884 3 H s 112 -2.075805 8 H s
72 1.411459 4 H s 102 1.411754 7 H s
15 -1.163347 1 C px 44 1.163307 2 C px
61 -0.923688 3 H s 111 -0.923662 8 H s
Vector 18 Occ=0.000000D+00 E= 9.428879D-02
MO Center= -9.6D-06, 2.8D-05, -6.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.629725 1 C pz 46 -3.629621 2 C pz
82 2.013302 5 H s 92 2.013428 6 H s
72 -1.582518 4 H s 102 -1.582251 7 H s
81 0.895937 5 H s 91 0.895981 6 H s
71 -0.703913 4 H s 101 -0.703821 7 H s
Vector 19 Occ=0.000000D+00 E= 1.234103D-01
MO Center= -1.7D-07, -1.1D-07, -8.3D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.453087 1 C s 43 -21.453087 2 C s
15 9.264091 1 C px 44 9.264091 2 C px
16 3.145248 1 C py 45 3.145248 2 C py
62 2.282110 3 H s 72 2.281968 4 H s
82 2.281578 5 H s 92 -2.281578 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360227D-01
MO Center= -2.4D-07, -1.9D-06, -2.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.535778 1 C s 43 8.535758 2 C s
62 -2.061201 3 H s 72 -2.061036 4 H s
82 -2.061171 5 H s 92 -2.061165 6 H s
102 -2.061032 7 H s 112 -2.061204 8 H s
10 -1.864106 1 C s 39 -1.864107 2 C s
Vector 21 Occ=0.000000D+00 E= 1.480057D-01
MO Center= 6.5D-06, -2.2D-05, 4.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.904085 3 H s 112 -4.903737 8 H s
72 -3.448378 4 H s 102 3.449463 7 H s
16 -3.128465 1 C py 45 -3.128036 2 C py
82 -1.456446 5 H s 92 1.455019 6 H s
15 1.059678 1 C px 44 1.059516 2 C px
Vector 22 Occ=0.000000D+00 E= 1.480110D-01
MO Center= -7.1D-06, 2.2D-05, -4.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.822848 5 H s 92 -4.823279 6 H s
72 -3.671433 4 H s 102 3.670416 7 H s
17 3.303020 1 C pz 46 3.302574 2 C pz
62 -1.149606 3 H s 112 1.151053 8 H s
81 0.991919 5 H s 91 -0.991979 6 H s
Vector 23 Occ=0.000000D+00 E= 1.538680D-01
MO Center= 7.3D-07, -6.8D-08, -2.5D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.614232 1 C s 43 -31.614234 2 C s
15 5.145889 1 C px 44 5.145888 2 C px
62 -2.485744 3 H s 72 -2.485148 4 H s
82 -2.484124 5 H s 92 2.484122 6 H s
102 2.485148 7 H s 112 2.485747 8 H s
Vector 24 Occ=0.000000D+00 E= 2.091707D-01
MO Center= 1.1D-04, -3.1D-04, -1.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.139460 4 H s 101 -2.139452 7 H s
61 -1.094754 3 H s 111 1.095394 8 H s
72 -1.063102 4 H s 102 1.063077 7 H s
81 -1.043844 5 H s 91 1.043194 6 H s
13 -1.025540 1 C pz 42 -1.025249 2 C pz
Vector 25 Occ=0.000000D+00 E= 2.091794D-01
MO Center= -1.1D-04, 3.1D-04, 1.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.867563 5 H s 91 1.867929 6 H s
61 1.837875 3 H s 111 -1.837496 8 H s
12 -0.970169 1 C py 41 -0.969894 2 C py
82 0.927616 5 H s 92 -0.928548 6 H s
62 -0.913860 3 H s 112 0.912893 8 H s
Vector 26 Occ=0.000000D+00 E= 2.373399D-01
MO Center= -4.6D-06, 1.8D-05, -3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -3.001284 5 H s 92 -3.000994 6 H s
72 2.930155 4 H s 102 2.930462 7 H s
81 1.874973 5 H s 91 1.874428 6 H s
13 1.859423 1 C pz 42 -1.859426 2 C pz
71 -1.830490 4 H s 101 -1.831073 7 H s
Vector 27 Occ=0.000000D+00 E= 2.373444D-01
MO Center= 1.5D-06, -1.8D-05, 3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.424701 3 H s 112 3.424715 8 H s
61 -2.139352 3 H s 111 -2.139366 8 H s
72 -1.773550 4 H s 102 -1.773034 7 H s
12 1.760821 1 C py 41 -1.760821 2 C py
82 -1.650719 5 H s 92 -1.651241 6 H s
Vector 28 Occ=0.000000D+00 E= 2.746351D-01
MO Center= 1.2D-06, -5.0D-07, 1.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.333796 1 C s 43 -32.333807 2 C s
10 6.626964 1 C s 39 -6.626964 2 C s
15 6.466904 1 C px 44 6.466904 2 C px
61 -3.320706 3 H s 71 -3.319897 4 H s
81 -3.320367 5 H s 91 3.320370 6 H s
Vector 29 Occ=0.000000D+00 E= 3.119569D-01
MO Center= -1.9D-07, -1.5D-07, 4.0D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.171224 1 C s 43 -9.171219 2 C s
10 7.024253 1 C s 39 -7.024251 2 C s
11 2.815589 1 C px 40 2.815589 2 C px
62 -1.929425 3 H s 72 -1.929205 4 H s
82 -1.929587 5 H s 92 1.929587 6 H s
Vector 30 Occ=0.000000D+00 E= 3.170944D-01
MO Center= -5.1D-07, -1.5D-06, 2.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.563013 1 C s 43 11.562983 2 C s
61 -3.875726 3 H s 71 -3.875070 4 H s
81 -3.875249 5 H s 91 -3.875243 6 H s
101 -3.875063 7 H s 111 -3.875727 8 H s
10 3.357133 1 C s 39 3.357125 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319693D-01
MO Center= 4.7D-08, 1.4D-07, 1.8D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.036304 1 C s 39 6.036304 2 C s
6 -2.678674 1 C s 35 -2.678673 2 C s
14 1.994399 1 C s 43 1.994406 2 C s
29 -1.527457 1 C dzz 58 -1.527457 2 C dzz
27 -1.513369 1 C dyy 56 -1.513368 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.562517D-01
MO Center= -7.4D-06, 3.0D-05, -3.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.047498 3 H s 111 -2.047635 8 H s
71 -1.687244 4 H s 101 1.687002 7 H s
62 1.611317 3 H s 112 -1.611201 8 H s
16 -1.591143 1 C py 45 -1.591118 2 C py
72 -1.326980 4 H s 102 1.327190 7 H s
Vector 33 Occ=0.000000D+00 E= 4.562614D-01
MO Center= 7.4D-06, -2.8D-05, 3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.156152 5 H s 91 -2.156087 6 H s
82 1.696360 5 H s 92 -1.696413 6 H s
17 1.679420 1 C pz 46 1.679381 2 C pz
71 -1.390450 4 H s 101 1.390745 7 H s
72 -1.094156 4 H s 102 1.093901 7 H s
Vector 34 Occ=0.000000D+00 E= 4.699435D-01
MO Center= 3.4D-05, -9.8D-05, 3.3D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.775895 1 C pz 46 -1.776253 2 C pz
13 -1.398420 1 C pz 42 1.398398 2 C pz
16 1.172661 1 C py 45 -1.172180 2 C py
80 -1.013952 5 H s 90 -1.013991 6 H s
81 0.974561 5 H s 91 0.974649 6 H s
Vector 35 Occ=0.000000D+00 E= 4.699520D-01
MO Center= -3.3D-05, 9.6D-05, -3.4D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.683694 1 C py 45 -1.684022 2 C py
12 -1.325712 1 C py 41 1.325693 2 C py
17 -1.241500 1 C pz 46 1.240999 2 C pz
13 0.977235 1 C pz 42 -0.977264 2 C pz
70 -0.928068 4 H s 100 -0.927907 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651795D-01
MO Center= 1.1D-06, 5.6D-07, 7.6D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.535707 1 C s 39 -19.535716 2 C s
6 -5.818115 1 C s 35 5.818117 2 C s
24 -3.142796 1 C dxx 53 3.142797 2 C dxx
27 -3.054847 1 C dyy 29 -3.043143 1 C dzz
56 3.054848 2 C dyy 58 3.043144 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.766190D-01
MO Center= -1.4D-05, 4.5D-05, -3.9D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.417121 1 C pz 42 1.417070 2 C pz
82 -1.406102 5 H s 92 1.406082 6 H s
80 1.027957 5 H s 90 -1.027975 6 H s
28 -0.922459 1 C dyz 57 0.922515 2 C dyz
72 0.825548 4 H s 102 -0.825737 7 H s
Vector 38 Occ=0.000000D+00 E= 5.766291D-01
MO Center= 1.4D-05, -4.5D-05, 4.1D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.343647 1 C py 41 1.343595 2 C py
62 1.289007 3 H s 112 -1.289100 8 H s
72 -1.147145 4 H s 102 1.147010 7 H s
60 -0.942103 3 H s 110 0.942036 8 H s
70 0.838552 4 H s 100 -0.838646 7 H s
Vector 39 Occ=0.000000D+00 E= 5.903480D-01
MO Center= -1.3D-06, 7.6D-07, 4.9D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.485660 1 C s 39 10.485638 2 C s
6 -3.130029 1 C s 35 -3.130023 2 C s
61 -1.786026 3 H s 71 -1.785833 4 H s
81 -1.785864 5 H s 91 -1.785866 6 H s
101 -1.785829 7 H s 111 -1.786019 8 H s
Vector 40 Occ=0.000000D+00 E= 6.043358D-01
MO Center= -1.7D-06, 7.1D-06, -2.9D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.376581 1 C pz 42 2.376531 2 C pz
81 1.743509 5 H s 91 -1.743584 6 H s
82 -1.612810 5 H s 92 1.612892 6 H s
71 -1.501735 4 H s 101 1.501616 7 H s
72 1.389924 4 H s 102 -1.389794 7 H s
Vector 41 Occ=0.000000D+00 E= 6.043448D-01
MO Center= 5.1D-06, -8.6D-06, 2.7D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.250399 1 C py 41 2.250357 2 C py
61 -1.873271 3 H s 111 1.873257 8 H s
62 1.733592 3 H s 112 -1.733572 8 H s
71 1.145362 4 H s 101 -1.145525 7 H s
72 -1.059303 4 H s 102 1.059478 7 H s
Vector 42 Occ=0.000000D+00 E= 6.233524D-01
MO Center= 6.1D-06, -2.0D-05, -4.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.807831 1 C pz 42 -2.807847 2 C pz
71 -2.353203 4 H s 101 -2.353268 7 H s
72 2.110549 4 H s 102 2.110606 7 H s
81 1.784480 5 H s 91 1.784322 6 H s
82 -1.601093 5 H s 92 -1.600941 6 H s
Vector 43 Occ=0.000000D+00 E= 6.233620D-01
MO Center= -9.3D-06, 1.8D-05, 4.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.657710 1 C py 41 -2.657706 2 C py
61 -2.388826 3 H s 111 -2.388766 8 H s
62 2.143040 3 H s 112 2.142998 8 H s
81 1.686761 5 H s 91 1.686922 6 H s
82 -1.512849 5 H s 92 -1.512996 6 H s
Vector 44 Occ=0.000000D+00 E= 6.298958D-01
MO Center= -2.6D-07, 4.3D-07, 2.4D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.732611 1 C s 39 -6.732612 2 C s
11 4.964278 1 C px 40 4.964269 2 C px
15 -2.843293 1 C px 44 -2.843290 2 C px
14 -2.032553 1 C s 43 2.032553 2 C s
12 1.685687 1 C py 41 1.685712 2 C py
Vector 45 Occ=0.000000D+00 E= 7.263404D-01
MO Center= 2.0D-06, -7.8D-08, 1.5D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.068027 1 C s 43 7.068082 2 C s
61 -3.043876 3 H s 71 -3.043150 4 H s
81 -3.043472 5 H s 91 -3.043474 6 H s
101 -3.043151 7 H s 111 -3.043883 8 H s
10 2.597324 1 C s 39 2.597293 2 C s
Vector 46 Occ=0.000000D+00 E= 7.623167D-01
MO Center= -2.0D-06, -5.3D-07, 9.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.503032 1 C s 43 -22.503015 2 C s
10 -8.468831 1 C s 39 8.468839 2 C s
15 4.277541 1 C px 44 4.277542 2 C px
11 -3.325492 1 C px 40 -3.325491 2 C px
61 -1.971300 3 H s 71 -1.970960 4 H s
Vector 47 Occ=0.000000D+00 E= 8.370344D-01
MO Center= 3.0D-05, -8.7D-05, 2.3D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.397975 1 C py 41 -1.397950 2 C py
13 -1.105123 1 C pz 42 1.105162 2 C pz
70 1.019965 4 H s 100 1.019963 7 H s
60 -0.875487 3 H s 110 -0.875488 8 H s
72 -0.565295 4 H s 102 -0.565260 7 H s
Vector 48 Occ=0.000000D+00 E= 8.370528D-01
MO Center= -2.9D-05, 8.7D-05, -2.3D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.474175 1 C pz 42 -1.474145 2 C pz
80 1.094181 5 H s 90 1.094179 6 H s
12 1.043936 1 C py 41 -1.043975 2 C py
60 -0.672391 3 H s 110 -0.672392 8 H s
28 -0.642082 1 C dyz 57 -0.642084 2 C dyz
Vector 49 Occ=0.000000D+00 E= 8.840758D-01
MO Center= 1.5D-06, 2.2D-07, 8.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537661 3 H pz 118 0.537662 8 H pz
87 0.444414 5 H py 97 0.444356 6 H py
77 -0.437466 4 H py 107 -0.437527 7 H py
78 -0.274333 4 H pz 108 -0.274286 7 H pz
88 -0.263348 5 H pz 98 -0.263398 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.563015D-01
MO Center= -1.3D-06, -7.2D-07, 6.6D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548949 3 H pz 118 -0.548948 8 H pz
87 0.453617 5 H py 97 -0.453710 6 H py
77 -0.446755 4 H py 107 0.446659 7 H py
78 -0.280077 4 H pz 108 0.280138 7 H pz
88 -0.268911 5 H pz 98 0.268847 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043150D+00
MO Center= 1.1D-05, -2.9D-05, -2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.791906 1 C dyz 57 1.791847 2 C dyz
70 1.661842 4 H s 100 1.661839 7 H s
13 -1.382733 1 C pz 42 1.382702 2 C pz
80 -0.937875 5 H s 90 -0.937937 6 H s
60 -0.724197 3 H s 110 -0.724127 8 H s
Vector 52 Occ=0.000000D+00 E= 1.043164D+00
MO Center= -1.0D-05, 3.0D-05, 2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.500957 3 H s 110 1.500989 8 H s
80 -1.377531 5 H s 90 -1.377489 6 H s
12 -1.308181 1 C py 41 1.308147 2 C py
25 1.278613 1 C dxy 54 1.278692 2 C dxy
28 0.830192 1 C dyz 57 0.830336 2 C dyz
Vector 53 Occ=0.000000D+00 E= 1.123590D+00
MO Center= 5.9D-07, -6.5D-07, 3.1D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.446368 1 C s 39 -4.446366 2 C s
6 -2.431172 1 C s 35 2.431171 2 C s
29 -1.769617 1 C dzz 58 1.769618 2 C dzz
27 -1.665413 1 C dyy 56 1.665413 2 C dyy
14 1.611711 1 C s 43 -1.611711 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176938D+00
MO Center= 8.1D-08, -1.7D-07, 1.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.016280 1 C s 39 4.016277 2 C s
6 -2.543199 1 C s 35 -2.543196 2 C s
29 -2.302720 1 C dzz 58 -2.302717 2 C dzz
27 -2.088547 1 C dyy 56 -2.088547 2 C dyy
25 1.261811 1 C dxy 54 1.261808 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186671D+00
MO Center= 9.7D-06, -3.6D-05, 3.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.543293 1 C pz 42 -3.543180 2 C pz
12 1.519311 1 C py 41 -1.519542 2 C py
80 1.234334 5 H s 90 1.234291 6 H s
82 -1.049263 5 H s 92 -1.049217 6 H s
17 -0.910984 1 C pz 46 0.911163 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.186702D+00
MO Center= -2.0D-06, 4.4D-05, -3.0D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.357628 1 C py 41 -3.357559 2 C py
13 -1.610607 1 C pz 42 1.610830 2 C pz
11 -1.132002 1 C px 40 1.131976 2 C px
60 -1.121989 3 H s 110 -1.122224 8 H s
70 1.015960 4 H s 100 1.015663 7 H s
Vector 57 Occ=0.000000D+00 E= 1.195906D+00
MO Center= 3.4D-05, -8.8D-05, -1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.391011 1 C pz 42 1.391613 2 C pz
76 -0.739865 4 H px 106 -0.739715 7 H px
71 -0.655191 4 H s 101 0.655100 7 H s
70 -0.577176 4 H s 100 0.577165 7 H s
12 -0.509524 1 C py 41 -0.508095 2 C py
Vector 58 Occ=0.000000D+00 E= 1.195918D+00
MO Center= -4.1D-05, 7.9D-05, 1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.316450 1 C py 41 1.316910 2 C py
86 0.678850 5 H px 96 0.678943 6 H px
61 -0.623033 3 H s 111 0.623212 8 H s
67 -0.560796 3 H py 117 -0.560801 8 H py
66 -0.553426 3 H px 116 -0.553425 8 H px
Vector 59 Occ=0.000000D+00 E= 1.234408D+00
MO Center= -2.8D-05, 8.3D-05, 1.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.251249 4 H s 100 -1.251205 7 H s
26 0.985274 1 C dxz 55 -0.985744 2 C dxz
71 -0.985152 4 H s 101 0.985249 7 H s
25 -0.878557 1 C dxy 54 0.877934 2 C dxy
72 -0.870768 4 H s 102 0.870727 7 H s
Vector 60 Occ=0.000000D+00 E= 1.234422D+00
MO Center= 2.8D-05, -8.3D-05, -1.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.184097 5 H s 90 -1.184185 6 H s
25 -1.052299 1 C dxy 54 1.052819 2 C dxy
60 -0.983408 3 H s 110 0.983250 8 H s
81 -0.932288 5 H s 91 0.932075 6 H s
26 -0.822595 1 C dxz 55 0.822036 2 C dxz
Vector 61 Occ=0.000000D+00 E= 1.352060D+00
MO Center= -1.5D-07, -9.3D-07, 1.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.038943 1 C s 39 -3.038934 2 C s
6 2.913219 1 C s 35 2.913217 2 C s
11 -2.357409 1 C px 40 2.357403 2 C px
24 2.044364 1 C dxx 53 2.044364 2 C dxx
27 1.833800 1 C dyy 56 1.833792 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.369225D+00
MO Center= 8.9D-08, -1.2D-07, 2.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.590452 1 C s 39 -8.590455 2 C s
11 4.862980 1 C px 40 4.862982 2 C px
25 1.907157 1 C dxy 54 -1.907155 2 C dxy
24 1.705282 1 C dxx 53 -1.705281 2 C dxx
12 1.650887 1 C py 41 1.650888 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423985D+00
MO Center= 2.4D-05, -6.9D-05, 9.8D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.328584 1 C dxz 55 -1.328869 2 C dxz
81 -1.287655 5 H s 91 1.287585 6 H s
28 -1.276133 1 C dyz 57 1.276422 2 C dyz
77 0.930296 4 H py 107 0.930146 7 H py
27 0.888087 1 C dyy 56 -0.887844 2 C dyy
Vector 64 Occ=0.000000D+00 E= 1.423998D+00
MO Center= -2.3D-05, 6.9D-05, -9.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.239729 4 H s 101 -1.239853 7 H s
28 -1.190449 1 C dyz 57 1.190143 2 C dyz
26 1.147919 1 C dxz 55 -1.147590 2 C dxz
27 -0.988975 1 C dyy 56 0.989195 2 C dyy
61 -0.990386 3 H s 111 0.990139 8 H s
Vector 65 Occ=0.000000D+00 E= 1.466824D+00
MO Center= -2.3D-05, 7.4D-05, 1.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.415238 1 C dxz 55 1.414760 2 C dxz
70 -1.322208 4 H s 100 -1.322500 7 H s
28 -1.233428 1 C dyz 57 -1.233753 2 C dyz
71 -0.922211 4 H s 101 -0.922343 7 H s
72 0.912285 4 H s 102 0.912377 7 H s
Vector 66 Occ=0.000000D+00 E= 1.466836D+00
MO Center= 2.7D-05, -7.2D-05, -1.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.274286 5 H s 90 1.273810 6 H s
26 1.239786 1 C dxz 55 1.240317 2 C dxz
27 1.017082 1 C dyy 56 1.016993 2 C dyy
60 -1.015598 3 H s 110 -1.016578 8 H s
28 -0.992846 1 C dyz 57 -0.992486 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.501899D+00
MO Center= -6.8D-06, 1.5D-05, -1.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.862090 5 H s 90 3.862072 6 H s
28 3.528546 1 C dyz 57 -3.528521 2 C dyz
13 -2.499059 1 C pz 42 -2.498630 2 C pz
70 1.956167 4 H s 100 -1.955650 7 H s
60 1.904880 3 H s 110 -1.905437 8 H s
Vector 68 Occ=0.000000D+00 E= 1.501918D+00
MO Center= 3.6D-06, -1.7D-05, 1.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.359616 3 H s 110 -3.359294 8 H s
70 -3.329138 4 H s 100 3.329461 7 H s
12 -2.368728 1 C py 41 -2.368317 2 C py
28 -2.092770 1 C dyz 57 2.092794 2 C dyz
25 2.017726 1 C dxy 54 -2.017826 2 C dxy
Vector 69 Occ=0.000000D+00 E= 1.508500D+00
MO Center= -8.1D-07, 1.0D-06, -9.2D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.617177 1 C s 39 6.617159 2 C s
6 -3.047508 1 C s 35 -3.047499 2 C s
29 -2.750097 1 C dzz 58 -2.750084 2 C dzz
27 -2.723989 1 C dyy 56 -2.723989 2 C dyy
14 -2.708399 1 C s 43 -2.708401 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538315D+00
MO Center= 1.2D-06, -5.2D-07, 3.6D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.041719 1 C s 39 -16.041727 2 C s
6 -6.483461 1 C s 35 6.483462 2 C s
24 -5.031651 1 C dxx 53 5.031653 2 C dxx
27 -4.969323 1 C dyy 29 -4.961968 1 C dzz
56 4.969324 2 C dyy 58 4.961972 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.611887D+00
MO Center= 4.9D-07, -2.8D-06, -1.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.187726 1 C dxz 55 4.187684 2 C dxz
80 -2.165575 5 H s 90 -2.165320 6 H s
70 1.707057 4 H s 100 1.707420 7 H s
28 1.607827 1 C dyz 57 1.607885 2 C dyz
13 -1.587746 1 C pz 42 1.587717 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.611888D+00
MO Center= -1.8D-06, 5.1D-06, 6.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.611013 1 C dxy 54 3.611008 2 C dxy
60 2.236194 3 H s 110 2.236204 8 H s
67 -1.540608 3 H py 117 1.540625 8 H py
70 -1.515579 4 H s 100 -1.515392 7 H s
12 -1.503833 1 C py 41 1.503827 2 C py
Vector 73 Occ=0.000000D+00 E= 1.614822D+00
MO Center= 3.0D-06, -1.6D-06, 1.7D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.469409 1 C s 43 -11.469419 2 C s
6 6.526620 1 C s 35 -6.526622 2 C s
10 -6.129758 1 C s 39 6.129742 2 C s
29 3.753942 1 C dzz 58 -3.753945 2 C dzz
27 3.661413 1 C dyy 56 -3.661402 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674956D+00
MO Center= -2.6D-06, -1.2D-06, 1.8D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.099606 1 C s 39 6.099612 2 C s
14 3.852889 1 C s 43 3.852858 2 C s
61 -2.442162 3 H s 71 -2.441391 4 H s
81 -2.441889 5 H s 91 -2.441884 6 H s
101 -2.441385 7 H s 111 -2.442160 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533782D+00
MO Center= -3.8D-07, 1.1D-07, -4.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.523348 3 H s 110 2.523344 8 H s
12 -1.517774 1 C py 41 1.517778 2 C py
70 -1.265962 4 H s 100 -1.266354 7 H s
80 -1.256806 5 H s 90 -1.256414 6 H s
59 -0.847465 3 H s 109 -0.847465 8 H s
Vector 76 Occ=0.000000D+00 E= 2.533806D+00
MO Center= -1.4D-07, -1.3D-06, 4.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.182331 4 H s 80 -2.187874 5 H s
90 -2.188100 6 H s 100 2.182104 7 H s
13 -1.602883 1 C pz 42 1.602888 2 C pz
17 0.799408 1 C pz 46 -0.799410 2 C pz
69 -0.732998 4 H s 79 0.734796 5 H s
Vector 77 Occ=0.000000D+00 E= 2.808166D+00
MO Center= -1.5D-05, 4.5D-05, -3.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.172110 3 H s 110 -2.171837 8 H s
70 -2.072897 4 H s 100 2.073211 7 H s
12 -1.036480 1 C py 41 -1.036146 2 C py
59 -0.872995 3 H s 109 0.872890 8 H s
69 0.833421 4 H s 99 -0.833542 7 H s
Vector 78 Occ=0.000000D+00 E= 2.808185D+00
MO Center= 1.5D-05, -4.2D-05, 3.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.449908 5 H s 90 -2.449937 6 H s
70 -1.311028 4 H s 100 1.310545 7 H s
60 -1.141853 3 H s 110 1.142350 8 H s
13 1.093734 1 C pz 42 1.093382 2 C pz
79 -0.984983 5 H s 89 0.984995 6 H s
Vector 79 Occ=0.000000D+00 E= 2.874291D+00
MO Center= -4.0D-05, -1.4D-05, -3.1D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.346535 1 C s 43 -6.346461 2 C s
60 3.227620 3 H s 70 3.228523 4 H s
80 3.229260 5 H s 90 -3.229164 6 H s
100 -3.228429 7 H s 110 -3.227525 8 H s
6 -3.149017 1 C s 35 3.148988 2 C s
Vector 80 Occ=0.000000D+00 E= 2.877291D+00
MO Center= 4.2D-05, 9.9D-06, 4.3D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.267047 1 C s 39 2.267122 2 C s
60 -1.797744 3 H s 70 -1.798122 4 H s
80 -1.798071 5 H s 90 -1.798232 6 H s
100 -1.798281 7 H s 110 -1.797931 8 H s
14 -1.418285 1 C s 43 -1.418618 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039663D+00
MO Center= 2.0D-07, -1.2D-07, 8.1D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.073710 1 C s 39 -1.073711 2 C s
7 0.980536 1 C px 36 -0.980537 2 C px
60 0.952302 3 H s 70 0.952138 4 H s
80 0.951622 5 H s 90 0.951622 6 H s
100 0.952139 7 H s 110 0.952303 8 H s
Vector 82 Occ=0.000000D+00 E= 3.232335D+00
MO Center= -1.2D-06, 7.0D-06, 8.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.834634 4 H s 100 1.834567 7 H s
80 -1.174136 5 H s 90 -1.174459 6 H s
13 -1.160726 1 C pz 42 1.160869 2 C pz
28 1.050310 1 C dyz 57 1.050343 2 C dyz
22 -0.728119 1 C dyz 51 -0.728121 2 C dyz
Vector 83 Occ=0.000000D+00 E= 3.232377D+00
MO Center= 1.1D-05, -5.6D-06, -7.6D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.737298 3 H s 110 1.737458 8 H s
80 -1.440886 5 H s 90 -1.440629 6 H s
12 -1.098359 1 C py 41 1.098504 2 C py
25 0.902916 1 C dxy 54 0.903030 2 C dxy
19 -0.596841 1 C dxy 48 -0.596897 2 C dxy
Vector 84 Occ=0.000000D+00 E= 3.255525D+00
MO Center= -1.2D-05, 1.8D-05, -3.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.219937 4 H s 100 -1.219990 7 H s
25 -1.077622 1 C dxy 54 1.077426 2 C dxy
60 -1.029309 3 H s 110 1.029187 8 H s
28 0.940463 1 C dyz 57 -0.940505 2 C dyz
19 0.716714 1 C dxy 48 -0.716607 2 C dxy
Vector 85 Occ=0.000000D+00 E= 3.255532D+00
MO Center= 1.7D-06, -1.9D-05, 3.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.298294 5 H s 90 -1.298260 6 H s
28 -1.161531 1 C dyz 57 1.161503 2 C dyz
25 -0.837727 1 C dxy 54 0.837964 2 C dxy
60 -0.815420 3 H s 110 0.815537 8 H s
26 -0.672684 1 C dxz 55 0.672419 2 C dxz
Vector 86 Occ=0.000000D+00 E= 3.460537D+00
MO Center= -1.5D-06, 7.4D-07, -1.9D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.900033 1 C dyy 56 -0.900284 2 C dyy
29 -0.774560 1 C dzz 58 0.774704 2 C dzz
21 -0.611182 1 C dyy 50 0.611344 2 C dyy
28 0.561563 1 C dyz 57 -0.561190 2 C dyz
23 0.456222 1 C dzz 52 -0.456340 2 C dzz
Vector 87 Occ=0.000000D+00 E= 3.460555D+00
MO Center= 1.1D-06, -2.7D-06, 2.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.264737 1 C dyz 57 -1.264918 2 C dyz
26 -1.115464 1 C dxz 55 1.115909 2 C dxz
20 0.909160 1 C dxz 49 -0.909406 2 C dxz
22 -0.656704 1 C dyz 51 0.656879 2 C dyz
9 0.413262 1 C pz 38 0.413146 2 C pz
Vector 88 Occ=0.000000D+00 E= 3.460943D+00
MO Center= -4.0D-07, 8.6D-07, -1.6D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.341834 1 C s 39 -5.341835 2 C s
11 3.391573 1 C px 40 3.391554 2 C px
7 1.567431 1 C px 36 1.567424 2 C px
24 1.470307 1 C dxx 53 -1.470290 2 C dxx
25 1.364720 1 C dxy 54 -1.364756 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562111D+00
MO Center= -3.8D-06, 1.3D-05, 4.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.584987 1 C dxz 55 1.584207 2 C dxz
13 1.277518 1 C pz 42 -1.278203 2 C pz
12 -1.223719 1 C py 41 1.223078 2 C py
20 -0.877656 1 C dxz 49 -0.877347 2 C dxz
70 -0.853109 4 H s 100 -0.853470 7 H s
Vector 90 Occ=0.000000D+00 E= 3.562138D+00
MO Center= 4.8D-06, -1.3D-05, -2.1D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.583728 1 C dxz 55 1.584503 2 C dxz
13 1.290297 1 C pz 42 -1.289623 2 C pz
12 1.207383 1 C py 41 -1.208027 2 C py
20 -0.875633 1 C dxz 49 -0.875946 2 C dxz
80 0.850851 5 H s 90 0.850474 6 H s
Vector 91 Occ=0.000000D+00 E= 3.633786D+00
MO Center= 9.9D-06, -1.4D-05, 3.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.020534 4 H s 100 2.020925 7 H s
60 -1.672674 3 H s 110 -1.672048 8 H s
8 1.652727 1 C py 37 -1.652071 2 C py
9 -1.374464 1 C pz 38 1.375376 2 C pz
25 -1.137114 1 C dxy 54 -1.136663 2 C dxy
Vector 92 Occ=0.000000D+00 E= 3.633807D+00
MO Center= -2.9D-06, 1.6D-05, -3.2D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.134011 5 H s 90 2.133860 6 H s
9 1.741680 1 C pz 38 -1.740966 2 C pz
60 -1.355362 3 H s 110 -1.356188 8 H s
8 1.299149 1 C py 37 -1.300022 2 C py
28 -1.033933 1 C dyz 57 -1.033378 2 C dyz
Vector 93 Occ=0.000000D+00 E= 3.644089D+00
MO Center= -3.3D-07, 1.3D-06, -3.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.586273 1 C s 35 3.586270 2 C s
60 -2.601916 3 H s 70 -2.592645 4 H s
80 -2.596216 5 H s 90 -2.596196 6 H s
100 -2.592626 7 H s 110 -2.601950 8 H s
29 2.194052 1 C dzz 58 2.194039 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670307D+00
MO Center= -3.4D-06, 5.4D-06, -4.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.974159 1 C dyz 57 -2.974118 2 C dyz
80 -2.789869 5 H s 90 2.790340 6 H s
9 -2.587516 1 C pz 38 -2.587440 2 C pz
70 2.578110 4 H s 100 -2.577503 7 H s
13 -1.830462 1 C pz 42 -1.830369 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.670355D+00
MO Center= -3.5D-06, -9.1D-06, 4.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.099555 3 H s 110 -3.099430 8 H s
8 -2.450587 1 C py 37 -2.450507 2 C py
25 2.071080 1 C dxy 54 -2.071050 2 C dxy
12 -1.733543 1 C py 41 -1.733461 2 C py
70 -1.733017 4 H s 100 1.733923 7 H s
Vector 96 Occ=0.000000D+00 E= 3.785436D+00
MO Center= -9.4D-07, -8.8D-07, -2.2D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515095 3 H pz 115 0.515094 8 H pz
84 0.425811 5 H py 94 0.425741 6 H py
74 -0.419196 4 H py 104 -0.419267 7 H py
68 -0.364447 3 H pz 118 -0.364443 8 H pz
87 -0.301190 5 H py 97 -0.301349 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863311D+00
MO Center= 1.2D-06, 2.6D-07, -1.1D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522232 3 H pz 115 -0.522234 8 H pz
84 0.431628 5 H py 94 -0.431609 6 H py
74 -0.425003 4 H py 104 0.425024 7 H py
68 -0.394826 3 H pz 118 0.394828 8 H pz
87 -0.326409 5 H py 97 0.326331 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981503D+00
MO Center= 7.6D-06, -2.0D-05, 1.1D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.650934 1 C s 43 -6.650935 2 C s
11 -2.013631 1 C px 40 -2.013644 2 C px
10 -1.642200 1 C s 39 1.642199 2 C s
15 1.498205 1 C px 44 1.498205 2 C px
7 -1.444421 1 C px 36 -1.444446 2 C px
Vector 99 Occ=0.000000D+00 E= 3.986615D+00
MO Center= -3.9D-05, 1.2D-04, 4.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.023991 4 H s 100 1.023993 7 H s
9 -0.829908 1 C pz 38 0.829800 2 C pz
73 0.593033 4 H px 103 -0.593020 7 H px
78 -0.560371 4 H pz 108 0.560450 7 H pz
60 -0.543047 3 H s 110 -0.543601 8 H s
Vector 100 Occ=0.000000D+00 E= 3.986640D+00
MO Center= 3.5D-05, -9.9D-05, -5.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.904992 5 H s 90 -0.905357 6 H s
60 0.869011 3 H s 110 0.868602 8 H s
8 -0.785164 1 C py 37 0.785094 2 C py
67 -0.573777 3 H py 117 0.573741 8 H py
83 -0.539316 5 H px 93 0.539220 6 H px
Vector 101 Occ=0.000000D+00 E= 4.043038D+00
MO Center= -1.7D-06, -2.7D-06, 1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.664208 1 C dxz 49 0.664209 2 C dxz
13 0.644190 1 C pz 42 0.644187 2 C pz
26 0.593783 1 C dxz 55 -0.593785 2 C dxz
76 -0.577478 4 H px 86 0.575652 5 H px
96 0.575709 6 H px 106 -0.577421 7 H px
Vector 102 Occ=0.000000D+00 E= 4.043062D+00
MO Center= -3.7D-07, 1.2D-06, -1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.669024 3 H px 116 -0.669025 8 H px
12 0.610146 1 C py 41 0.610140 2 C py
63 0.563903 3 H px 113 0.563904 8 H px
60 -0.471699 3 H s 110 0.471700 8 H s
61 -0.430176 3 H s 111 0.430176 8 H s
Vector 103 Occ=0.000000D+00 E= 4.090394D+00
MO Center= 1.9D-06, 6.4D-06, 5.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.539767 4 H py 104 0.539806 7 H py
77 -0.534817 4 H py 107 -0.534878 7 H py
12 0.487821 1 C py 41 0.487865 2 C py
87 -0.413559 5 H py 97 -0.413566 6 H py
8 -0.384726 1 C py 27 -0.384904 1 C dyy
Vector 104 Occ=0.000000D+00 E= 4.090450D+00
MO Center= 4.0D-06, -4.5D-06, -5.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.682733 1 C dyz 57 -0.682734 2 C dyz
65 0.652352 3 H pz 115 0.652372 8 H pz
68 -0.621429 3 H pz 118 -0.621459 8 H pz
13 0.515477 1 C pz 42 0.515521 2 C pz
20 0.441666 1 C dxz 49 -0.441675 2 C dxz
Vector 105 Occ=0.000000D+00 E= 4.176911D+00
MO Center= -4.8D-06, 2.6D-06, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.936525 1 C py 41 -0.936556 2 C py
77 -0.581897 4 H py 107 0.581912 7 H py
74 0.539670 4 H py 104 -0.539683 7 H py
87 -0.508837 5 H py 97 0.508852 6 H py
84 0.436833 5 H py 94 -0.436840 6 H py
Vector 106 Occ=0.000000D+00 E= 4.176968D+00
MO Center= -5.7D-07, -6.1D-06, -1.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.989314 1 C pz 42 -0.989349 2 C pz
68 -0.692781 3 H pz 118 0.692797 8 H pz
65 0.677432 3 H pz 115 -0.677443 8 H pz
26 -0.602737 1 C dxz 55 -0.602746 2 C dxz
9 -0.457042 1 C pz 38 0.457052 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.177931D+00
MO Center= 1.7D-06, -3.5D-07, -2.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.904028 1 C s 39 -0.904031 2 C s
7 -0.726238 1 C px 36 -0.726237 2 C px
24 -0.654019 1 C dxx 53 0.654018 2 C dxx
11 0.510684 1 C px 40 0.510684 2 C px
73 0.475794 4 H px 83 0.475931 5 H px
Vector 108 Occ=0.000000D+00 E= 4.286346D+00
MO Center= -3.7D-07, -4.1D-07, 5.5D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.645601 1 C s 43 1.645595 2 C s
11 -1.035940 1 C px 40 1.035939 2 C px
61 -0.873112 3 H s 71 -0.872985 4 H s
81 -0.873010 5 H s 91 -0.873009 6 H s
101 -0.872984 7 H s 111 -0.873111 8 H s
Vector 109 Occ=0.000000D+00 E= 4.332062D+00
MO Center= -1.2D-06, -8.3D-07, 1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.658578 1 C s 43 1.658578 2 C s
10 1.030256 1 C s 39 1.030256 2 C s
60 -0.963468 3 H s 70 -0.963329 4 H s
80 -0.963431 5 H s 90 -0.963431 6 H s
100 -0.963328 7 H s 110 -0.963469 8 H s
Vector 110 Occ=0.000000D+00 E= 4.803089D+00
MO Center= -1.4D-07, -5.2D-07, 2.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.527569 1 C s 43 -2.527568 2 C s
7 1.552438 1 C px 36 1.552439 2 C px
24 1.178665 1 C dxx 53 -1.178665 2 C dxx
6 1.082402 1 C s 35 -1.082402 2 C s
27 0.702416 1 C dyy 56 -0.702416 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.999394D+00
MO Center= 3.2D-05, -6.7D-05, -1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129323 1 C pz 38 1.129259 2 C pz
22 -1.007736 1 C dyz 51 1.007588 2 C dyz
70 -1.010842 4 H s 100 1.010910 7 H s
80 0.774150 5 H s 90 -0.774005 6 H s
28 -0.590985 1 C dyz 57 0.590995 2 C dyz
Vector 112 Occ=0.000000D+00 E= 4.999484D+00
MO Center= -1.8D-05, 7.1D-05, 1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.068843 1 C py 37 1.068780 2 C py
60 -1.030766 3 H s 110 1.030720 8 H s
19 -0.785386 1 C dxy 48 0.785291 2 C dxy
80 0.720274 5 H s 90 -0.720435 6 H s
64 0.569438 3 H py 114 0.569378 8 H py
Vector 113 Occ=0.000000D+00 E= 5.055059D+00
MO Center= 2.4D-05, -9.2D-05, -1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.018404 1 C dyz 51 -1.018228 2 C dyz
9 0.965260 1 C pz 38 -0.965100 2 C pz
75 0.557293 4 H pz 105 -0.557411 7 H pz
70 -0.516720 4 H s 100 -0.516873 7 H s
26 0.485282 1 C dxz 55 0.485309 2 C dxz
Vector 114 Occ=0.000000D+00 E= 5.055139D+00
MO Center= -3.8D-05, 8.6D-05, 1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.913581 1 C py 37 -0.913429 2 C py
19 -0.829501 1 C dxy 48 -0.829387 2 C dxy
60 -0.515581 3 H s 64 0.516227 3 H py
110 -0.515405 8 H s 114 -0.516146 8 H py
63 -0.502659 3 H px 113 0.502584 8 H px
Vector 115 Occ=0.000000D+00 E= 8.801441D+00
MO Center= 2.7D-06, 8.8D-07, 8.2D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.038753 1 C s 35 5.038769 2 C s
10 4.726183 1 C s 39 4.726205 2 C s
18 -2.332164 1 C dxx 47 -2.332172 2 C dxx
21 -2.294081 1 C dyy 23 -2.289116 1 C dzz
50 -2.294090 2 C dyy 52 -2.289124 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819611D+00
MO Center= -2.7D-06, -9.7D-07, 5.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197553 1 C s 39 -6.197534 2 C s
6 4.315707 1 C s 35 -4.315688 2 C s
21 -2.272215 1 C dyy 23 -2.280970 1 C dzz
50 2.272207 2 C dyy 52 2.280962 2 C dzz
18 -2.204961 1 C dxx 47 2.204952 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472880D+01
MO Center= 1.1D-06, 3.2D-07, 7.6D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509425 1 C s 39 5.509437 2 C s
6 4.488349 1 C s 35 4.488353 2 C s
2 -3.163850 1 C s 31 -3.163855 2 C s
18 -1.954525 1 C dxx 47 -1.954528 2 C dxx
21 -1.902959 1 C dyy 23 -1.896246 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500124D+01
MO Center= -1.1D-06, -4.3D-07, 6.3D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348992 1 C s 39 -7.348983 2 C s
6 3.485928 1 C s 35 -3.485922 2 C s
2 -3.179383 1 C s 31 3.179378 2 C s
29 -2.236727 1 C dzz 58 2.236725 2 C dzz
27 -2.222049 1 C dyy 56 2.222047 2 C dyy
center of mass
--------------
x = 0.00000006 y = -0.00000017 z = 0.00000013
moments of inertia (a.u.)
------------------
29.268218324461 -20.576283000967 -0.322744099016
-20.576283000967 82.886188210490 -0.109472468663
-0.322744099016 -0.109472468663 89.869597977984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000000 -0.000001 -0.000001 0.000001
1 0 1 0 -0.000000 0.000002 0.000002 -0.000004
1 0 0 1 0.000000 -0.000001 -0.000001 0.000002
2 2 0 0 -11.568274 -30.382036 -30.382036 49.195797
2 1 1 0 -0.153652 -6.551941 -6.551941 12.950231
2 1 0 1 -0.002530 -0.102776 -0.102776 0.203022
2 0 2 0 -11.168420 -13.309285 -13.309285 15.450150
2 0 1 1 -0.000863 -0.034845 -0.034845 0.068826
2 0 0 2 -11.116088 -11.085677 -11.085677 11.055267
Line search:
step= 1.00 grad=-1.6D-06 hess=-2.1D-06 energy= -79.803359 mode=accept
new step= 1.00 predicted energy= -79.803359
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 -0.72198962 -0.24512753 -0.00384828
2 C 6.0000 0.72198966 0.24512743 0.00384842
3 H 1.0000 -1.42212964 0.58976414 0.00614855
4 H 1.0000 -0.93310705 -0.86410871 0.86778955
5 H 1.0000 -0.93132064 -0.84155299 -0.89146478
6 H 1.0000 0.93128380 0.84166353 0.89139939
7 H 1.0000 0.93314509 0.86399907 -0.86785820
8 H 1.0000 1.42212897 -0.58976661 -0.00601409
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.3239851745
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000013711 -0.0000040843 0.0000023021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 95.7
Time prior to 1st pass: 95.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033590321 -1.22D+02 1.08D-06 2.85D-08 100.3
d= 0,ls=0.0,diis 2 -79.8033590327 -5.43D-10 5.22D-07 2.44D-08 105.0
Total DFT energy = -79.803359032689
One electron energy = -189.417015057104
Coulomb energy = 80.337872281895
Exchange-Corr. energy = -13.048201432014
Nuclear repulsion energy = 42.323985174533
Numeric. integr. density = 17.999992299746
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052422D+01
MO Center= 9.0D-05, 3.1D-05, 5.5D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400427 1 C s 30 0.400477 2 C s
2 0.320804 1 C s 31 0.320844 2 C s
10 0.033897 1 C s 39 0.033902 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052385D+01
MO Center= -9.0D-05, -3.1D-05, -4.1D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400538 1 C s 30 -0.400488 2 C s
2 0.320851 1 C s 31 -0.320811 2 C s
10 0.043206 1 C s 39 -0.043201 2 C s
Vector 3 Occ=2.000000D+00 E=-8.497070D-01
MO Center= -1.5D-07, -3.0D-07, 8.8D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337591 1 C s 35 0.337591 2 C s
2 -0.121653 1 C s 31 -0.121653 2 C s
10 0.114788 1 C s 39 0.114788 2 C s
1 -0.079810 1 C s 30 -0.079810 2 C s
59 0.055594 3 H s 69 0.055587 4 H s
Vector 4 Occ=2.000000D+00 E=-7.011166D-01
MO Center= 1.6D-07, -1.0D-07, 9.4D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313376 1 C s 35 -0.313376 2 C s
10 0.122090 1 C s 39 -0.122090 2 C s
2 -0.107115 1 C s 31 0.107115 2 C s
7 -0.078783 1 C px 36 -0.078783 2 C px
60 0.077456 3 H s 70 0.077445 4 H s
Vector 5 Occ=2.000000D+00 E=-5.033134D-01
MO Center= -1.4D-05, 4.1D-05, 3.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.151442 5 H s 90 0.151448 6 H s
9 0.144300 1 C pz 38 0.144300 2 C pz
8 0.140948 1 C py 37 0.140947 2 C py
60 0.114846 3 H s 110 -0.114832 8 H s
79 -0.106910 5 H s 89 0.106914 6 H s
Vector 6 Occ=2.000000D+00 E=-5.033071D-01
MO Center= 1.4D-05, -4.1D-05, -3.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.153745 4 H s 100 -0.153740 7 H s
9 0.149101 1 C pz 38 0.149100 2 C pz
8 -0.136885 1 C py 37 -0.136885 2 C py
60 -0.108558 3 H s 69 0.108534 4 H s
99 -0.108530 7 H s 110 0.108573 8 H s
Vector 7 Occ=2.000000D+00 E=-4.278340D-01
MO Center= 1.6D-07, -8.3D-08, 5.7D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265321 1 C px 36 -0.265321 2 C px
3 0.175244 1 C px 32 -0.175244 2 C px
11 0.170330 1 C px 40 -0.170331 2 C px
8 0.089989 1 C py 37 -0.089989 2 C py
60 -0.075618 3 H s 70 -0.075532 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034478D-01
MO Center= -1.3D-05, 3.8D-05, 3.4D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175127 1 C py 37 -0.175126 2 C py
60 0.169393 3 H s 110 0.169381 8 H s
80 -0.154954 5 H s 90 -0.154969 6 H s
12 0.128697 1 C py 41 -0.128696 2 C py
4 0.121492 1 C py 33 -0.121492 2 C py
Vector 9 Occ=2.000000D+00 E=-4.034430D-01
MO Center= 1.3D-05, -3.8D-05, -3.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.187264 4 H s 100 0.187266 7 H s
9 0.185057 1 C pz 38 -0.185057 2 C pz
13 0.136002 1 C pz 42 -0.136001 2 C pz
69 0.132043 4 H s 99 0.132045 7 H s
5 0.128379 1 C pz 34 -0.128378 2 C pz
Vector 10 Occ=0.000000D+00 E= 1.798888D-03
MO Center= 8.9D-08, -8.7D-07, 2.3D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730783 1 C s 43 2.730781 2 C s
62 -0.987733 3 H s 72 -0.987874 4 H s
82 -0.987372 5 H s 92 -0.987371 6 H s
102 -0.987874 7 H s 112 -0.987733 8 H s
15 -0.303560 1 C px 44 0.303560 2 C px
Vector 11 Occ=0.000000D+00 E= 2.131171D-02
MO Center= 1.7D-07, -3.0D-07, 2.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.441034 1 C s 43 -7.441033 2 C s
62 -1.544668 3 H s 72 -1.544037 4 H s
82 -1.545368 5 H s 92 1.545368 6 H s
102 1.544035 7 H s 112 1.544669 8 H s
15 0.754178 1 C px 44 0.754178 2 C px
Vector 12 Occ=0.000000D+00 E= 2.812763D-02
MO Center= 5.4D-05, -1.6D-04, -2.0D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.664391 4 H s 102 -2.664390 7 H s
62 -1.824995 3 H s 112 1.824999 8 H s
82 -0.838561 5 H s 92 0.838556 6 H s
17 -0.613698 1 C pz 46 -0.613848 2 C pz
16 0.538213 1 C py 45 0.538061 2 C py
Vector 13 Occ=0.000000D+00 E= 2.813438D-02
MO Center= -5.4D-05, 1.6D-04, 2.0D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.591867 5 H s 92 -2.591870 6 H s
62 -2.022914 3 H s 112 2.022909 8 H s
16 0.580427 1 C py 45 0.580568 2 C py
17 0.567362 1 C pz 46 0.567203 2 C pz
72 -0.569901 4 H s 102 0.569908 7 H s
Vector 14 Occ=0.000000D+00 E= 5.903312D-02
MO Center= -3.8D-05, 1.1D-04, 1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.115909 3 H s 112 4.115690 8 H s
82 -3.459566 5 H s 92 -3.459938 6 H s
16 -1.601127 1 C py 45 1.601137 2 C py
17 -0.688501 1 C pz 46 0.688477 2 C pz
72 -0.656319 4 H s 102 -0.655724 7 H s
Vector 15 Occ=0.000000D+00 E= 5.903690D-02
MO Center= 3.8D-05, -1.1D-04, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.373017 4 H s 102 4.373104 7 H s
82 -2.754746 5 H s 92 -2.754276 6 H s
17 -1.691245 1 C pz 46 1.691254 2 C pz
62 -1.618353 3 H s 112 -1.618914 8 H s
16 0.654596 1 C py 45 -0.654575 2 C py
Vector 16 Occ=0.000000D+00 E= 8.508865D-02
MO Center= 3.6D-07, 1.9D-07, -1.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.483648 1 C px 44 -1.483650 2 C px
10 -1.110664 1 C s 39 -1.110664 2 C s
14 -0.655857 1 C s 43 -0.655850 2 C s
16 0.502764 1 C py 45 -0.502764 2 C py
6 0.397981 1 C s 35 0.397981 2 C s
Vector 17 Occ=0.000000D+00 E= 9.427973D-02
MO Center= 1.0D-05, -2.8D-05, 6.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.432204 1 C py 45 -3.432104 2 C py
62 -2.071880 3 H s 112 -2.071797 8 H s
72 1.425343 4 H s 102 1.425635 7 H s
15 -1.161098 1 C px 44 1.161056 2 C px
61 -0.921975 3 H s 111 -0.921947 8 H s
Vector 18 Occ=0.000000D+00 E= 9.428703D-02
MO Center= -9.9D-06, 2.9D-05, -6.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.623236 1 C pz 46 -3.623127 2 C pz
82 2.018993 5 H s 92 2.019115 6 H s
72 -1.569855 4 H s 102 -1.569586 7 H s
81 0.898545 5 H s 91 0.898588 6 H s
16 0.695974 1 C py 45 -0.696474 2 C py
Vector 19 Occ=0.000000D+00 E= 1.234096D-01
MO Center= -1.5D-07, -1.0D-07, -1.3D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.453247 1 C s 43 -21.453248 2 C s
15 9.264076 1 C px 44 9.264075 2 C px
16 3.145256 1 C py 45 3.145256 2 C py
62 2.282057 3 H s 72 2.281946 4 H s
82 2.281548 5 H s 92 -2.281549 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360196D-01
MO Center= -4.4D-07, -2.0D-06, -1.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.535717 1 C s 43 8.535691 2 C s
62 -2.061202 3 H s 72 -2.061023 4 H s
82 -2.061163 5 H s 92 -2.061158 6 H s
102 -2.061018 7 H s 112 -2.061204 8 H s
10 -1.864018 1 C s 39 -1.864019 2 C s
Vector 21 Occ=0.000000D+00 E= 1.480030D-01
MO Center= 6.7D-06, -2.3D-05, 4.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.898337 3 H s 112 -4.897982 8 H s
72 -3.466664 4 H s 102 3.467743 7 H s
16 -3.124981 1 C py 45 -3.124543 2 C py
82 -1.432312 5 H s 92 1.430882 6 H s
15 1.058391 1 C px 44 1.058227 2 C px
Vector 22 Occ=0.000000D+00 E= 1.480081D-01
MO Center= -7.2D-06, 2.3D-05, -4.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.830093 5 H s 92 -4.830517 6 H s
72 -3.654176 4 H s 102 3.653154 7 H s
17 3.299309 1 C pz 46 3.298852 2 C pz
62 -1.174094 3 H s 112 1.175539 8 H s
81 0.993363 5 H s 91 -0.993422 6 H s
Vector 23 Occ=0.000000D+00 E= 1.538652D-01
MO Center= 9.7D-07, 9.8D-09, -2.5D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.613893 1 C s 43 -31.613896 2 C s
15 5.145876 1 C px 44 5.145874 2 C px
62 -2.485672 3 H s 72 -2.485142 4 H s
82 -2.484090 5 H s 92 2.484089 6 H s
102 2.485143 7 H s 112 2.485675 8 H s
Vector 24 Occ=0.000000D+00 E= 2.091622D-01
MO Center= 1.1D-04, -3.2D-04, -1.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.139061 4 H s 101 -2.139045 7 H s
61 -1.110846 3 H s 111 1.111482 8 H s
72 -1.062874 4 H s 102 1.062832 7 H s
81 -1.027378 5 H s 91 1.026725 6 H s
13 -1.019943 1 C pz 42 -1.019648 2 C pz
Vector 25 Occ=0.000000D+00 E= 2.091707D-01
MO Center= -1.1D-04, 3.2D-04, 1.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.876615 5 H s 91 1.876975 6 H s
61 1.828148 3 H s 111 -1.827762 8 H s
12 -0.964856 1 C py 41 -0.964577 2 C py
82 0.932084 5 H s 92 -0.933001 6 H s
62 -0.908986 3 H s 112 0.908004 8 H s
Vector 26 Occ=0.000000D+00 E= 2.373326D-01
MO Center= -6.5D-06, 2.4D-05, -3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -3.016826 5 H s 92 -3.016541 6 H s
72 2.913216 4 H s 102 2.913528 7 H s
81 1.884624 5 H s 91 1.884088 6 H s
13 1.859134 1 C pz 42 -1.859141 2 C pz
71 -1.819839 4 H s 101 -1.820431 7 H s
Vector 27 Occ=0.000000D+00 E= 2.373370D-01
MO Center= 4.0D-06, -2.4D-05, 3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.423896 3 H s 112 3.423917 8 H s
61 -2.138783 3 H s 111 -2.138808 8 H s
72 -1.801286 4 H s 102 -1.800773 7 H s
12 1.760575 1 C py 41 -1.760580 2 C py
82 -1.622188 5 H s 92 -1.622713 6 H s
Vector 28 Occ=0.000000D+00 E= 2.746300D-01
MO Center= 1.1D-06, -5.3D-07, 1.3D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.333132 1 C s 43 -32.333141 2 C s
10 6.626340 1 C s 39 -6.626340 2 C s
15 6.466998 1 C px 44 6.466997 2 C px
61 -3.320566 3 H s 71 -3.319766 4 H s
81 -3.320232 5 H s 91 3.320234 6 H s
Vector 29 Occ=0.000000D+00 E= 3.119403D-01
MO Center= -5.3D-08, -1.0D-07, 4.8D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.174136 1 C s 43 -9.174134 2 C s
10 7.024360 1 C s 39 -7.024359 2 C s
11 2.815362 1 C px 40 2.815362 2 C px
62 -1.929531 3 H s 72 -1.929311 4 H s
82 -1.929695 5 H s 92 1.929694 6 H s
Vector 30 Occ=0.000000D+00 E= 3.170906D-01
MO Center= -5.5D-07, -1.5D-06, 2.4D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.563045 1 C s 43 11.563016 2 C s
61 -3.875680 3 H s 71 -3.875031 4 H s
81 -3.875206 5 H s 91 -3.875201 6 H s
101 -3.875024 7 H s 111 -3.875681 8 H s
10 3.356937 1 C s 39 3.356928 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319591D-01
MO Center= 3.1D-08, 1.3D-07, 1.9D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.036280 1 C s 39 6.036279 2 C s
6 -2.678636 1 C s 35 -2.678635 2 C s
14 1.994487 1 C s 43 1.994493 2 C s
29 -1.527427 1 C dzz 58 -1.527427 2 C dzz
27 -1.513340 1 C dyy 56 -1.513339 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.562436D-01
MO Center= -7.4D-06, 2.9D-05, -3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.055638 3 H s 111 -2.055771 8 H s
71 -1.672247 4 H s 101 1.672001 7 H s
62 1.617689 3 H s 112 -1.617576 8 H s
16 -1.597183 1 C py 45 -1.597158 2 C py
72 -1.315164 4 H s 102 1.315376 7 H s
Vector 33 Occ=0.000000D+00 E= 4.562534D-01
MO Center= 6.9D-06, -2.7D-05, 3.4D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.152190 5 H s 91 -2.152121 6 H s
17 1.685829 1 C pz 46 1.685790 2 C pz
82 1.693219 5 H s 92 -1.693275 6 H s
71 -1.408491 4 H s 101 1.408783 7 H s
72 -1.108332 4 H s 102 1.108079 7 H s
Vector 34 Occ=0.000000D+00 E= 4.699361D-01
MO Center= 3.4D-05, -9.8D-05, 3.4D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.782027 1 C pz 46 -1.782383 2 C pz
13 -1.403222 1 C pz 42 1.403201 2 C pz
16 1.164304 1 C py 45 -1.163822 2 C py
80 -1.014409 5 H s 90 -1.014446 6 H s
81 0.975034 5 H s 91 0.975118 6 H s
Vector 35 Occ=0.000000D+00 E= 4.699446D-01
MO Center= -3.3D-05, 9.6D-05, -3.5D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.689487 1 C py 45 -1.689813 2 C py
12 -1.330249 1 C py 41 1.330230 2 C py
17 -1.232686 1 C pz 46 1.232183 2 C pz
13 0.970277 1 C pz 42 -0.970306 2 C pz
70 -0.925952 4 H s 100 -0.925789 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651730D-01
MO Center= 8.6D-07, 4.6D-07, 7.9D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.536046 1 C s 39 -19.536053 2 C s
6 -5.818154 1 C s 35 5.818155 2 C s
24 -3.142763 1 C dxx 53 3.142764 2 C dxx
27 -3.054857 1 C dyy 29 -3.043173 1 C dzz
56 3.054858 2 C dyy 58 3.043174 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.766096D-01
MO Center= -1.4D-05, 4.4D-05, -4.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.422434 1 C pz 42 1.422385 2 C pz
82 -1.404921 5 H s 92 1.404898 6 H s
80 1.027053 5 H s 90 -1.027072 6 H s
28 -0.926107 1 C dyz 57 0.926162 2 C dyz
72 0.835416 4 H s 102 -0.835604 7 H s
Vector 38 Occ=0.000000D+00 E= 5.766197D-01
MO Center= 1.4D-05, -4.5D-05, 4.1D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.348657 1 C py 41 1.348606 2 C py
62 1.294017 3 H s 112 -1.294109 8 H s
72 -1.140091 4 H s 102 1.139954 7 H s
60 -0.945742 3 H s 110 0.945676 8 H s
70 0.833353 4 H s 100 -0.833448 7 H s
Vector 39 Occ=0.000000D+00 E= 5.903432D-01
MO Center= -1.2D-06, 7.8D-07, 5.1D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.485652 1 C s 39 10.485635 2 C s
6 -3.130016 1 C s 35 -3.130012 2 C s
61 -1.786076 3 H s 71 -1.785845 4 H s
81 -1.785888 5 H s 91 -1.785890 6 H s
101 -1.785841 7 H s 111 -1.786069 8 H s
Vector 40 Occ=0.000000D+00 E= 6.043238D-01
MO Center= -2.2D-06, 7.4D-06, -2.9D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.372945 1 C pz 42 2.372888 2 C pz
81 1.752366 5 H s 91 -1.752437 6 H s
82 -1.620955 5 H s 92 1.621034 6 H s
71 -1.487520 4 H s 101 1.487397 7 H s
72 1.376739 4 H s 102 -1.376606 7 H s
Vector 41 Occ=0.000000D+00 E= 6.043325D-01
MO Center= 4.9D-06, -9.2D-06, 2.7D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.246992 1 C py 41 2.246943 2 C py
61 -1.870157 3 H s 111 1.870140 8 H s
62 1.730674 3 H s 112 -1.730649 8 H s
71 1.163807 4 H s 101 -1.163967 7 H s
72 -1.076338 4 H s 102 1.076511 7 H s
Vector 42 Occ=0.000000D+00 E= 6.233396D-01
MO Center= 6.7D-06, -2.0D-05, -4.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.804663 1 C pz 42 -2.804681 2 C pz
71 -2.356359 4 H s 101 -2.356424 7 H s
72 2.113399 4 H s 102 2.113456 7 H s
81 1.776911 5 H s 91 1.776753 6 H s
82 -1.594312 5 H s 92 -1.594161 6 H s
Vector 43 Occ=0.000000D+00 E= 6.233487D-01
MO Center= -8.9D-06, 1.9D-05, 4.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.654692 1 C py 41 -2.654690 2 C py
61 -2.386276 3 H s 111 -2.386216 8 H s
62 2.140765 3 H s 112 2.140722 8 H s
81 1.694775 5 H s 91 1.694935 6 H s
82 -1.520055 5 H s 92 -1.520203 6 H s
Vector 44 Occ=0.000000D+00 E= 6.298752D-01
MO Center= -9.5D-08, 4.8D-07, 2.7D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.731536 1 C s 39 -6.731537 2 C s
11 4.964202 1 C px 40 4.964194 2 C px
15 -2.843332 1 C px 44 -2.843329 2 C px
14 -2.032335 1 C s 43 2.032335 2 C s
12 1.685662 1 C py 41 1.685687 2 C py
Vector 45 Occ=0.000000D+00 E= 7.263330D-01
MO Center= 1.8D-06, -1.2D-07, 1.5D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.068073 1 C s 43 7.068124 2 C s
61 -3.043887 3 H s 71 -3.043175 4 H s
81 -3.043492 5 H s 91 -3.043493 6 H s
101 -3.043176 7 H s 111 -3.043893 8 H s
10 2.597380 1 C s 39 2.597351 2 C s
Vector 46 Occ=0.000000D+00 E= 7.623099D-01
MO Center= -1.9D-06, -4.8D-07, 9.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.503130 1 C s 43 -22.503114 2 C s
10 -8.468933 1 C s 39 8.468941 2 C s
15 4.277576 1 C px 44 4.277577 2 C px
11 -3.325542 1 C px 40 -3.325541 2 C px
61 -1.971296 3 H s 71 -1.970960 4 H s
Vector 47 Occ=0.000000D+00 E= 8.370262D-01
MO Center= 3.0D-05, -8.7D-05, 2.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.408299 1 C py 41 -1.408275 2 C py
13 -1.090403 1 C pz 42 1.090442 2 C pz
70 1.015733 4 H s 100 1.015731 7 H s
60 -0.882150 3 H s 110 -0.882151 8 H s
72 -0.562936 4 H s 102 -0.562900 7 H s
Vector 48 Occ=0.000000D+00 E= 8.370446D-01
MO Center= -2.9D-05, 8.6D-05, -2.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.485104 1 C pz 42 -1.485076 2 C pz
80 1.095584 5 H s 90 1.095582 6 H s
12 1.029978 1 C py 41 -1.030017 2 C py
60 -0.663657 3 H s 110 -0.663658 8 H s
28 -0.647109 1 C dyz 57 -0.647111 2 C dyz
Vector 49 Occ=0.000000D+00 E= 8.840692D-01
MO Center= 1.4D-06, 1.8D-07, 8.9D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537661 3 H pz 118 0.537662 8 H pz
87 0.444414 5 H py 97 0.444356 6 H py
77 -0.437466 4 H py 107 -0.437526 7 H py
78 -0.274333 4 H pz 108 -0.274285 7 H pz
88 -0.263348 5 H pz 98 -0.263397 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.562953D-01
MO Center= -1.2D-06, -6.8D-07, 6.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548950 3 H pz 118 -0.548949 8 H pz
87 0.453617 5 H py 97 -0.453710 6 H py
77 -0.446753 4 H py 107 0.446658 7 H py
78 -0.280077 4 H pz 108 0.280137 7 H pz
88 -0.268911 5 H pz 98 0.268847 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043136D+00
MO Center= 1.1D-05, -2.9D-05, -2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.789464 1 C dyz 57 1.789405 2 C dyz
70 1.662207 4 H s 100 1.662204 7 H s
13 -1.380683 1 C pz 42 1.380652 2 C pz
80 -0.933824 5 H s 90 -0.933886 6 H s
60 -0.728611 3 H s 110 -0.728541 8 H s
Vector 52 Occ=0.000000D+00 E= 1.043150D+00
MO Center= -1.0D-05, 3.0D-05, 2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.498828 3 H s 110 1.498860 8 H s
80 -1.380290 5 H s 90 -1.380249 6 H s
12 -1.306236 1 C py 41 1.306202 2 C py
25 1.276761 1 C dxy 54 1.276840 2 C dxy
28 0.835461 1 C dyz 57 0.835604 2 C dyz
Vector 53 Occ=0.000000D+00 E= 1.123582D+00
MO Center= 5.6D-07, -6.6D-07, 2.8D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.446275 1 C s 39 -4.446272 2 C s
6 -2.431183 1 C s 35 2.431182 2 C s
29 -1.769611 1 C dzz 58 1.769612 2 C dzz
27 -1.665413 1 C dyy 56 1.665414 2 C dyy
14 1.611626 1 C s 43 -1.611626 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176924D+00
MO Center= 4.5D-08, -1.9D-07, 1.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.016362 1 C s 39 4.016359 2 C s
6 -2.543271 1 C s 35 -2.543269 2 C s
29 -2.302764 1 C dzz 58 -2.302761 2 C dzz
27 -2.088591 1 C dyy 56 -2.088591 2 C dyy
25 1.261809 1 C dxy 54 1.261806 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186662D+00
MO Center= 9.2D-06, -3.6D-05, 3.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.551085 1 C pz 42 -3.550971 2 C pz
12 1.503042 1 C py 41 -1.503272 2 C py
80 1.233835 5 H s 90 1.233789 6 H s
82 -1.048841 5 H s 92 -1.048792 6 H s
17 -0.912996 1 C pz 46 0.913174 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.186694D+00
MO Center= -2.1D-06, 4.3D-05, -3.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.364977 1 C py 41 -3.364908 2 C py
13 -1.593440 1 C pz 42 1.593664 2 C pz
11 -1.134588 1 C px 40 1.134563 2 C px
60 -1.124545 3 H s 110 -1.124778 8 H s
70 1.012538 4 H s 100 1.012239 7 H s
Vector 57 Occ=0.000000D+00 E= 1.195899D+00
MO Center= 3.4D-05, -8.8D-05, -1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.389754 1 C pz 42 1.390361 2 C pz
76 -0.740468 4 H px 106 -0.740319 7 H px
71 -0.655502 4 H s 101 0.655412 7 H s
70 -0.577283 4 H s 100 0.577273 7 H s
12 -0.512362 1 C py 41 -0.510934 2 C py
Vector 58 Occ=0.000000D+00 E= 1.195912D+00
MO Center= -4.1D-05, 7.9D-05, 1.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.315251 1 C py 41 1.315717 2 C py
86 0.679726 5 H px 96 0.679819 6 H px
61 -0.622597 3 H s 111 0.622778 8 H s
67 -0.560323 3 H py 117 -0.560328 8 H py
66 -0.553018 3 H px 116 -0.553018 8 H px
Vector 59 Occ=0.000000D+00 E= 1.234395D+00
MO Center= -2.8D-05, 8.4D-05, 1.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.249534 4 H s 100 -1.249488 7 H s
71 -0.983633 4 H s 101 0.983735 7 H s
26 0.977952 1 C dxz 55 -0.978427 2 C dxz
25 -0.887830 1 C dxy 54 0.887211 2 C dxy
72 -0.869539 4 H s 102 0.869497 7 H s
Vector 60 Occ=0.000000D+00 E= 1.234409D+00
MO Center= 2.8D-05, -8.3D-05, -1.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.188141 5 H s 90 -1.188227 6 H s
25 -1.044515 1 C dxy 54 1.045040 2 C dxy
60 -0.976389 3 H s 110 0.976229 8 H s
81 -0.935314 5 H s 91 0.935106 6 H s
26 -0.831248 1 C dxz 55 0.830693 2 C dxz
Vector 61 Occ=0.000000D+00 E= 1.352053D+00
MO Center= -1.4D-07, -9.2D-07, 1.1D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.039110 1 C s 39 -3.039100 2 C s
6 2.913301 1 C s 35 2.913299 2 C s
11 -2.357388 1 C px 40 2.357381 2 C px
24 2.044444 1 C dxx 53 2.044444 2 C dxx
27 1.833870 1 C dyy 56 1.833861 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.369208D+00
MO Center= 1.3D-07, -1.0D-07, 3.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.591214 1 C s 39 -8.591218 2 C s
11 4.863065 1 C px 40 4.863067 2 C px
25 1.907167 1 C dxy 54 -1.907164 2 C dxy
24 1.705059 1 C dxx 53 -1.705057 2 C dxx
12 1.650920 1 C py 41 1.650920 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423971D+00
MO Center= 2.4D-05, -6.9D-05, 9.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.326171 1 C dxz 55 -1.326457 2 C dxz
81 -1.287164 5 H s 91 1.287093 6 H s
28 -1.273643 1 C dyz 57 1.273933 2 C dyz
77 0.930273 4 H py 107 0.930123 7 H py
27 0.890133 1 C dyy 56 -0.889891 2 C dyy
Vector 64 Occ=0.000000D+00 E= 1.423985D+00
MO Center= -2.3D-05, 6.9D-05, -9.2D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.240646 4 H s 101 -1.240770 7 H s
28 -1.193102 1 C dyz 57 1.192796 2 C dyz
26 1.150670 1 C dxz 55 -1.150341 2 C dxz
27 -0.987106 1 C dyy 56 0.987327 2 C dyy
61 -0.988620 3 H s 111 0.988371 8 H s
Vector 65 Occ=0.000000D+00 E= 1.466811D+00
MO Center= -2.4D-05, 7.4D-05, 1.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.403553 1 C dxz 55 1.403071 2 C dxz
70 -1.319713 4 H s 100 -1.320017 7 H s
28 -1.224090 1 C dyz 57 -1.224418 2 C dyz
71 -0.920498 4 H s 101 -0.920635 7 H s
72 0.910579 4 H s 102 0.910676 7 H s
Vector 66 Occ=0.000000D+00 E= 1.466823D+00
MO Center= 2.6D-05, -7.3D-05, -9.6D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.278299 5 H s 90 1.277835 6 H s
26 1.252927 1 C dxz 55 1.253454 2 C dxz
27 1.009006 1 C dyy 28 -1.004331 1 C dyz
56 1.008916 2 C dyy 57 -1.003972 2 C dyz
60 -1.007277 3 H s 110 -1.008266 8 H s
Vector 67 Occ=0.000000D+00 E= 1.501882D+00
MO Center= -6.5D-06, 1.5D-05, -1.2D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.862128 5 H s 90 3.862110 6 H s
28 3.523420 1 C dyz 57 -3.523395 2 C dyz
13 -2.495689 1 C pz 42 -2.495258 2 C pz
70 1.948029 4 H s 100 -1.947511 7 H s
60 1.913067 3 H s 110 -1.913623 8 H s
Vector 68 Occ=0.000000D+00 E= 1.501901D+00
MO Center= 3.9D-06, -1.7D-05, 1.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.354937 3 H s 110 -3.354614 8 H s
70 -3.333888 4 H s 100 3.334211 7 H s
12 -2.365542 1 C py 41 -2.365130 2 C py
28 -2.101370 1 C dyz 57 2.101394 2 C dyz
25 2.014931 1 C dxy 54 -2.015032 2 C dxy
Vector 69 Occ=0.000000D+00 E= 1.508479D+00
MO Center= -9.4D-07, 1.0D-06, -9.3D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.617219 1 C s 39 6.617196 2 C s
6 -3.047391 1 C s 35 -3.047380 2 C s
29 -2.750033 1 C dzz 58 -2.750018 2 C dzz
27 -2.723921 1 C dyy 56 -2.723920 2 C dyy
14 -2.708334 1 C s 43 -2.708337 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538300D+00
MO Center= 1.3D-06, -5.0D-07, 3.5D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.041561 1 C s 39 -16.041571 2 C s
6 -6.483487 1 C s 35 6.483489 2 C s
24 -5.031723 1 C dxx 53 5.031725 2 C dxx
27 -4.969318 1 C dyy 29 -4.961942 1 C dzz
56 4.969320 2 C dyy 58 4.961947 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.611875D+00
MO Center= 6.1D-07, -3.0D-06, -1.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.170212 1 C dxz 55 4.170166 2 C dxz
80 -2.179841 5 H s 90 -2.179594 6 H s
70 1.675713 4 H s 100 1.676080 7 H s
28 1.601457 1 C dyz 57 1.601520 2 C dyz
13 -1.581163 1 C pz 42 1.581132 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.611876D+00
MO Center= -1.8D-06, 5.2D-06, 4.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.596282 1 C dxy 54 3.596278 2 C dxy
60 2.226330 3 H s 110 2.226344 8 H s
70 -1.550140 4 H s 100 -1.549960 7 H s
67 -1.533617 3 H py 117 1.533638 8 H py
12 -1.497650 1 C py 41 1.497643 2 C py
Vector 73 Occ=0.000000D+00 E= 1.614814D+00
MO Center= 2.9D-06, -1.6D-06, 1.7D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.469482 1 C s 43 -11.469491 2 C s
6 6.526617 1 C s 35 -6.526619 2 C s
10 -6.129661 1 C s 39 6.129646 2 C s
29 3.753928 1 C dzz 58 -3.753931 2 C dzz
27 3.661401 1 C dyy 56 -3.661390 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674945D+00
MO Center= -2.4D-06, -1.1D-06, 1.7D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.099546 1 C s 39 6.099552 2 C s
14 3.852957 1 C s 43 3.852929 2 C s
61 -2.442172 3 H s 71 -2.441413 4 H s
81 -2.441907 5 H s 91 -2.441902 6 H s
101 -2.441408 7 H s 111 -2.442170 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533769D+00
MO Center= -2.8D-07, -2.8D-07, -4.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.523317 3 H s 110 2.523315 8 H s
12 -1.517656 1 C py 41 1.517661 2 C py
80 -1.267382 5 H s 90 -1.266991 6 H s
70 -1.255352 4 H s 100 -1.255744 7 H s
59 -0.847457 3 H s 109 -0.847458 8 H s
Vector 76 Occ=0.000000D+00 E= 2.533794D+00
MO Center= -3.0D-07, -9.1D-07, 4.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.188414 4 H s 80 -2.181731 5 H s
90 -2.181958 6 H s 100 2.188190 7 H s
13 -1.602771 1 C pz 42 1.602777 2 C pz
17 0.799355 1 C pz 46 -0.799359 2 C pz
69 -0.735044 4 H s 79 0.732735 5 H s
Vector 77 Occ=0.000000D+00 E= 2.808158D+00
MO Center= -1.5D-05, 4.4D-05, -3.3D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.188300 3 H s 110 -2.188034 8 H s
70 -2.053848 4 H s 100 2.054169 7 H s
12 -1.043935 1 C py 41 -1.043611 2 C py
59 -0.879495 3 H s 109 0.879393 8 H s
69 0.825768 4 H s 99 -0.825890 7 H s
Vector 78 Occ=0.000000D+00 E= 2.808177D+00
MO Center= 1.4D-05, -4.1D-05, 3.3D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.448272 5 H s 90 -2.448309 6 H s
70 -1.340649 4 H s 100 1.340170 7 H s
60 -1.110551 3 H s 110 1.111052 8 H s
13 1.101636 1 C pz 42 1.101294 2 C pz
79 -0.984321 5 H s 89 0.984335 6 H s
Vector 79 Occ=0.000000D+00 E= 2.874282D+00
MO Center= -4.2D-05, -1.5D-05, -3.2D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.346515 1 C s 43 -6.346437 2 C s
60 3.227615 3 H s 70 3.228538 4 H s
80 3.229261 5 H s 90 -3.229161 6 H s
100 -3.228439 7 H s 110 -3.227515 8 H s
6 -3.149021 1 C s 35 3.148990 2 C s
Vector 80 Occ=0.000000D+00 E= 2.877275D+00
MO Center= 4.4D-05, 1.1D-05, 4.2D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.267036 1 C s 39 2.267114 2 C s
60 -1.797649 3 H s 70 -1.798026 4 H s
80 -1.797974 5 H s 90 -1.798144 6 H s
100 -1.798193 7 H s 110 -1.797844 8 H s
14 -1.418298 1 C s 43 -1.418648 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039632D+00
MO Center= 1.9D-07, -1.2D-07, 8.0D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.073799 1 C s 39 -1.073800 2 C s
7 0.980549 1 C px 36 -0.980549 2 C px
60 0.952383 3 H s 70 0.952220 4 H s
80 0.951704 5 H s 90 0.951704 6 H s
100 0.952221 7 H s 110 0.952384 8 H s
Vector 82 Occ=0.000000D+00 E= 3.232318D+00
MO Center= -1.8D-06, 6.8D-06, 8.0D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.835356 4 H s 100 1.835288 7 H s
80 -1.170856 5 H s 90 -1.171178 6 H s
13 -1.159693 1 C pz 42 1.159836 2 C pz
28 1.049441 1 C dyz 57 1.049473 2 C dyz
22 -0.727505 1 C dyz 51 -0.727506 2 C dyz
Vector 83 Occ=0.000000D+00 E= 3.232360D+00
MO Center= 1.1D-05, -5.8D-06, -7.6D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.735818 3 H s 110 1.735978 8 H s
80 -1.443610 5 H s 90 -1.443353 6 H s
12 -1.097375 1 C py 41 1.097520 2 C py
25 0.902132 1 C dxy 54 0.902245 2 C dxy
19 -0.596311 1 C dxy 48 -0.596367 2 C dxy
Vector 84 Occ=0.000000D+00 E= 3.255503D+00
MO Center= -1.1D-05, 1.7D-05, -4.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.205368 4 H s 100 1.205427 7 H s
25 1.101567 1 C dxy 54 -1.101378 2 C dxy
60 1.052633 3 H s 110 -1.052515 8 H s
28 -0.906258 1 C dyz 57 0.906301 2 C dyz
19 -0.732579 1 C dxy 48 0.732476 2 C dxy
Vector 85 Occ=0.000000D+00 E= 3.255510D+00
MO Center= 2.5D-06, -1.9D-05, 4.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.303342 5 H s 90 1.303314 6 H s
28 1.188419 1 C dyz 57 -1.188393 2 C dyz
25 0.806016 1 C dxy 54 -0.806259 2 C dxy
60 0.785131 3 H s 110 -0.785252 8 H s
26 0.687353 1 C dxz 55 -0.687099 2 C dxz
Vector 86 Occ=0.000000D+00 E= 3.460513D+00
MO Center= -1.6D-06, 6.9D-07, -1.9D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.899685 1 C dyy 56 -0.899937 2 C dyy
29 -0.773890 1 C dzz 58 0.774035 2 C dzz
21 -0.610947 1 C dyy 50 0.611109 2 C dyy
28 0.563181 1 C dyz 57 -0.562808 2 C dyz
23 0.455847 1 C dzz 52 -0.455965 2 C dzz
Vector 87 Occ=0.000000D+00 E= 3.460531D+00
MO Center= 9.4D-07, -2.8D-06, 2.2D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.263945 1 C dyz 57 -1.264125 2 C dyz
26 -1.114854 1 C dxz 55 1.115300 2 C dxz
20 0.908653 1 C dxz 49 -0.908900 2 C dxz
22 -0.656296 1 C dyz 51 0.656471 2 C dyz
9 0.413039 1 C pz 38 0.412924 2 C pz
Vector 88 Occ=0.000000D+00 E= 3.460915D+00
MO Center= -4.9D-07, 8.5D-07, -1.5D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.341619 1 C s 39 -5.341619 2 C s
11 3.391432 1 C px 40 3.391413 2 C px
7 1.567377 1 C px 36 1.567369 2 C px
24 1.470245 1 C dxx 53 -1.470228 2 C dxx
25 1.364681 1 C dxy 54 -1.364717 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562083D+00
MO Center= -3.8D-06, 1.3D-05, 5.5D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.590911 1 C dxz 55 1.590134 2 C dxz
13 1.282344 1 C pz 42 -1.283026 2 C pz
12 -1.219194 1 C py 41 1.218550 2 C py
20 -0.880932 1 C dxz 49 -0.880624 2 C dxz
70 -0.853967 4 H s 100 -0.854323 7 H s
Vector 90 Occ=0.000000D+00 E= 3.562109D+00
MO Center= 4.9D-06, -1.3D-05, -3.2D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.577792 1 C dxz 55 1.578570 2 C dxz
13 1.285510 1 C pz 42 -1.284833 2 C pz
12 1.211957 1 C py 41 -1.212598 2 C py
20 -0.872347 1 C dxz 49 -0.872660 2 C dxz
80 0.849996 5 H s 90 0.849613 6 H s
Vector 91 Occ=0.000000D+00 E= 3.633758D+00
MO Center= 9.5D-06, -1.4D-05, 3.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.019533 4 H s 100 2.019923 7 H s
60 -1.674534 3 H s 110 -1.673908 8 H s
8 1.654592 1 C py 37 -1.653936 2 C py
9 -1.372034 1 C pz 38 1.372946 2 C pz
25 -1.138384 1 C dxy 54 -1.137932 2 C dxy
Vector 92 Occ=0.000000D+00 E= 3.633780D+00
MO Center= -3.3D-06, 1.6D-05, -3.2D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.134522 5 H s 90 2.134370 6 H s
9 1.743640 1 C pz 38 -1.742926 2 C pz
60 -1.353002 3 H s 110 -1.353827 8 H s
8 1.296849 1 C py 37 -1.297722 2 C py
28 -1.035136 1 C dyz 57 -1.034579 2 C dyz
Vector 93 Occ=0.000000D+00 E= 3.644061D+00
MO Center= -2.3D-07, 1.4D-06, -3.4D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.586304 1 C s 35 3.586301 2 C s
60 -2.602013 3 H s 70 -2.592643 4 H s
80 -2.596246 5 H s 90 -2.596227 6 H s
100 -2.592624 7 H s 110 -2.602047 8 H s
29 2.194063 1 C dzz 58 2.194050 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670275D+00
MO Center= -2.8D-06, 5.4D-06, -4.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.974551 1 C dyz 57 -2.974512 2 C dyz
80 -2.787854 5 H s 90 2.788328 6 H s
9 -2.587735 1 C pz 38 -2.587662 2 C pz
70 2.580664 4 H s 100 -2.580060 7 H s
13 -1.830604 1 C pz 42 -1.830514 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.670323D+00
MO Center= -3.0D-06, -8.8D-06, 4.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.099869 3 H s 110 -3.099747 8 H s
8 -2.450787 1 C py 37 -2.450710 2 C py
25 2.071270 1 C dxy 54 -2.071241 2 C dxy
12 -1.733673 1 C py 41 -1.733593 2 C py
70 -1.729214 4 H s 100 1.730121 7 H s
Vector 96 Occ=0.000000D+00 E= 3.785431D+00
MO Center= -1.1D-06, -9.2D-07, -1.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515095 3 H pz 115 0.515095 8 H pz
84 0.425811 5 H py 94 0.425741 6 H py
74 -0.419195 4 H py 104 -0.419266 7 H py
68 -0.364448 3 H pz 118 -0.364444 8 H pz
87 -0.301192 5 H py 97 -0.301351 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863307D+00
MO Center= 1.3D-06, 3.0D-07, -2.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522233 3 H pz 115 -0.522235 8 H pz
84 0.431627 5 H py 94 -0.431609 6 H py
74 -0.425002 4 H py 104 0.425023 7 H py
68 -0.394827 3 H pz 118 0.394829 8 H pz
87 -0.326410 5 H py 97 0.326332 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981485D+00
MO Center= 7.6D-06, -2.0D-05, 1.1D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.650933 1 C s 43 -6.650934 2 C s
11 -2.013625 1 C px 40 -2.013637 2 C px
10 -1.642157 1 C s 39 1.642156 2 C s
15 1.498203 1 C px 44 1.498203 2 C px
7 -1.444463 1 C px 36 -1.444488 2 C px
Vector 99 Occ=0.000000D+00 E= 3.986603D+00
MO Center= -4.0D-05, 1.2D-04, 4.7D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.023613 4 H s 100 1.023611 7 H s
9 -0.825650 1 C pz 38 0.825540 2 C pz
73 0.593126 4 H px 103 -0.593115 7 H px
78 -0.560024 4 H pz 108 0.560102 7 H pz
60 -0.549800 3 H s 110 -0.550351 8 H s
Vector 100 Occ=0.000000D+00 E= 3.986627D+00
MO Center= 3.5D-05, -1.0D-04, -4.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.908675 5 H s 90 -0.909035 6 H s
60 0.864671 3 H s 110 0.864258 8 H s
8 -0.781124 1 C py 37 0.781053 2 C py
67 -0.570924 3 H py 117 0.570888 8 H py
9 -0.539086 1 C pz 38 0.539250 2 C pz
Vector 101 Occ=0.000000D+00 E= 4.043029D+00
MO Center= -7.2D-07, -5.0D-06, 1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.664264 1 C dxz 49 0.664265 2 C dxz
13 0.644198 1 C pz 42 0.644197 2 C pz
26 0.593824 1 C dxz 55 -0.593827 2 C dxz
86 0.578601 5 H px 96 0.578657 6 H px
76 -0.574518 4 H px 106 -0.574461 7 H px
Vector 102 Occ=0.000000D+00 E= 4.043052D+00
MO Center= -1.0D-06, 3.6D-06, -1.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.669019 3 H px 116 -0.669021 8 H px
12 0.610157 1 C py 41 0.610153 2 C py
63 0.563894 3 H px 113 0.563893 8 H px
60 -0.471709 3 H s 110 0.471715 8 H s
61 -0.430146 3 H s 111 0.430146 8 H s
Vector 103 Occ=0.000000D+00 E= 4.090385D+00
MO Center= 1.7D-06, 6.3D-06, 5.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.539909 4 H py 104 0.539948 7 H py
77 -0.534857 4 H py 107 -0.534918 7 H py
12 0.487742 1 C py 41 0.487785 2 C py
87 -0.413201 5 H py 97 -0.413207 6 H py
8 -0.384565 1 C py 27 -0.384747 1 C dyy
Vector 104 Occ=0.000000D+00 E= 4.090440D+00
MO Center= 3.8D-06, -4.5D-06, -5.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.682474 1 C dyz 57 -0.682475 2 C dyz
65 0.652157 3 H pz 115 0.652177 8 H pz
68 -0.621241 3 H pz 118 -0.621271 8 H pz
13 0.515394 1 C pz 42 0.515438 2 C pz
20 0.441455 1 C dxz 49 -0.441464 2 C dxz
Vector 105 Occ=0.000000D+00 E= 4.176902D+00
MO Center= -4.7D-06, 2.7D-06, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.936695 1 C py 41 -0.936726 2 C py
77 -0.581850 4 H py 107 0.581865 7 H py
74 0.539569 4 H py 104 -0.539582 7 H py
87 -0.509037 5 H py 97 0.509052 6 H py
84 0.437077 5 H py 94 -0.437085 6 H py
Vector 106 Occ=0.000000D+00 E= 4.176958D+00
MO Center= -4.0D-07, -6.1D-06, -1.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.989492 1 C pz 42 -0.989527 2 C pz
68 -0.692878 3 H pz 118 0.692894 8 H pz
65 0.677528 3 H pz 115 -0.677539 8 H pz
26 -0.602794 1 C dxz 55 -0.602803 2 C dxz
9 -0.457087 1 C pz 38 0.457097 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.177922D+00
MO Center= 1.6D-06, -3.9D-07, -2.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.904124 1 C s 39 -0.904127 2 C s
7 -0.726188 1 C px 36 -0.726188 2 C px
24 -0.654007 1 C dxx 53 0.654006 2 C dxx
11 0.510770 1 C px 40 0.510769 2 C px
73 0.475802 4 H px 83 0.475936 5 H px
Vector 108 Occ=0.000000D+00 E= 4.286338D+00
MO Center= -3.6D-07, -4.0D-07, 5.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.645717 1 C s 43 1.645712 2 C s
11 -1.035914 1 C px 40 1.035912 2 C px
61 -0.873161 3 H s 71 -0.873035 4 H s
81 -0.873059 5 H s 91 -0.873059 6 H s
101 -0.873034 7 H s 111 -0.873160 8 H s
Vector 109 Occ=0.000000D+00 E= 4.332053D+00
MO Center= -1.1D-06, -8.1D-07, 1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.658484 1 C s 43 1.658484 2 C s
10 1.030232 1 C s 39 1.030232 2 C s
60 -0.963444 3 H s 70 -0.963303 4 H s
80 -0.963406 5 H s 90 -0.963405 6 H s
100 -0.963302 7 H s 110 -0.963445 8 H s
Vector 110 Occ=0.000000D+00 E= 4.803061D+00
MO Center= -1.2D-07, -5.1D-07, 2.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.527675 1 C s 43 -2.527674 2 C s
7 1.552421 1 C px 36 1.552421 2 C px
24 1.178676 1 C dxx 53 -1.178675 2 C dxx
6 1.082412 1 C s 35 -1.082412 2 C s
27 0.702431 1 C dyy 56 -0.702431 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.999376D+00
MO Center= 3.2D-05, -6.7D-05, -1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.129502 1 C pz 38 1.129438 2 C pz
22 -1.007873 1 C dyz 51 1.007726 2 C dyz
70 -1.010635 4 H s 100 1.010703 7 H s
80 0.774631 5 H s 90 -0.774486 6 H s
28 -0.591074 1 C dyz 57 0.591084 2 C dyz
Vector 112 Occ=0.000000D+00 E= 4.999466D+00
MO Center= -1.8D-05, 7.1D-05, 1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.069014 1 C py 37 1.068950 2 C py
60 -1.030924 3 H s 110 1.030878 8 H s
19 -0.785505 1 C dxy 48 0.785410 2 C dxy
80 0.719757 5 H s 90 -0.719918 6 H s
64 0.569527 3 H py 114 0.569468 8 H py
Vector 113 Occ=0.000000D+00 E= 5.055041D+00
MO Center= 2.4D-05, -9.1D-05, -1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.018535 1 C dyz 51 -1.018359 2 C dyz
9 0.965398 1 C pz 38 -0.965238 2 C pz
75 0.557215 4 H pz 105 -0.557333 7 H pz
70 -0.516649 4 H s 100 -0.516803 7 H s
26 0.485351 1 C dxz 55 0.485378 2 C dxz
Vector 114 Occ=0.000000D+00 E= 5.055121D+00
MO Center= -3.7D-05, 8.6D-05, 1.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.913712 1 C py 37 -0.913561 2 C py
19 -0.829617 1 C dxy 48 -0.829504 2 C dxy
60 -0.515653 3 H s 64 0.516301 3 H py
110 -0.515478 8 H s 114 -0.516221 8 H py
63 -0.502733 3 H px 113 0.502658 8 H px
Vector 115 Occ=0.000000D+00 E= 8.801402D+00
MO Center= 1.1D-06, 3.3D-07, 7.3D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.038753 1 C s 35 5.038758 2 C s
10 4.726186 1 C s 39 4.726195 2 C s
18 -2.332166 1 C dxx 47 -2.332169 2 C dxx
21 -2.294083 1 C dyy 23 -2.289117 1 C dzz
50 -2.294086 2 C dyy 52 -2.289121 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819570D+00
MO Center= -1.1D-06, -4.2D-07, 6.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197541 1 C s 39 -6.197533 2 C s
6 4.315701 1 C s 35 -4.315693 2 C s
21 -2.272212 1 C dyy 23 -2.280967 1 C dzz
50 2.272209 2 C dyy 52 2.280964 2 C dzz
18 -2.204957 1 C dxx 47 2.204953 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472876D+01
MO Center= 9.7D-07, 2.8D-07, 7.5D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509430 1 C s 39 5.509439 2 C s
6 4.488352 1 C s 35 4.488355 2 C s
2 -3.163851 1 C s 31 -3.163855 2 C s
18 -1.954526 1 C dxx 47 -1.954529 2 C dxx
21 -1.902960 1 C dyy 23 -1.896247 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500120D+01
MO Center= -9.4D-07, -3.8D-07, 6.4D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348996 1 C s 39 -7.348988 2 C s
6 3.485930 1 C s 35 -3.485924 2 C s
2 -3.179383 1 C s 31 3.179379 2 C s
29 -2.236728 1 C dzz 58 2.236727 2 C dzz
27 -2.222050 1 C dyy 56 2.222048 2 C dyy
center of mass
--------------
x = 0.00000006 y = -0.00000017 z = 0.00000013
moments of inertia (a.u.)
------------------
29.268218324461 -20.576283000967 -0.322744099016
-20.576283000967 82.886188210490 -0.109472468663
-0.322744099016 -0.109472468663 89.869597977984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000000 -0.000001 -0.000001 0.000001
1 0 1 0 -0.000000 0.000002 0.000002 -0.000004
1 0 0 1 0.000000 -0.000001 -0.000001 0.000002
2 2 0 0 -11.567561 -30.381679 -30.381679 49.195797
2 1 1 0 -0.153560 -6.551896 -6.551896 12.950231
2 1 0 1 -0.002528 -0.102775 -0.102775 0.203022
2 0 2 0 -11.167987 -13.309069 -13.309069 15.450150
2 0 1 1 -0.000860 -0.034843 -0.034843 0.068826
2 0 0 2 -11.115693 -11.085480 -11.085480 11.055267
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364363 -0.463224 -0.007272 0.000036 0.000054 -0.000009
2 C 1.364363 0.463224 0.007272 -0.000036 -0.000054 0.000010
3 H -2.687435 1.114493 0.011619 0.000022 -0.000046 0.000005
4 H -1.763317 -1.632929 1.639884 -0.000004 0.000000 -0.000010
5 H -1.759941 -1.590305 -1.684624 -0.000011 0.000013 0.000022
6 H 1.759871 1.590513 1.684501 0.000011 -0.000013 -0.000023
7 H 1.763389 1.632721 -1.640014 0.000005 -0.000001 0.000009
8 H 2.687434 -1.114497 -0.011365 -0.000022 0.000046 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 7.16 |
----------------------------------------
| WALL | 0.02 | 7.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -79.80335903 -3.8D-06 0.00005 0.00002 0.00098 0.00189 121.6
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.52495 -0.00005
2 Stretch 1 3 1.08965 -0.00005
3 Stretch 1 4 1.08971 -0.00001
4 Stretch 1 5 1.08968 -0.00002
5 Stretch 2 6 1.08968 -0.00002
6 Stretch 2 7 1.08971 -0.00001
7 Stretch 2 8 1.08965 -0.00005
8 Bend 1 2 6 111.22166 0.00001
9 Bend 1 2 7 111.22474 0.00000
10 Bend 1 2 8 111.22588 0.00001
11 Bend 2 1 3 111.22592 0.00001
12 Bend 2 1 4 111.22472 0.00000
13 Bend 2 1 5 111.22164 0.00001
14 Bend 3 1 4 107.66191 -0.00001
15 Bend 3 1 5 107.66264 -0.00001
16 Bend 4 1 5 107.66412 -0.00001
17 Bend 6 2 7 107.66415 -0.00001
18 Bend 6 2 8 107.66263 -0.00001
19 Bend 7 2 8 107.66190 -0.00001
20 Torsion 3 1 2 6 59.99319 -0.00000
21 Torsion 3 1 2 7 -60.00720 0.00000
22 Torsion 3 1 2 8 179.99242 -0.00000
23 Torsion 4 1 2 6 -60.00721 -0.00000
24 Torsion 4 1 2 7 179.99240 -0.00000
25 Torsion 4 1 2 8 59.99201 -0.00000
26 Torsion 5 1 2 6 179.99245 -0.00000
27 Torsion 5 1 2 7 59.99207 0.00000
28 Torsion 5 1 2 8 -60.00832 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 121.7
Time prior to 1st pass: 121.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033603601 -1.22D+02 1.78D-06 7.16D-08 126.4
d= 0,ls=0.0,diis 2 -79.8033603648 -4.69D-09 4.78D-07 7.75D-09 131.0
Total DFT energy = -79.803360364818
One electron energy = -189.413969786713
Coulomb energy = 80.335813646347
Exchange-Corr. energy = -13.048023482069
Nuclear repulsion energy = 42.322819257616
Numeric. integr. density = 17.999994442321
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052428D+01
MO Center= -5.1D-05, -1.7D-05, -2.0D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400466 1 C s 30 0.400438 2 C s
2 0.320834 1 C s 31 0.320812 2 C s
10 0.033905 1 C s 39 0.033902 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052391D+01
MO Center= 5.1D-05, 1.7D-05, 3.4D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400499 1 C s 30 -0.400527 2 C s
2 0.320818 1 C s 31 -0.320841 2 C s
10 0.043209 1 C s 39 -0.043212 2 C s
Vector 3 Occ=2.000000D+00 E=-8.497026D-01
MO Center= -2.1D-08, -2.3D-07, 4.7D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337582 1 C s 35 0.337582 2 C s
2 -0.121647 1 C s 31 -0.121647 2 C s
10 0.114768 1 C s 39 0.114767 2 C s
1 -0.079809 1 C s 30 -0.079809 2 C s
59 0.055587 3 H s 69 0.055587 4 H s
Vector 4 Occ=2.000000D+00 E=-7.011026D-01
MO Center= 1.1D-07, -1.0D-07, 5.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313370 1 C s 35 -0.313370 2 C s
10 0.122080 1 C s 39 -0.122080 2 C s
2 -0.107113 1 C s 31 0.107113 2 C s
7 -0.078773 1 C px 36 -0.078773 2 C px
60 0.077455 3 H s 70 0.077455 4 H s
Vector 5 Occ=2.000000D+00 E=-5.033194D-01
MO Center= -1.1D-05, 3.3D-05, -2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.184988 1 C pz 38 0.184989 2 C pz
80 -0.157895 5 H s 90 0.157894 6 H s
5 0.128300 1 C pz 34 0.128300 2 C pz
13 0.113545 1 C pz 42 0.113545 2 C pz
79 -0.111467 5 H s 89 0.111466 6 H s
Vector 6 Occ=2.000000D+00 E=-5.033091D-01
MO Center= 1.1D-05, -3.4D-05, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175323 1 C py 37 0.175323 2 C py
60 0.140046 3 H s 110 -0.140055 8 H s
70 -0.133445 4 H s 100 0.133434 7 H s
4 0.121595 1 C py 33 0.121595 2 C py
12 0.107616 1 C py 41 0.107616 2 C py
Vector 7 Occ=2.000000D+00 E=-4.278217D-01
MO Center= 9.2D-08, -1.6D-07, 8.2D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265296 1 C px 36 -0.265296 2 C px
3 0.175227 1 C px 32 -0.175227 2 C px
11 0.170320 1 C px 40 -0.170320 2 C px
8 0.090068 1 C py 37 -0.090068 2 C py
60 -0.075555 3 H s 70 -0.075570 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034555D-01
MO Center= -1.2D-05, 3.6D-05, -3.5D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.190495 1 C pz 38 -0.190496 2 C pz
80 -0.186545 5 H s 90 -0.186542 6 H s
13 0.139992 1 C pz 42 -0.139992 2 C pz
5 0.132152 1 C pz 34 -0.132153 2 C pz
79 -0.131535 5 H s 89 -0.131533 6 H s
Vector 9 Occ=2.000000D+00 E=-4.034484D-01
MO Center= 1.2D-05, -3.6D-05, 3.5D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180510 1 C py 37 -0.180510 2 C py
60 0.172553 3 H s 110 0.172564 8 H s
70 -0.150530 4 H s 100 -0.150514 7 H s
12 0.132655 1 C py 41 -0.132655 2 C py
4 0.125223 1 C py 33 -0.125224 2 C py
Vector 10 Occ=0.000000D+00 E= 1.797684D-03
MO Center= 2.8D-07, -8.5D-07, -3.0D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730572 1 C s 43 2.730583 2 C s
62 -0.987711 3 H s 72 -0.987697 4 H s
82 -0.987413 5 H s 92 -0.987412 6 H s
102 -0.987697 7 H s 112 -0.987711 8 H s
15 -0.303411 1 C px 44 0.303408 2 C px
Vector 11 Occ=0.000000D+00 E= 2.130903D-02
MO Center= -1.2D-07, 3.0D-08, 7.4D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.440818 1 C s 43 -7.440818 2 C s
62 -1.544688 3 H s 72 -1.544272 4 H s
82 -1.544897 5 H s 92 1.544900 6 H s
102 1.544271 7 H s 112 1.544687 8 H s
15 0.754379 1 C px 44 0.754379 2 C px
Vector 12 Occ=0.000000D+00 E= 2.812887D-02
MO Center= 3.2D-05, -9.8D-05, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.569794 3 H s 112 -2.569794 8 H s
72 -2.067915 4 H s 102 2.067913 7 H s
16 -0.749916 1 C py 45 -0.749850 2 C py
82 -0.502320 5 H s 92 0.502324 6 H s
17 0.267880 1 C pz 46 0.268084 2 C pz
Vector 13 Occ=0.000000D+00 E= 2.813096D-02
MO Center= -3.2D-05, 9.8D-05, -1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.677620 5 H s 92 -2.677619 6 H s
72 -1.773785 4 H s 102 1.773789 7 H s
62 -0.904182 3 H s 112 0.904178 8 H s
17 0.791707 1 C pz 46 0.791639 2 C pz
16 0.252570 1 C py 45 0.252764 2 C py
Vector 14 Occ=0.000000D+00 E= 5.903177D-02
MO Center= -2.1D-05, 6.4D-05, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.198744 5 H s 92 4.198560 6 H s
72 -3.301077 4 H s 102 -3.301469 7 H s
17 1.792592 1 C pz 46 -1.792588 2 C pz
62 -0.897649 3 H s 112 -0.897072 8 H s
16 0.327848 1 C py 45 -0.327868 2 C py
Vector 15 Occ=0.000000D+00 E= 5.903650D-02
MO Center= 2.1D-05, -6.6D-05, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.329698 3 H s 112 4.329819 8 H s
72 -2.942552 4 H s 102 -2.942111 7 H s
16 -1.697605 1 C py 45 1.697599 2 C py
82 -1.387176 5 H s 92 -1.387735 6 H s
15 0.574553 1 C px 44 -0.574556 2 C px
Vector 16 Occ=0.000000D+00 E= 8.508565D-02
MO Center= -4.7D-07, -6.9D-08, 1.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.483113 1 C px 44 -1.483109 2 C px
10 -1.110597 1 C s 39 -1.110596 2 C s
14 -0.655438 1 C s 43 -0.655449 2 C s
16 0.503880 1 C py 45 -0.503879 2 C py
6 0.397898 1 C s 35 0.397898 2 C s
Vector 17 Occ=0.000000D+00 E= 9.427423D-02
MO Center= 4.3D-06, -1.4D-05, -6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.670053 1 C pz 46 -3.670117 2 C pz
72 -1.941536 4 H s 102 -1.941379 7 H s
82 1.706788 5 H s 92 1.707019 6 H s
71 -0.864127 4 H s 101 -0.864073 7 H s
81 0.759788 5 H s 91 0.759868 6 H s
Vector 18 Occ=0.000000D+00 E= 9.427778D-02
MO Center= -4.7D-06, 1.5D-05, 6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.474618 1 C py 45 -3.474677 2 C py
62 -2.106886 3 H s 112 -2.106930 8 H s
82 1.256899 5 H s 92 1.256586 6 H s
15 -1.182326 1 C px 44 1.182354 2 C px
61 -0.937558 3 H s 111 -0.937572 8 H s
Vector 19 Occ=0.000000D+00 E= 1.234033D-01
MO Center= -4.8D-06, -1.8D-06, 3.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.452458 1 C s 43 -21.452499 2 C s
15 9.263451 1 C px 44 9.263446 2 C px
16 3.145262 1 C py 45 3.145264 2 C py
62 2.281505 3 H s 72 2.281988 4 H s
82 2.281211 5 H s 92 -2.281204 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360179D-01
MO Center= 8.9D-06, -4.6D-07, -1.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.535005 1 C s 43 8.534989 2 C s
62 -2.060945 3 H s 72 -2.060921 4 H s
82 -2.061010 5 H s 92 -2.061014 6 H s
102 -2.060937 7 H s 112 -2.060971 8 H s
10 -1.864319 1 C s 39 -1.864316 2 C s
Vector 21 Occ=0.000000D+00 E= 1.480024D-01
MO Center= 1.6D-05, -4.7D-05, -5.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.925241 4 H s 102 -4.925547 7 H s
62 -3.373991 3 H s 112 3.372905 8 H s
17 -2.485768 1 C pz 46 -2.487151 2 C pz
16 2.178133 1 C py 45 2.176718 2 C py
82 -1.554407 5 H s 92 1.555796 6 H s
Vector 22 Occ=0.000000D+00 E= 1.480077D-01
MO Center= -1.7D-05, 4.9D-05, 8.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.791950 5 H s 92 -4.791505 6 H s
62 -3.740763 3 H s 112 3.741731 8 H s
16 2.350010 1 C py 45 2.351317 2 C py
17 2.295505 1 C pz 46 2.294013 2 C pz
72 -1.050425 4 H s 102 1.048997 7 H s
Vector 23 Occ=0.000000D+00 E= 1.538647D-01
MO Center= -2.6D-06, -1.5D-06, -3.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.610450 1 C s 43 -31.610435 2 C s
15 5.145673 1 C px 44 5.145674 2 C px
62 -2.483986 3 H s 72 -2.486707 4 H s
82 -2.484311 5 H s 92 2.484303 6 H s
102 2.486703 7 H s 112 2.483986 8 H s
Vector 24 Occ=0.000000D+00 E= 2.091559D-01
MO Center= 8.9D-05, -2.7D-04, 2.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.949839 3 H s 111 -1.950138 8 H s
71 -1.737032 4 H s 101 1.736606 7 H s
12 -1.043746 1 C py 41 -1.043953 2 C py
62 -0.968832 3 H s 112 0.969600 8 H s
72 0.864010 4 H s 102 -0.862922 7 H s
Vector 25 Occ=0.000000D+00 E= 2.091630D-01
MO Center= -8.9D-05, 2.7D-04, -2.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.128707 5 H s 91 -2.128634 6 H s
71 -1.248729 4 H s 101 1.249319 7 H s
13 1.101496 1 C pz 42 1.101714 2 C pz
82 -1.057865 5 H s 92 1.057678 6 H s
61 -0.880374 3 H s 111 0.879710 8 H s
Vector 26 Occ=0.000000D+00 E= 2.373214D-01
MO Center= -1.1D-04, 3.3D-04, 5.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.229195 5 H s 92 3.229388 6 H s
62 -2.603610 3 H s 112 -2.603232 8 H s
81 -2.017111 5 H s 91 -2.017476 6 H s
61 1.626488 3 H s 111 1.625773 8 H s
12 -1.322789 1 C py 41 1.322539 2 C py
Vector 27 Occ=0.000000D+00 E= 2.373236D-01
MO Center= 1.1D-04, -3.3D-04, -5.9D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.367527 4 H s 102 3.367419 7 H s
62 -2.225584 3 H s 112 -2.226029 8 H s
71 -2.103695 4 H s 101 -2.103496 7 H s
13 1.399115 1 C pz 42 -1.398852 2 C pz
61 1.389979 3 H s 111 1.390815 8 H s
Vector 28 Occ=0.000000D+00 E= 2.746028D-01
MO Center= 1.1D-06, 2.9D-07, 6.0D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.326887 1 C s 43 -32.326896 2 C s
10 6.623518 1 C s 39 -6.623521 2 C s
15 6.467472 1 C px 44 6.467471 2 C px
61 -3.319221 3 H s 71 -3.319255 4 H s
81 -3.319404 5 H s 91 3.319411 6 H s
Vector 29 Occ=0.000000D+00 E= 3.119109D-01
MO Center= -1.1D-06, -5.3D-07, -2.1D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.185369 1 C s 43 -9.185345 2 C s
10 7.024872 1 C s 39 -7.024865 2 C s
11 2.814835 1 C px 40 2.814837 2 C px
62 -1.929556 3 H s 72 -1.929530 4 H s
82 -1.929791 5 H s 92 1.929785 6 H s
Vector 30 Occ=0.000000D+00 E= 3.170751D-01
MO Center= 5.7D-07, -6.7D-07, 1.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.562193 1 C s 43 11.562169 2 C s
61 -3.875087 3 H s 71 -3.875018 4 H s
81 -3.874851 5 H s 91 -3.874848 6 H s
101 -3.875017 7 H s 111 -3.875090 8 H s
10 3.355787 1 C s 39 3.355795 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319687D-01
MO Center= 4.0D-08, 1.5D-08, 2.6D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.036579 1 C s 39 6.036579 2 C s
6 -2.678465 1 C s 35 -2.678465 2 C s
14 1.995906 1 C s 43 1.995906 2 C s
29 -1.527352 1 C dzz 58 -1.527353 2 C dzz
27 -1.513256 1 C dyy 56 -1.513255 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.562387D-01
MO Center= -1.2D-05, 3.8D-05, -1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.930407 4 H s 101 1.930230 7 H s
61 1.854092 3 H s 111 -1.854293 8 H s
72 -1.518440 4 H s 102 1.518592 7 H s
62 1.458649 3 H s 112 -1.458479 8 H s
16 -1.445628 1 C py 45 -1.445584 2 C py
Vector 33 Occ=0.000000D+00 E= 4.562540D-01
MO Center= 1.2D-05, -3.7D-05, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.184832 5 H s 91 -2.184846 6 H s
82 1.718890 5 H s 92 -1.718880 6 H s
17 1.525266 1 C pz 46 1.525214 2 C pz
61 -1.158646 3 H s 111 1.158323 8 H s
71 -1.026624 4 H s 101 1.026956 7 H s
Vector 34 Occ=0.000000D+00 E= 4.699171D-01
MO Center= 3.2D-05, -9.5D-05, 3.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.796272 1 C pz 46 -1.796614 2 C pz
13 -1.414500 1 C pz 42 1.414480 2 C pz
16 1.144166 1 C py 45 -1.143689 2 C py
80 -1.015500 5 H s 90 -1.015531 6 H s
81 0.976207 5 H s 91 0.976278 6 H s
Vector 35 Occ=0.000000D+00 E= 4.699295D-01
MO Center= -3.2D-05, 9.4D-05, -3.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.702905 1 C py 45 -1.703221 2 C py
12 -1.340823 1 C py 41 1.340805 2 C py
17 -1.211444 1 C pz 46 1.210946 2 C pz
13 0.953577 1 C pz 42 -0.953606 2 C pz
70 -0.920848 4 H s 100 -0.920685 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651561D-01
MO Center= -2.3D-07, -2.1D-07, 1.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.534906 1 C s 39 -19.534903 2 C s
6 -5.817759 1 C s 35 5.817759 2 C s
24 -3.142314 1 C dxx 53 3.142314 2 C dxx
27 -3.054624 1 C dyy 29 -3.043182 1 C dzz
56 3.054624 2 C dyy 58 3.043182 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.765961D-01
MO Center= -1.7D-05, 5.1D-05, -2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.413286 5 H s 92 1.413288 6 H s
13 1.346312 1 C pz 42 1.346249 2 C pz
80 1.033195 5 H s 90 -1.033196 6 H s
28 -0.873604 1 C dyz 57 0.873669 2 C dyz
81 0.770813 5 H s 91 -0.770819 6 H s
Vector 38 Occ=0.000000D+00 E= 5.766063D-01
MO Center= 1.7D-05, -5.1D-05, 3.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.276261 1 C py 41 1.276198 2 C py
62 1.222219 3 H s 72 -1.226003 4 H s
102 1.225890 7 H s 112 -1.222332 8 H s
60 -0.893487 3 H s 70 0.896011 4 H s
100 -0.896090 7 H s 110 0.893407 8 H s
Vector 39 Occ=0.000000D+00 E= 5.903263D-01
MO Center= -2.2D-07, 1.4D-06, 7.8D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.484998 1 C s 39 10.485005 2 C s
6 -3.130154 1 C s 35 -3.130156 2 C s
61 -1.785477 3 H s 71 -1.785553 4 H s
81 -1.785532 5 H s 91 -1.785538 6 H s
101 -1.785553 7 H s 111 -1.785474 8 H s
Vector 40 Occ=0.000000D+00 E= 6.043203D-01
MO Center= -6.8D-06, 1.9D-05, -1.9D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.157836 1 C pz 42 2.157643 2 C pz
81 1.885698 5 H s 91 -1.885701 6 H s
82 -1.744341 5 H s 92 1.744352 6 H s
71 -1.048355 4 H s 101 1.048188 7 H s
80 0.981128 5 H s 90 -0.981121 6 H s
Vector 41 Occ=0.000000D+00 E= 6.043253D-01
MO Center= 6.8D-06, -2.1D-05, 1.6D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.044745 1 C py 41 2.044566 2 C py
61 -1.693842 3 H s 111 1.693753 8 H s
62 1.567187 3 H s 71 1.570839 4 H s
101 -1.570950 7 H s 112 -1.567093 8 H s
72 -1.453420 4 H s 102 1.453538 7 H s
Vector 42 Occ=0.000000D+00 E= 6.233249D-01
MO Center= -2.1D-06, 4.0D-06, 4.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.733028 1 C py 41 -2.733023 2 C py
61 -2.450905 3 H s 111 -2.450889 8 H s
62 2.198532 3 H s 112 2.198528 8 H s
81 1.356271 5 H s 91 1.356452 6 H s
82 -1.216732 5 H s 92 -1.216903 6 H s
Vector 43 Occ=0.000000D+00 E= 6.233273D-01
MO Center= 2.9D-06, -4.0D-06, -4.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.886677 1 C pz 42 -2.886686 2 C pz
71 -2.198151 4 H s 101 -2.198256 7 H s
81 2.046897 5 H s 91 2.046774 6 H s
72 1.971756 4 H s 102 1.971857 7 H s
82 -1.836242 5 H s 92 -1.836121 6 H s
Vector 44 Occ=0.000000D+00 E= 6.298409D-01
MO Center= -1.6D-09, 2.5D-07, 1.3D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.728869 1 C s 39 -6.728869 2 C s
11 4.963886 1 C px 40 4.963881 2 C px
15 -2.842831 1 C px 44 -2.842829 2 C px
14 -2.030060 1 C s 43 2.030060 2 C s
12 1.685187 1 C py 41 1.685203 2 C py
Vector 45 Occ=0.000000D+00 E= 7.262962D-01
MO Center= 5.1D-07, -3.8D-07, 4.5D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.067717 1 C s 43 7.067721 2 C s
61 -3.043427 3 H s 71 -3.043407 4 H s
81 -3.043390 5 H s 91 -3.043390 6 H s
101 -3.043406 7 H s 111 -3.043429 8 H s
10 2.596672 1 C s 39 2.596670 2 C s
Vector 46 Occ=0.000000D+00 E= 7.622642D-01
MO Center= -3.5D-07, -3.1D-08, 3.2D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.502545 1 C s 43 -22.502541 2 C s
10 -8.469769 1 C s 39 8.469769 2 C s
15 4.277923 1 C px 44 4.277923 2 C px
11 -3.325387 1 C px 40 -3.325388 2 C px
61 -1.970937 3 H s 71 -1.970952 4 H s
Vector 47 Occ=0.000000D+00 E= 8.370256D-01
MO Center= 2.6D-05, -7.6D-05, 4.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.534250 1 C py 41 -1.534230 2 C py
60 -0.963482 3 H s 110 -0.963483 8 H s
70 0.947794 4 H s 100 0.947793 7 H s
13 -0.879341 1 C pz 42 0.879383 2 C pz
25 -0.586555 1 C dxy 54 -0.586504 2 C dxy
Vector 48 Occ=0.000000D+00 E= 8.370456D-01
MO Center= -2.5D-05, 7.5D-05, -4.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.618506 1 C pz 42 -1.618484 2 C pz
80 1.103332 5 H s 90 1.103330 6 H s
12 0.829842 1 C py 41 -0.829884 2 C py
28 -0.708758 1 C dyz 57 -0.708761 2 C dyz
82 -0.611471 5 H s 92 -0.611469 6 H s
Vector 49 Occ=0.000000D+00 E= 8.840239D-01
MO Center= -8.8D-09, -3.5D-07, 4.4D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537631 3 H pz 118 0.537631 8 H pz
87 0.444379 5 H py 97 0.444321 6 H py
77 -0.437431 4 H py 107 -0.437490 7 H py
78 -0.274310 4 H pz 108 -0.274263 7 H pz
88 -0.263359 5 H pz 98 -0.263407 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.562607D-01
MO Center= 2.0D-07, -2.3D-07, 5.7D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548940 3 H pz 118 -0.548940 8 H pz
87 0.453576 5 H py 97 -0.453668 6 H py
77 -0.446711 4 H py 107 0.446618 7 H py
78 -0.280057 4 H pz 108 0.280117 7 H pz
88 -0.268918 5 H pz 98 0.268856 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043116D+00
MO Center= 4.3D-06, -1.5D-05, 3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.635012 3 H s 110 1.634996 8 H s
12 -1.438679 1 C py 41 1.438690 2 C py
25 1.398442 1 C dxy 54 1.398414 2 C dxy
70 -1.098028 4 H s 100 -1.098084 7 H s
29 0.827523 1 C dzz 58 0.827551 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.043122D+00
MO Center= -4.5D-06, 1.5D-05, -3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.930993 1 C dyz 57 1.931031 2 C dyz
80 -1.577882 5 H s 90 -1.577904 6 H s
13 -1.518786 1 C pz 42 1.518801 2 C pz
70 1.254080 4 H s 100 1.254034 7 H s
17 0.762410 1 C pz 46 -0.762388 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.123552D+00
MO Center= 2.1D-07, -6.1D-07, -1.5D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.446863 1 C s 39 -4.446863 2 C s
6 -2.430921 1 C s 35 2.430922 2 C s
29 -1.769430 1 C dzz 58 1.769431 2 C dzz
27 -1.665264 1 C dyy 56 1.665266 2 C dyy
14 1.610035 1 C s 43 -1.610035 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176918D+00
MO Center= 4.6D-08, -2.1D-07, 2.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.015482 1 C s 39 4.015481 2 C s
6 -2.542141 1 C s 35 -2.542141 2 C s
29 -2.302116 1 C dzz 58 -2.302115 2 C dzz
27 -2.087937 1 C dyy 56 -2.087939 2 C dyy
25 1.261682 1 C dxy 54 1.261681 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186648D+00
MO Center= 1.2D-05, -4.4D-05, 1.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.104584 1 C pz 42 -3.104422 2 C pz
12 2.216795 1 C py 41 -2.216989 2 C py
80 1.226621 5 H s 90 1.226689 6 H s
82 -1.043201 5 H s 92 -1.043271 6 H s
81 0.859661 5 H s 91 0.859570 6 H s
Vector 56 Occ=0.000000D+00 E= 1.186679D+00
MO Center= -1.3D-05, 4.8D-05, -1.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.943460 1 C py 41 -2.943334 2 C py
13 -2.346732 1 C pz 42 2.346919 2 C pz
70 1.146213 4 H s 100 1.146017 7 H s
11 -0.986929 1 C px 40 0.986885 2 C px
60 -0.978853 3 H s 72 -0.974688 4 H s
Vector 57 Occ=0.000000D+00 E= 1.195876D+00
MO Center= 2.6D-05, -9.8D-05, 9.7D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.312003 1 C py 41 1.311418 2 C py
76 0.692631 4 H px 106 0.692526 7 H px
61 -0.614036 3 H s 111 0.613813 8 H s
67 -0.557156 3 H py 117 -0.557159 8 H py
13 -0.552505 1 C pz 42 -0.553957 2 C pz
Vector 58 Occ=0.000000D+00 E= 1.195881D+00
MO Center= -2.5D-05, 9.4D-05, -9.7D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.384878 1 C pz 42 1.384350 2 C pz
86 0.749301 5 H px 96 0.749445 6 H px
81 0.658236 5 H s 91 -0.658315 6 H s
80 0.581196 5 H s 90 -0.581217 6 H s
12 0.521226 1 C py 41 0.522575 2 C py
Vector 59 Occ=0.000000D+00 E= 1.234376D+00
MO Center= -2.5D-05, 7.3D-05, -4.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.192806 1 C dxy 54 -1.192414 2 C dxy
70 -1.100315 4 H s 100 1.100192 7 H s
60 1.094518 3 H s 110 -1.094646 8 H s
101 -0.866438 7 H s 61 -0.861921 3 H s
71 0.866146 4 H s 111 0.861623 8 H s
Vector 60 Occ=0.000000D+00 E= 1.234392D+00
MO Center= 2.4D-05, -7.3D-05, 4.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.267051 5 H s 90 -1.267050 6 H s
26 -1.117007 1 C dxz 55 1.116655 2 C dxz
81 -0.997701 5 H s 91 0.997700 6 H s
82 -0.881983 5 H s 92 0.881984 6 H s
28 -0.846422 1 C dyz 57 0.846117 2 C dyz
Vector 61 Occ=0.000000D+00 E= 1.352031D+00
MO Center= 1.5D-07, -6.5D-07, -6.1D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.042316 1 C s 39 -3.042312 2 C s
6 2.914366 1 C s 35 2.914365 2 C s
11 -2.357439 1 C px 40 2.357437 2 C px
24 2.044503 1 C dxx 53 2.044502 2 C dxx
27 1.834793 1 C dyy 56 1.834788 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.369182D+00
MO Center= 1.1D-07, -1.4D-07, 3.0D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.591494 1 C s 39 -8.591495 2 C s
11 4.862736 1 C px 40 4.862737 2 C px
25 1.907065 1 C dxy 54 -1.907063 2 C dxy
24 1.704855 1 C dxx 53 -1.704856 2 C dxx
12 1.651080 1 C py 41 1.651080 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423949D+00
MO Center= 2.3D-05, -6.8D-05, 5.5D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.295369 1 C dxz 55 -1.295657 2 C dxz
81 -1.280357 5 H s 91 1.280277 6 H s
28 -1.242021 1 C dyz 57 1.242313 2 C dyz
77 0.929542 4 H py 107 0.929398 7 H py
27 0.915490 1 C dyy 56 -0.915258 2 C dyy
Vector 64 Occ=0.000000D+00 E= 1.423961D+00
MO Center= -2.3D-05, 6.8D-05, -5.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.251528 4 H s 101 -1.251638 7 H s
28 -1.226043 1 C dyz 57 1.225751 2 C dyz
26 1.184807 1 C dxz 55 -1.184493 2 C dxz
27 -0.963090 1 C dyy 56 0.963310 2 C dyy
61 -0.965997 3 H s 111 0.965748 8 H s
Vector 65 Occ=0.000000D+00 E= 1.466773D+00
MO Center= -1.6D-05, 4.6D-05, -5.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.271616 3 H s 110 -1.271136 8 H s
27 1.248961 1 C dyy 56 1.249003 2 C dyy
66 -1.147833 3 H px 116 1.147662 8 H px
70 1.020691 4 H s 100 1.021630 7 H s
8 1.000675 1 C py 37 -1.000415 2 C py
Vector 66 Occ=0.000000D+00 E= 1.466787D+00
MO Center= 1.6D-05, -4.6D-05, 6.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.778218 1 C dxz 55 1.778439 2 C dxz
28 -1.473253 1 C dyz 57 -1.473096 2 C dyz
80 1.323512 5 H s 90 1.323773 6 H s
9 1.056241 1 C pz 38 -1.055966 2 C pz
13 0.995888 1 C pz 42 -0.995454 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.501851D+00
MO Center= -7.0D-06, 1.8D-05, 4.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.862200 5 H s 90 3.862162 6 H s
28 3.512655 1 C dyz 57 -3.512632 2 C dyz
13 -2.488791 1 C pz 42 -2.488366 2 C pz
60 1.929532 3 H s 70 1.930957 4 H s
100 -1.930466 7 H s 110 -1.930091 8 H s
Vector 68 Occ=0.000000D+00 E= 1.501870D+00
MO Center= 7.6D-06, -1.9D-05, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.344613 3 H s 70 -3.343848 4 H s
100 3.344178 7 H s 110 -3.344288 8 H s
12 -2.358832 1 C py 41 -2.358425 2 C py
28 -2.118946 1 C dyz 57 2.118975 2 C dyz
25 2.009199 1 C dxy 54 -2.009296 2 C dxy
Vector 69 Occ=0.000000D+00 E= 1.508486D+00
MO Center= -2.8D-07, 1.0D-06, -1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.616760 1 C s 39 6.616759 2 C s
6 -3.047384 1 C s 35 -3.047384 2 C s
29 -2.750192 1 C dzz 58 -2.750188 2 C dzz
27 -2.724007 1 C dyy 56 -2.724010 2 C dyy
14 -2.708814 1 C s 43 -2.708814 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538302D+00
MO Center= 2.4D-07, -5.4D-07, -6.6D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.039153 1 C s 39 -16.039154 2 C s
6 -6.481776 1 C s 35 6.481777 2 C s
24 -5.031048 1 C dxx 53 5.031048 2 C dxx
27 -4.968944 1 C dyy 29 -4.960333 1 C dzz
56 4.968944 2 C dyy 58 4.960335 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.611783D+00
MO Center= 1.5D-06, -3.4D-06, 3.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.507891 1 C dxy 54 3.507906 2 C dxy
60 2.188940 3 H s 110 2.188897 8 H s
80 -1.652921 5 H s 90 -1.653094 6 H s
67 -1.513076 3 H py 117 1.513040 8 H py
12 -1.462473 1 C py 41 1.462496 2 C py
Vector 72 Occ=0.000000D+00 E= 1.611792D+00
MO Center= -1.1D-06, 2.6D-06, -1.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.078014 1 C dxz 55 4.078075 2 C dxz
70 2.218423 4 H s 100 2.218608 7 H s
80 -1.572673 5 H s 90 -1.572335 6 H s
28 1.557493 1 C dyz 57 1.557426 2 C dyz
13 -1.545387 1 C pz 42 1.545426 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.614766D+00
MO Center= -5.4D-07, 5.7D-07, 1.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.469228 1 C s 43 -11.469226 2 C s
6 6.526229 1 C s 35 -6.526228 2 C s
10 -6.132120 1 C s 39 6.132121 2 C s
29 3.754545 1 C dzz 58 -3.754546 2 C dzz
27 3.661593 1 C dyy 56 -3.661596 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674905D+00
MO Center= 3.5D-07, -8.5D-08, 1.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.098968 1 C s 39 6.098967 2 C s
14 3.852639 1 C s 43 3.852641 2 C s
61 -2.441691 3 H s 71 -2.441643 4 H s
81 -2.441903 5 H s 91 -2.441903 6 H s
101 -2.441643 7 H s 111 -2.441693 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533814D+00
MO Center= -1.3D-05, 3.9D-05, -3.8D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.398998 4 H s 100 2.399137 7 H s
60 -1.876086 3 H s 110 -1.875788 8 H s
12 1.142348 1 C py 41 -1.142139 2 C py
13 -1.057741 1 C pz 42 1.057995 2 C pz
69 -0.805767 4 H s 99 -0.805828 7 H s
Vector 76 Occ=0.000000D+00 E= 2.533822D+00
MO Center= 1.3D-05, -3.9D-05, 3.8D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.468397 5 H s 90 2.468306 6 H s
60 -1.686946 3 H s 110 -1.687274 8 H s
13 1.204599 1 C pz 42 -1.204378 2 C pz
12 0.999570 1 C py 41 -0.999809 2 C py
79 -0.829065 5 H s 89 -0.829024 6 H s
Vector 77 Occ=0.000000D+00 E= 2.808222D+00
MO Center= -1.7D-05, 5.1D-05, 3.7D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.394747 4 H s 100 -2.394874 7 H s
60 -1.658580 3 H s 110 1.658164 8 H s
69 -0.962519 4 H s 99 0.962568 7 H s
13 -0.894709 1 C pz 42 -0.895234 2 C pz
12 0.798199 1 C py 41 0.797672 2 C py
Vector 78 Occ=0.000000D+00 E= 2.808238D+00
MO Center= 1.7D-05, -4.8D-05, -3.2D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.339372 5 H s 90 -2.339214 6 H s
60 -1.807723 3 H s 110 1.808091 8 H s
79 -0.940469 5 H s 89 0.940408 6 H s
12 0.845809 1 C py 41 0.846306 2 C py
13 0.841442 1 C pz 42 0.840886 2 C pz
Vector 79 Occ=0.000000D+00 E= 2.874283D+00
MO Center= -4.2D-06, -1.6D-06, 1.7D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.346393 1 C s 43 -6.346386 2 C s
60 3.227662 3 H s 70 3.227508 4 H s
80 3.228691 5 H s 90 -3.228681 6 H s
100 -3.227499 7 H s 110 -3.227652 8 H s
6 -3.147860 1 C s 35 3.147858 2 C s
Vector 80 Occ=0.000000D+00 E= 2.877317D+00
MO Center= 5.3D-06, -1.8D-06, -1.6D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.266269 1 C s 39 2.266277 2 C s
60 -1.797102 3 H s 70 -1.797034 4 H s
80 -1.796940 5 H s 90 -1.796949 6 H s
100 -1.797045 7 H s 110 -1.797134 8 H s
14 -1.418535 1 C s 43 -1.418569 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039623D+00
MO Center= 8.2D-08, -1.8D-07, 8.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.075302 1 C s 39 -1.075302 2 C s
7 0.980651 1 C px 36 -0.980651 2 C px
60 0.953664 3 H s 70 0.953852 4 H s
80 0.953382 5 H s 90 0.953382 6 H s
100 0.953852 7 H s 110 0.953665 8 H s
Vector 82 Occ=0.000000D+00 E= 3.232225D+00
MO Center= -1.2D-07, 8.9D-06, -5.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.617621 4 H s 100 -1.617824 7 H s
60 1.600903 3 H s 110 1.600701 8 H s
12 -1.025420 1 C py 41 1.025245 2 C py
25 0.838717 1 C dxy 54 0.838593 2 C dxy
13 0.620624 1 C pz 42 -0.620955 2 C pz
Vector 83 Occ=0.000000D+00 E= 3.232265D+00
MO Center= 2.3D-06, -1.0D-05, 5.5D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.858380 5 H s 90 1.858376 6 H s
13 1.081820 1 C pz 42 -1.081627 2 C pz
28 -0.956730 1 C dyz 57 -0.956688 2 C dyz
60 -0.943215 3 H s 110 -0.943572 8 H s
70 -0.914449 4 H s 100 -0.914085 7 H s
Vector 84 Occ=0.000000D+00 E= 3.255455D+00
MO Center= -8.3D-06, 1.6D-05, -9.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.187738 1 C dxy 54 -1.187587 2 C dxy
60 1.136106 3 H s 70 -1.136561 4 H s
100 1.136641 7 H s 110 -1.136015 8 H s
19 -0.789892 1 C dxy 48 0.789809 2 C dxy
28 -0.761740 1 C dyz 57 0.761787 2 C dyz
Vector 85 Occ=0.000000D+00 E= 3.255479D+00
MO Center= 6.2D-06, -1.5D-05, 9.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.311894 5 H s 90 1.311896 6 H s
28 1.285617 1 C dyz 57 -1.285603 2 C dyz
26 0.740119 1 C dxz 55 -0.739915 2 C dxz
22 -0.719208 1 C dyz 51 0.719208 2 C dyz
25 0.671819 1 C dxy 54 -0.672078 2 C dxy
Vector 86 Occ=0.000000D+00 E= 3.460484D+00
MO Center= -8.1D-07, 1.5D-06, -1.1D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.829627 1 C dyy 56 -0.829963 2 C dyy
28 0.752018 1 C dyz 57 -0.751685 2 C dyz
29 -0.712451 1 C dzz 58 0.712648 2 C dzz
26 -0.617845 1 C dxz 55 0.616828 2 C dxz
21 -0.564004 1 C dyy 50 0.564221 2 C dyy
Vector 87 Occ=0.000000D+00 E= 3.460523D+00
MO Center= 1.5D-06, -2.8D-06, 1.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.161861 1 C dyz 57 -1.162093 2 C dyz
26 -1.032425 1 C dxz 55 1.033028 2 C dxz
20 0.841831 1 C dxz 49 -0.842164 2 C dxz
22 -0.602730 1 C dyz 51 0.602957 2 C dyz
27 -0.498427 1 C dyy 56 0.497881 2 C dyy
Vector 88 Occ=0.000000D+00 E= 3.460866D+00
MO Center= -5.4D-08, 7.7D-07, -2.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.345097 1 C s 39 -5.345097 2 C s
11 3.393266 1 C px 40 3.393252 2 C px
7 1.567691 1 C px 36 1.567686 2 C px
24 1.471677 1 C dxx 53 -1.471663 2 C dxx
25 1.365335 1 C dxy 54 -1.365364 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562060D+00
MO Center= -3.7D-06, 1.1D-05, -6.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.504599 1 C py 41 -1.504165 2 C py
26 -1.098088 1 C dxz 55 -1.097148 2 C dxz
25 1.037665 1 C dxy 54 1.038011 2 C dxy
27 0.986293 1 C dyy 56 0.986520 2 C dyy
13 -0.881118 1 C pz 42 0.881942 2 C pz
Vector 90 Occ=0.000000D+00 E= 3.562099D+00
MO Center= 3.5D-06, -1.1D-05, 6.6D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.953276 1 C dxz 55 1.953799 2 C dxz
13 1.587210 1 C pz 42 -1.586755 2 C pz
20 -1.080361 1 C dxz 49 -1.080572 2 C dxz
80 0.881577 5 H s 90 0.881588 6 H s
12 0.831578 1 C py 41 -0.832359 2 C py
Vector 91 Occ=0.000000D+00 E= 3.633675D+00
MO Center= 6.5D-06, -1.4D-05, 6.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.944751 4 H s 100 1.945192 7 H s
60 -1.783426 3 H s 110 -1.782868 8 H s
8 1.752386 1 C py 37 -1.751806 2 C py
9 -1.227572 1 C pz 38 1.228507 2 C pz
25 -1.208795 1 C dxy 54 -1.208393 2 C dxy
Vector 92 Occ=0.000000D+00 E= 3.633718D+00
MO Center= -5.5D-06, 1.4D-05, -5.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.149765 5 H s 90 2.149686 6 H s
9 1.848567 1 C pz 38 -1.847935 2 C pz
60 -1.218102 3 H s 110 -1.218949 8 H s
8 1.158839 1 C py 37 -1.159737 2 C py
28 -1.100004 1 C dyz 57 -1.099505 2 C dyz
Vector 93 Occ=0.000000D+00 E= 3.643990D+00
MO Center= -4.4D-07, 9.5D-07, 9.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.586065 1 C s 35 3.586065 2 C s
60 -2.595868 3 H s 70 -2.595580 4 H s
80 -2.599657 5 H s 90 -2.599624 6 H s
100 -2.595584 7 H s 110 -2.595897 8 H s
29 2.195337 1 C dzz 58 2.195327 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670190D+00
MO Center= -2.2D-06, 1.3D-05, -3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.941182 1 C dyz 57 -2.941120 2 C dyz
80 -2.898827 5 H s 90 2.899229 6 H s
9 -2.564517 1 C pz 38 -2.564346 2 C pz
70 2.416084 4 H s 100 -2.415412 7 H s
13 -1.814187 1 C pz 42 -1.813969 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.670196D+00
MO Center= 1.8D-06, -1.4D-05, 3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.068685 3 H s 110 -3.068489 8 H s
8 -2.428991 1 C py 37 -2.428819 2 C py
25 2.051666 1 C dxy 54 -2.051657 2 C dxy
70 -1.952642 4 H s 100 1.953474 7 H s
12 -1.718339 1 C py 41 -1.718134 2 C py
Vector 96 Occ=0.000000D+00 E= 3.785432D+00
MO Center= 3.8D-07, -3.6D-07, 1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515177 3 H pz 115 0.515177 8 H pz
84 0.425823 5 H py 94 0.425754 6 H py
74 -0.419142 4 H py 104 -0.419213 7 H py
68 -0.364445 3 H pz 118 -0.364442 8 H pz
87 -0.301105 5 H py 97 -0.301261 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863321D+00
MO Center= -1.7D-07, -3.0D-07, 1.5D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522299 3 H pz 115 -0.522300 8 H pz
84 0.431623 5 H py 94 -0.431604 6 H py
74 -0.424967 4 H py 104 0.424987 7 H py
68 -0.394845 3 H pz 118 0.394847 8 H pz
87 -0.326398 5 H py 97 0.326321 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981296D+00
MO Center= 4.9D-06, -1.5D-05, -2.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.650259 1 C s 43 -6.650259 2 C s
11 -2.013674 1 C px 40 -2.013682 2 C px
10 -1.642346 1 C s 39 1.642346 2 C s
15 1.498316 1 C px 44 1.498316 2 C px
7 -1.444341 1 C px 36 -1.444359 2 C px
Vector 99 Occ=0.000000D+00 E= 3.986561D+00
MO Center= -4.3D-05, 1.3D-04, -5.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.921629 4 H s 100 0.921362 7 H s
60 -0.847718 3 H s 110 -0.848070 8 H s
8 0.779534 1 C py 37 -0.779655 2 C py
67 0.560558 3 H py 117 -0.560523 8 H py
73 0.547630 4 H px 103 -0.547728 7 H px
Vector 100 Occ=0.000000D+00 E= 3.986605D+00
MO Center= 3.8D-05, -1.1D-04, 5.7D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.021813 5 H s 90 1.021885 6 H s
9 0.822368 1 C pz 38 -0.822474 2 C pz
83 0.593627 5 H px 93 -0.593643 6 H px
60 -0.574789 3 H s 110 -0.574205 8 H s
88 0.564288 5 H pz 98 -0.564267 6 H pz
Vector 101 Occ=0.000000D+00 E= 4.043009D+00
MO Center= -4.1D-05, 1.2D-04, -8.2D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.588230 3 H px 76 0.590358 4 H px
106 0.590389 7 H px 116 -0.588256 8 H px
73 -0.562266 4 H px 103 -0.562389 7 H px
12 0.539637 1 C py 41 0.539738 2 C py
63 0.495804 3 H px 113 0.495706 8 H px
Vector 102 Occ=0.000000D+00 E= 4.043030D+00
MO Center= 4.1D-05, -1.2D-04, 8.2D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.677807 5 H px 96 -0.677824 6 H px
83 0.653118 5 H px 93 0.653147 6 H px
20 0.586594 1 C dxz 49 -0.586548 2 C dxz
13 -0.569581 1 C pz 42 -0.569690 2 C pz
26 -0.524073 1 C dxz 55 0.524080 2 C dxz
Vector 103 Occ=0.000000D+00 E= 4.090332D+00
MO Center= 2.3D-06, -6.0D-06, 4.5D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.564121 5 H py 94 0.564078 6 H py
87 -0.542952 5 H py 97 -0.542884 6 H py
12 0.463162 1 C py 41 0.463108 2 C py
8 -0.364156 1 C py 37 -0.364076 2 C py
27 -0.353609 1 C dyy 29 0.351971 1 C dzz
Vector 104 Occ=0.000000D+00 E= 4.090341D+00
MO Center= -2.5D-06, 5.7D-06, -4.3D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.624094 1 C dyz 57 -0.624095 2 C dyz
65 0.611844 3 H pz 115 0.611819 8 H pz
68 -0.584243 3 H pz 118 -0.584204 8 H pz
13 0.488720 1 C pz 42 0.488662 2 C pz
74 0.479905 4 H py 104 0.479970 7 H py
Vector 105 Occ=0.000000D+00 E= 4.176820D+00
MO Center= 4.1D-06, -1.3D-05, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.932535 1 C py 41 -0.932491 2 C py
87 -0.592877 5 H py 97 0.592855 6 H py
84 0.555267 5 H py 94 -0.555245 6 H py
77 -0.488974 4 H py 107 0.488952 7 H py
8 -0.430603 1 C py 37 0.430579 2 C py
Vector 106 Occ=0.000000D+00 E= 4.176829D+00
MO Center= -1.8D-06, 6.8D-06, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.984378 1 C pz 42 -0.984343 2 C pz
68 -0.685353 3 H pz 118 0.685336 8 H pz
65 0.669728 3 H pz 115 -0.669716 8 H pz
26 -0.597469 1 C dxz 55 -0.597459 2 C dxz
9 -0.454544 1 C pz 38 0.454531 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.177880D+00
MO Center= -1.4D-06, 4.3D-06, -2.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.903509 1 C s 39 -0.903509 2 C s
7 -0.726330 1 C px 36 -0.726323 2 C px
24 -0.653936 1 C dxx 53 0.653931 2 C dxx
11 0.510147 1 C px 40 0.510132 2 C px
73 0.475745 4 H px 83 0.475987 5 H px
Vector 108 Occ=0.000000D+00 E= 4.286244D+00
MO Center= -1.7D-08, -3.4D-07, 7.8D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.644860 1 C s 43 1.644859 2 C s
11 -1.036148 1 C px 40 1.036147 2 C px
61 -0.872740 3 H s 71 -0.872715 4 H s
81 -0.872702 5 H s 91 -0.872702 6 H s
101 -0.872715 7 H s 111 -0.872740 8 H s
Vector 109 Occ=0.000000D+00 E= 4.332025D+00
MO Center= 1.1D-07, -2.5D-07, 1.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.659157 1 C s 43 1.659158 2 C s
10 1.031303 1 C s 39 1.031302 2 C s
60 -0.963635 3 H s 70 -0.963641 4 H s
80 -0.963747 5 H s 90 -0.963747 6 H s
100 -0.963641 7 H s 110 -0.963636 8 H s
Vector 110 Occ=0.000000D+00 E= 4.802867D+00
MO Center= 1.8D-07, -4.2D-07, 7.6D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.528438 1 C s 43 -2.528438 2 C s
7 1.552040 1 C px 36 1.552041 2 C px
24 1.178588 1 C dxx 53 -1.178588 2 C dxx
6 1.082556 1 C s 35 -1.082556 2 C s
27 0.702577 1 C dyy 56 -0.702577 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.999244D+00
MO Center= 4.3D-05, -1.3D-04, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.995398 1 C py 37 0.995518 2 C py
60 -0.950509 3 H s 110 0.950602 8 H s
70 0.876203 4 H s 100 -0.876082 7 H s
19 -0.727899 1 C dxy 48 0.728087 2 C dxy
64 0.525255 3 H py 114 0.525380 8 H py
Vector 112 Occ=0.000000D+00 E= 4.999313D+00
MO Center= -4.4D-05, 1.3D-04, -1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.050369 1 C pz 38 1.050496 2 C pz
80 1.054587 5 H s 90 -1.054571 6 H s
22 -0.920075 1 C dyz 51 0.920411 2 C dyz
85 0.614610 5 H pz 95 0.614544 6 H pz
70 -0.591797 4 H s 100 0.591975 7 H s
Vector 113 Occ=0.000000D+00 E= 5.054937D+00
MO Center= 4.9D-05, -1.4D-04, 9.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.844751 1 C py 37 -0.844985 2 C py
19 -0.763481 1 C dxy 48 -0.763664 2 C dxy
22 0.507121 1 C dyz 51 0.506540 2 C dyz
75 -0.494788 4 H pz 105 0.494663 7 H pz
60 -0.471491 3 H s 64 0.472095 3 H py
Vector 114 Occ=0.000000D+00 E= 5.055025D+00
MO Center= -4.8D-05, 1.4D-04, -9.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.921693 1 C dyz 51 -0.922018 2 C dyz
9 0.891444 1 C pz 38 -0.891693 2 C pz
85 0.588906 5 H pz 95 -0.588855 6 H pz
80 0.534260 5 H s 90 0.534239 6 H s
81 -0.473897 5 H s 91 -0.473890 6 H s
Vector 115 Occ=0.000000D+00 E= 8.801300D+00
MO Center= 7.2D-06, 2.3D-06, 1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.038616 1 C s 35 5.038657 2 C s
10 4.726031 1 C s 39 4.726091 2 C s
18 -2.332164 1 C dxx 47 -2.332186 2 C dxx
21 -2.294059 1 C dyy 23 -2.289099 1 C dzz
50 -2.294081 2 C dyy 52 -2.289122 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819383D+00
MO Center= -7.1D-06, -2.5D-06, 3.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197186 1 C s 39 -6.197140 2 C s
6 4.315717 1 C s 35 -4.315668 2 C s
21 -2.272208 1 C dyy 23 -2.280971 1 C dzz
50 2.272186 2 C dyy 52 2.280949 2 C dzz
18 -2.204958 1 C dxx 47 2.204936 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472858D+01
MO Center= -2.5D-07, -1.7D-07, 7.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509272 1 C s 39 5.509269 2 C s
6 4.488135 1 C s 35 4.488134 2 C s
2 -3.163845 1 C s 31 -3.163844 2 C s
18 -1.954537 1 C dxx 47 -1.954536 2 C dxx
21 -1.902963 1 C dyy 23 -1.896243 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500107D+01
MO Center= 3.2D-07, 6.6D-09, 7.1D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348666 1 C s 39 -7.348668 2 C s
6 3.485800 1 C s 35 -3.485802 2 C s
2 -3.179369 1 C s 31 3.179371 2 C s
29 -2.236739 1 C dzz 58 2.236739 2 C dzz
27 -2.222093 1 C dyy 56 2.222094 2 C dyy
center of mass
--------------
x = 0.00000009 y = -0.00000022 z = 0.00000014
moments of inertia (a.u.)
------------------
29.271104385103 -20.576577715434 -0.322329769907
-20.576577715434 82.888637309442 -0.109540258827
-0.322329769907 -0.109540258827 89.872970597452
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.000000 -0.000001 -0.000001 0.000002
1 0 1 0 -0.000000 0.000002 0.000002 -0.000005
1 0 0 1 -0.000000 -0.000001 -0.000001 0.000002
2 2 0 0 -11.568127 -30.382043 -30.382043 49.195959
2 1 1 0 -0.153670 -6.551714 -6.551714 12.949757
2 1 0 1 -0.002507 -0.102631 -0.102631 0.202755
2 0 2 0 -11.167876 -13.309773 -13.309773 15.451670
2 0 1 1 -0.000782 -0.034861 -0.034861 0.068940
2 0 0 2 -11.115602 -11.085922 -11.085922 11.056242
Line search:
step= 1.00 grad=-3.1D-08 hess=-1.3D-06 energy= -79.803360 mode=accept
new step= 1.00 predicted energy= -79.803360
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.72201086 -0.24514548 -0.00384345
2 C 6.0000 0.72201093 0.24514531 0.00384359
3 H 1.0000 -1.42213483 0.58985085 0.00615716
4 H 1.0000 -0.93306541 -0.86411911 0.86782507
5 H 1.0000 -0.93126773 -0.84157671 -0.89150704
6 H 1.0000 0.93123167 0.84168500 0.89144282
7 H 1.0000 0.93310249 0.86401161 -0.86789211
8 H 1.0000 1.42213429 -0.58985313 -0.00602550
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.3228192576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000017467 -0.0000047405 0.0000024201
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 131.5
Time prior to 1st pass: 131.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033603654 -1.22D+02 3.39D-07 2.74D-09 136.1
d= 0,ls=0.0,diis 2 -79.8033603655 -5.27D-11 1.64D-07 2.36D-09 140.8
Total DFT energy = -79.803360365466
One electron energy = -189.414076148775
Coulomb energy = 80.335931723297
Exchange-Corr. energy = -13.048035197604
Nuclear repulsion energy = 42.322819257616
Numeric. integr. density = 17.999994442301
Total iterative time = 9.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052426D+01
MO Center= 2.4D-05, 8.1D-06, 2.0D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400446 1 C s 30 0.400459 2 C s
2 0.320818 1 C s 31 0.320828 2 C s
10 0.033903 1 C s 39 0.033905 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052389D+01
MO Center= -2.4D-05, -8.3D-06, -5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400520 1 C s 30 -0.400506 2 C s
2 0.320835 1 C s 31 -0.320824 2 C s
10 0.043211 1 C s 39 -0.043210 2 C s
Vector 3 Occ=2.000000D+00 E=-8.496940D-01
MO Center= 4.0D-08, -2.1D-07, 4.6D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337579 1 C s 35 0.337579 2 C s
2 -0.121647 1 C s 31 -0.121647 2 C s
10 0.114768 1 C s 39 0.114768 2 C s
1 -0.079809 1 C s 30 -0.079809 2 C s
59 0.055588 3 H s 69 0.055588 4 H s
Vector 4 Occ=2.000000D+00 E=-7.010962D-01
MO Center= 6.9D-08, -1.2D-07, 5.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313367 1 C s 35 -0.313367 2 C s
10 0.122080 1 C s 39 -0.122080 2 C s
2 -0.107113 1 C s 31 0.107113 2 C s
7 -0.078773 1 C px 36 -0.078773 2 C px
60 0.077456 3 H s 70 0.077456 4 H s
Vector 5 Occ=2.000000D+00 E=-5.033132D-01
MO Center= -1.1D-05, 3.3D-05, -2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185611 1 C pz 38 0.185612 2 C pz
80 -0.157849 5 H s 90 0.157848 6 H s
5 0.128732 1 C pz 34 0.128733 2 C pz
13 0.113928 1 C pz 42 0.113928 2 C pz
79 -0.111434 5 H s 89 0.111433 6 H s
Vector 6 Occ=2.000000D+00 E=-5.033027D-01
MO Center= 1.1D-05, -3.3D-05, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175911 1 C py 37 0.175911 2 C py
60 0.140533 3 H s 110 -0.140542 8 H s
70 -0.132877 4 H s 100 0.132866 7 H s
4 0.122002 1 C py 33 0.122002 2 C py
12 0.107978 1 C py 41 0.107978 2 C py
Vector 7 Occ=2.000000D+00 E=-4.278124D-01
MO Center= 7.8D-08, -1.6D-07, 8.4D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265294 1 C px 36 -0.265294 2 C px
3 0.175226 1 C px 32 -0.175226 2 C px
11 0.170321 1 C px 40 -0.170322 2 C px
8 0.090070 1 C py 37 -0.090070 2 C py
60 -0.075553 3 H s 70 -0.075571 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034500D-01
MO Center= -1.2D-05, 3.5D-05, -3.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.191530 1 C pz 38 -0.191531 2 C pz
80 -0.186237 5 H s 90 -0.186233 6 H s
13 0.140753 1 C pz 42 -0.140754 2 C pz
5 0.132870 1 C pz 34 -0.132871 2 C pz
79 -0.131317 5 H s 89 -0.131315 6 H s
Vector 9 Occ=2.000000D+00 E=-4.034427D-01
MO Center= 1.2D-05, -3.5D-05, 3.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181485 1 C py 37 -0.181485 2 C py
60 0.173525 3 H s 110 0.173536 8 H s
70 -0.149024 4 H s 100 -0.149007 7 H s
12 0.133373 1 C py 41 -0.133373 2 C py
4 0.125900 1 C py 33 -0.125900 2 C py
Vector 10 Occ=0.000000D+00 E= 1.798304D-03
MO Center= 4.1D-07, -7.8D-07, -3.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730592 1 C s 43 2.730603 2 C s
62 -0.987715 3 H s 72 -0.987702 4 H s
82 -0.987418 5 H s 92 -0.987418 6 H s
102 -0.987702 7 H s 112 -0.987716 8 H s
15 -0.303412 1 C px 44 0.303409 2 C px
Vector 11 Occ=0.000000D+00 E= 2.130948D-02
MO Center= -2.2D-07, 5.4D-09, 7.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.440835 1 C s 43 -7.440835 2 C s
62 -1.544667 3 H s 72 -1.544292 4 H s
82 -1.544908 5 H s 92 1.544911 6 H s
102 1.544291 7 H s 112 1.544666 8 H s
15 0.754382 1 C px 44 0.754382 2 C px
Vector 12 Occ=0.000000D+00 E= 2.812941D-02
MO Center= 3.2D-05, -9.9D-05, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.568330 3 H s 112 -2.568330 8 H s
72 -2.070817 4 H s 102 2.070815 7 H s
16 -0.749506 1 C py 45 -0.749440 2 C py
82 -0.497900 5 H s 92 0.497903 6 H s
17 0.269183 1 C pz 46 0.269388 2 C pz
Vector 13 Occ=0.000000D+00 E= 2.813145D-02
MO Center= -3.2D-05, 9.9D-05, -1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.678445 5 H s 92 -2.678444 6 H s
72 -1.770390 4 H s 102 1.770394 7 H s
62 -0.908412 3 H s 112 0.908409 8 H s
17 0.791269 1 C pz 46 0.791201 2 C pz
16 0.253804 1 C py 45 0.253998 2 C py
Vector 14 Occ=0.000000D+00 E= 5.903221D-02
MO Center= -2.0D-05, 6.3D-05, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.194508 5 H s 92 4.194322 6 H s
72 -3.309995 4 H s 102 -3.310386 7 H s
17 1.793636 1 C pz 46 -1.793632 2 C pz
62 -0.884498 3 H s 112 -0.883921 8 H s
16 0.322690 1 C py 45 -0.322710 2 C py
Vector 15 Occ=0.000000D+00 E= 5.903699D-02
MO Center= 2.1D-05, -6.5D-05, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.332413 3 H s 112 4.332532 8 H s
72 -2.932512 4 H s 102 -2.932070 7 H s
16 -1.698590 1 C py 45 1.698584 2 C py
82 -1.399919 5 H s 92 -1.400477 6 H s
15 0.574919 1 C px 44 -0.574922 2 C px
Vector 16 Occ=0.000000D+00 E= 8.508629D-02
MO Center= -4.4D-07, -5.9D-08, 9.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.483114 1 C px 44 -1.483110 2 C px
10 -1.110594 1 C s 39 -1.110593 2 C s
14 -0.655487 1 C s 43 -0.655498 2 C s
16 0.503906 1 C py 45 -0.503905 2 C py
6 0.397901 1 C s 35 0.397901 2 C s
Vector 17 Occ=0.000000D+00 E= 9.427484D-02
MO Center= 4.4D-06, -1.4D-05, -6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.669389 1 C pz 46 -3.669454 2 C pz
72 -1.942825 4 H s 102 -1.942669 7 H s
82 1.704936 5 H s 92 1.705167 6 H s
71 -0.864685 4 H s 101 -0.864631 7 H s
81 0.758949 5 H s 91 0.759028 6 H s
Vector 18 Occ=0.000000D+00 E= 9.427820D-02
MO Center= -4.8D-06, 1.6D-05, 6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.473974 1 C py 45 -3.474034 2 C py
62 -2.106548 3 H s 112 -2.106593 8 H s
82 1.259457 5 H s 92 1.259145 6 H s
15 -1.182144 1 C px 44 1.182172 2 C px
61 -0.937397 3 H s 111 -0.937411 8 H s
Vector 19 Occ=0.000000D+00 E= 1.234038D-01
MO Center= -4.8D-06, -1.8D-06, 3.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.452629 1 C s 43 -21.452669 2 C s
15 9.263494 1 C px 44 9.263489 2 C px
16 3.145265 1 C py 45 3.145267 2 C py
62 2.281514 3 H s 72 2.281971 4 H s
82 2.281196 5 H s 92 -2.281189 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360192D-01
MO Center= 9.0D-06, -3.9D-07, -1.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.535046 1 C s 43 8.535034 2 C s
62 -2.060946 3 H s 72 -2.060929 4 H s
82 -2.061020 5 H s 92 -2.061024 6 H s
102 -2.060945 7 H s 112 -2.060972 8 H s
10 -1.864339 1 C s 39 -1.864336 2 C s
Vector 21 Occ=0.000000D+00 E= 1.480030D-01
MO Center= 1.6D-05, -4.7D-05, -5.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.915570 4 H s 102 -4.915889 7 H s
62 -3.407658 3 H s 112 3.406581 8 H s
17 -2.464905 1 C pz 46 -2.466302 2 C pz
16 2.199293 1 C py 45 2.197889 2 C py
82 -1.510963 5 H s 92 1.512356 6 H s
Vector 22 Occ=0.000000D+00 E= 1.480083D-01
MO Center= -1.7D-05, 4.9D-05, 7.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.805829 5 H s 92 -4.805397 6 H s
62 -3.710076 3 H s 112 3.711054 8 H s
16 2.330215 1 C py 45 2.331535 2 C py
17 2.317900 1 C pz 46 2.316420 2 C pz
72 -1.094922 4 H s 102 1.093497 7 H s
Vector 23 Occ=0.000000D+00 E= 1.538657D-01
MO Center= -2.7D-06, -1.5D-06, -3.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.610463 1 C s 43 -31.610447 2 C s
15 5.145622 1 C px 44 5.145623 2 C px
62 -2.484056 3 H s 72 -2.486683 4 H s
82 -2.484338 5 H s 92 2.484330 6 H s
102 2.486679 7 H s 112 2.484055 8 H s
Vector 24 Occ=0.000000D+00 E= 2.091587D-01
MO Center= 9.1D-05, -2.7D-04, 2.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.941770 3 H s 111 -1.942075 8 H s
71 -1.748325 4 H s 101 1.747906 7 H s
12 -1.039587 1 C py 41 -1.039798 2 C py
62 -0.964827 3 H s 112 0.965611 8 H s
72 0.869609 4 H s 102 -0.868536 7 H s
Vector 25 Occ=0.000000D+00 E= 2.091657D-01
MO Center= -9.0D-05, 2.7D-04, -2.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.130573 5 H s 91 -2.130507 6 H s
71 -1.232907 4 H s 101 1.233500 7 H s
13 1.097088 1 C pz 42 1.097311 2 C pz
82 -1.058787 5 H s 92 1.058617 6 H s
61 -0.898055 3 H s 111 0.897393 8 H s
Vector 26 Occ=0.000000D+00 E= 2.373240D-01
MO Center= -1.1D-04, 3.3D-04, 3.4D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.266531 5 H s 92 3.266705 6 H s
62 -2.525567 3 H s 112 -2.525174 8 H s
81 -2.040474 5 H s 91 -2.040803 6 H s
61 1.577757 3 H s 111 1.577014 8 H s
12 -1.282080 1 C py 41 1.281819 2 C py
Vector 27 Occ=0.000000D+00 E= 2.373261D-01
MO Center= 1.1D-04, -3.3D-04, -3.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.344024 4 H s 102 3.343897 7 H s
62 -2.313759 3 H s 112 -2.314191 8 H s
71 -2.089054 4 H s 101 -2.088818 7 H s
61 1.445073 3 H s 111 1.445884 8 H s
13 1.356205 1 C pz 42 -1.355931 2 C pz
Vector 28 Occ=0.000000D+00 E= 2.746046D-01
MO Center= 1.2D-06, 3.0D-07, 6.1D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.327097 1 C s 43 -32.327106 2 C s
10 6.623782 1 C s 39 -6.623786 2 C s
15 6.467427 1 C px 44 6.467426 2 C px
61 -3.319277 3 H s 71 -3.319307 4 H s
81 -3.319456 5 H s 91 3.319462 6 H s
Vector 29 Occ=0.000000D+00 E= 3.119160D-01
MO Center= -1.2D-06, -5.6D-07, -2.2D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.184278 1 C s 43 -9.184252 2 C s
10 7.024788 1 C s 39 -7.024780 2 C s
11 2.814912 1 C px 40 2.814914 2 C px
62 -1.929521 3 H s 72 -1.929494 4 H s
82 -1.929754 5 H s 92 1.929748 6 H s
Vector 30 Occ=0.000000D+00 E= 3.170765D-01
MO Center= 5.9D-07, -6.6D-07, 1.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.562172 1 C s 43 11.562147 2 C s
61 -3.875103 3 H s 71 -3.875030 4 H s
81 -3.874862 5 H s 91 -3.874860 6 H s
101 -3.875029 7 H s 111 -3.875105 8 H s
10 3.355855 1 C s 39 3.355864 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319719D-01
MO Center= 4.9D-08, 1.9D-08, 2.6D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.036606 1 C s 39 6.036605 2 C s
6 -2.678481 1 C s 35 -2.678480 2 C s
14 1.995886 1 C s 43 1.995886 2 C s
29 -1.527362 1 C dzz 58 -1.527363 2 C dzz
27 -1.513266 1 C dyy 56 -1.513265 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.562415D-01
MO Center= -1.2D-05, 3.9D-05, -1.8D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.934289 4 H s 101 1.934113 7 H s
61 1.849666 3 H s 111 -1.849868 8 H s
72 -1.521494 4 H s 102 1.521645 7 H s
62 1.455175 3 H s 112 -1.455004 8 H s
16 -1.442285 1 C py 45 -1.442242 2 C py
Vector 33 Occ=0.000000D+00 E= 4.562567D-01
MO Center= 1.2D-05, -3.8D-05, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.184523 5 H s 91 -2.184539 6 H s
82 1.718646 5 H s 92 -1.718634 6 H s
17 1.521725 1 C pz 46 1.521673 2 C pz
61 -1.165671 3 H s 111 1.165349 8 H s
71 -1.019280 4 H s 101 1.019613 7 H s
Vector 34 Occ=0.000000D+00 E= 4.699196D-01
MO Center= 3.2D-05, -9.5D-05, 3.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.792551 1 C pz 46 -1.792894 2 C pz
13 -1.411576 1 C pz 42 1.411556 2 C pz
16 1.149374 1 C py 45 -1.148897 2 C py
80 -1.015246 5 H s 90 -1.015278 6 H s
81 0.975958 5 H s 91 0.976031 6 H s
Vector 35 Occ=0.000000D+00 E= 4.699320D-01
MO Center= -3.2D-05, 9.4D-05, -3.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.699389 1 C py 45 -1.699707 2 C py
12 -1.338061 1 C py 41 1.338043 2 C py
17 -1.216937 1 C pz 46 1.216440 2 C pz
13 0.957906 1 C pz 42 -0.957935 2 C pz
70 -0.922182 4 H s 100 -0.922020 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651584D-01
MO Center= -8.0D-08, -1.5D-07, 1.7D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.534841 1 C s 39 -19.534840 2 C s
6 -5.817753 1 C s 35 5.817753 2 C s
24 -3.142327 1 C dxx 53 3.142327 2 C dxx
27 -3.054626 1 C dyy 29 -3.043171 1 C dzz
56 3.054626 2 C dyy 58 3.043170 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.765995D-01
MO Center= -1.7D-05, 5.1D-05, -2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.413240 5 H s 92 1.413243 6 H s
13 1.343238 1 C pz 42 1.343175 2 C pz
80 1.033176 5 H s 90 -1.033176 6 H s
28 -0.871506 1 C dyz 57 0.871571 2 C dyz
81 0.770779 5 H s 91 -0.770786 6 H s
Vector 38 Occ=0.000000D+00 E= 5.766097D-01
MO Center= 1.7D-05, -5.2D-05, 3.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.273363 1 C py 41 1.273299 2 C py
72 -1.228798 4 H s 102 1.228685 7 H s
62 1.219347 3 H s 112 -1.219461 8 H s
70 0.898072 4 H s 100 -0.898150 7 H s
60 -0.891388 3 H s 110 0.891307 8 H s
Vector 39 Occ=0.000000D+00 E= 5.903284D-01
MO Center= -2.7D-07, 1.4D-06, 7.7D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.484984 1 C s 39 10.484988 2 C s
6 -3.130149 1 C s 35 -3.130150 2 C s
61 -1.785443 3 H s 71 -1.785549 4 H s
81 -1.785529 5 H s 91 -1.785535 6 H s
101 -1.785548 7 H s 111 -1.785438 8 H s
Vector 40 Occ=0.000000D+00 E= 6.043241D-01
MO Center= -6.3D-06, 1.8D-05, -1.9D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.182968 1 C pz 42 2.182786 2 C pz
81 1.882026 5 H s 91 -1.882035 6 H s
82 -1.740960 5 H s 92 1.740977 6 H s
71 -1.087243 4 H s 101 1.087080 7 H s
72 1.006115 4 H s 102 -1.005939 7 H s
Vector 41 Occ=0.000000D+00 E= 6.043293D-01
MO Center= 6.9D-06, -2.0D-05, 1.7D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.068473 1 C py 41 2.068304 2 C py
61 -1.714179 3 H s 111 1.714097 8 H s
62 1.586010 3 H s 112 -1.585922 8 H s
71 1.544157 4 H s 101 -1.544272 7 H s
72 -1.428747 4 H s 102 1.428869 7 H s
Vector 42 Occ=0.000000D+00 E= 6.233294D-01
MO Center= -2.8D-06, 5.2D-06, 4.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.729690 1 C py 41 -2.729685 2 C py
61 -2.448402 3 H s 111 -2.448382 8 H s
62 2.196285 3 H s 112 2.196277 8 H s
81 1.386348 5 H s 91 1.386526 6 H s
82 -1.243711 5 H s 92 -1.243880 6 H s
Vector 43 Occ=0.000000D+00 E= 6.233314D-01
MO Center= 3.1D-06, -5.4D-06, -4.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.883227 1 C pz 42 -2.883236 2 C pz
71 -2.214070 4 H s 101 -2.214171 7 H s
81 2.026632 5 H s 91 2.026506 6 H s
72 1.986036 4 H s 102 1.986132 7 H s
82 -1.818061 5 H s 92 -1.817937 6 H s
Vector 44 Occ=0.000000D+00 E= 6.298472D-01
MO Center= -1.1D-07, 2.1D-07, 1.3D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.729050 1 C s 39 -6.729051 2 C s
11 4.963896 1 C px 40 4.963891 2 C px
15 -2.842815 1 C px 44 -2.842814 2 C px
14 -2.030106 1 C s 43 2.030107 2 C s
12 1.685188 1 C py 41 1.685203 2 C py
Vector 45 Occ=0.000000D+00 E= 7.262991D-01
MO Center= 5.8D-07, -3.6D-07, 4.8D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.067698 1 C s 43 7.067705 2 C s
61 -3.043427 3 H s 71 -3.043399 4 H s
81 -3.043383 5 H s 91 -3.043382 6 H s
101 -3.043399 7 H s 111 -3.043430 8 H s
10 2.596669 1 C s 39 2.596666 2 C s
Vector 46 Occ=0.000000D+00 E= 7.622666D-01
MO Center= -4.3D-07, -6.1D-08, 3.2D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.502518 1 C s 43 -22.502513 2 C s
10 -8.469747 1 C s 39 8.469747 2 C s
15 4.277915 1 C px 44 4.277916 2 C px
11 -3.325379 1 C px 40 -3.325380 2 C px
61 -1.970939 3 H s 71 -1.970952 4 H s
Vector 47 Occ=0.000000D+00 E= 8.370284D-01
MO Center= 2.6D-05, -7.6D-05, 4.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.530884 1 C py 41 -1.530864 2 C py
60 -0.961298 3 H s 110 -0.961299 8 H s
70 0.950066 4 H s 100 0.950065 7 H s
13 -0.885867 1 C pz 42 0.885909 2 C pz
25 -0.585254 1 C dxy 54 -0.585203 2 C dxy
Vector 48 Occ=0.000000D+00 E= 8.370483D-01
MO Center= -2.5D-05, 7.5D-05, -4.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.614939 1 C pz 42 -1.614916 2 C pz
80 1.103382 5 H s 90 1.103381 6 H s
12 0.836028 1 C py 41 -0.836070 2 C py
28 -0.707101 1 C dyz 57 -0.707103 2 C dyz
82 -0.611501 5 H s 92 -0.611499 6 H s
Vector 49 Occ=0.000000D+00 E= 8.840262D-01
MO Center= 5.6D-08, -3.3D-07, 4.3D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537631 3 H pz 118 0.537631 8 H pz
87 0.444379 5 H py 97 0.444321 6 H py
77 -0.437431 4 H py 107 -0.437490 7 H py
78 -0.274310 4 H pz 108 -0.274263 7 H pz
88 -0.263359 5 H pz 98 -0.263407 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.562628D-01
MO Center= 1.3D-07, -2.5D-07, 5.6D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548939 3 H pz 118 -0.548940 8 H pz
87 0.453577 5 H py 97 -0.453668 6 H py
77 -0.446712 4 H py 107 0.446619 7 H py
78 -0.280057 4 H pz 108 0.280117 7 H pz
88 -0.268918 5 H pz 98 0.268856 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043120D+00
MO Center= 4.3D-06, -1.5D-05, 3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.635179 3 H s 110 1.635163 8 H s
12 -1.438824 1 C py 41 1.438835 2 C py
25 1.398580 1 C dxy 54 1.398552 2 C dxy
70 -1.097371 4 H s 100 -1.097428 7 H s
29 0.827621 1 C dzz 58 0.827649 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.043126D+00
MO Center= -4.4D-06, 1.5D-05, -3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.931206 1 C dyz 57 1.931244 2 C dyz
80 -1.577600 5 H s 90 -1.577621 6 H s
13 -1.518943 1 C pz 42 1.518958 2 C pz
70 1.254650 4 H s 100 1.254605 7 H s
17 0.762484 1 C pz 46 -0.762462 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.123554D+00
MO Center= 2.2D-07, -6.0D-07, -1.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.446880 1 C s 39 -4.446881 2 C s
6 -2.430919 1 C s 35 2.430919 2 C s
29 -1.769431 1 C dzz 58 1.769432 2 C dzz
27 -1.665264 1 C dyy 56 1.665265 2 C dyy
14 1.610039 1 C s 43 -1.610039 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176923D+00
MO Center= 6.9D-08, -2.0D-07, 2.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.015468 1 C s 39 4.015468 2 C s
6 -2.542127 1 C s 35 -2.542127 2 C s
29 -2.302108 1 C dzz 58 -2.302107 2 C dzz
27 -2.087930 1 C dyy 56 -2.087932 2 C dyy
25 1.261684 1 C dxy 54 1.261682 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186651D+00
MO Center= 1.2D-05, -4.4D-05, 1.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.098654 1 C pz 42 -3.098492 2 C pz
12 2.224195 1 C py 41 -2.224389 2 C py
80 1.226187 5 H s 90 1.226256 6 H s
82 -1.042831 5 H s 92 -1.042903 6 H s
81 0.859358 5 H s 91 0.859265 6 H s
Vector 56 Occ=0.000000D+00 E= 1.186682D+00
MO Center= -1.3D-05, 4.8D-05, -1.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.937859 1 C py 41 -2.937733 2 C py
13 -2.354536 1 C pz 42 2.354722 2 C pz
70 1.147383 4 H s 100 1.147189 7 H s
11 -0.984984 1 C px 40 0.984940 2 C px
60 -0.976932 3 H s 72 -0.975681 4 H s
Vector 57 Occ=0.000000D+00 E= 1.195879D+00
MO Center= 2.6D-05, -1.0D-04, 9.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.307452 1 C py 41 1.306854 2 C py
76 0.695784 4 H px 106 0.695677 7 H px
61 -0.611793 3 H s 111 0.611566 8 H s
13 -0.564520 1 C pz 42 -0.565967 2 C pz
67 -0.555192 3 H py 117 -0.555195 8 H py
Vector 58 Occ=0.000000D+00 E= 1.195883D+00
MO Center= -2.5D-05, 9.5D-05, -9.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.380052 1 C pz 42 1.379510 2 C pz
86 0.751268 5 H px 96 0.751412 6 H px
81 0.658953 5 H s 91 -0.659027 6 H s
80 0.581871 5 H s 90 -0.581891 6 H s
12 0.532609 1 C py 41 0.533952 2 C py
Vector 59 Occ=0.000000D+00 E= 1.234380D+00
MO Center= -2.5D-05, 7.4D-05, -4.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.189491 1 C dxy 54 -1.189095 2 C dxy
70 -1.103339 4 H s 100 1.103216 7 H s
60 1.091363 3 H s 110 -1.091493 8 H s
71 0.868573 4 H s 101 -0.868863 7 H s
61 -0.859477 3 H s 111 0.859175 8 H s
Vector 60 Occ=0.000000D+00 E= 1.234396D+00
MO Center= 2.5D-05, -7.3D-05, 4.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.266974 5 H s 90 -1.266975 6 H s
26 -1.113912 1 C dxz 55 1.113557 2 C dxz
81 -0.997691 5 H s 91 0.997688 6 H s
82 -0.881942 5 H s 92 0.881944 6 H s
28 -0.843992 1 C dyz 57 0.843684 2 C dyz
Vector 61 Occ=0.000000D+00 E= 1.352033D+00
MO Center= 1.4D-07, -6.6D-07, -5.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.042279 1 C s 39 -3.042276 2 C s
6 2.914347 1 C s 35 2.914347 2 C s
11 -2.357444 1 C px 40 2.357441 2 C px
24 2.044484 1 C dxx 53 2.044484 2 C dxx
27 1.834777 1 C dyy 56 1.834772 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.369188D+00
MO Center= 8.4D-08, -1.5D-07, 2.9D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.591374 1 C s 39 -8.591375 2 C s
11 4.862714 1 C px 40 4.862715 2 C px
25 1.907063 1 C dxy 54 -1.907061 2 C dxy
24 1.704887 1 C dxx 53 -1.704887 2 C dxx
12 1.651070 1 C py 41 1.651070 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423953D+00
MO Center= 2.3D-05, -6.8D-05, 6.0D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.299006 1 C dxz 55 -1.299292 2 C dxz
81 -1.281216 5 H s 91 1.281138 6 H s
28 -1.245782 1 C dyz 57 1.246074 2 C dyz
77 0.929655 4 H py 107 0.929510 7 H py
27 0.912537 1 C dyy 56 -0.912305 2 C dyy
Vector 64 Occ=0.000000D+00 E= 1.423966D+00
MO Center= -2.3D-05, 6.8D-05, -5.6D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.250305 4 H s 101 -1.250417 7 H s
28 -1.222228 1 C dyz 57 1.221936 2 C dyz
26 1.180830 1 C dxz 55 -1.180515 2 C dxz
27 -0.965904 1 C dyy 56 0.966124 2 C dyy
61 -0.968708 3 H s 111 0.968459 8 H s
Vector 65 Occ=0.000000D+00 E= 1.466777D+00
MO Center= -1.6D-05, 4.6D-05, -5.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.270437 3 H s 110 -1.269954 8 H s
27 1.247740 1 C dyy 56 1.247783 2 C dyy
66 -1.146762 3 H px 116 1.146590 8 H px
70 1.023024 4 H s 100 1.023961 7 H s
8 0.999788 1 C py 37 -0.999527 2 C py
Vector 66 Occ=0.000000D+00 E= 1.466792D+00
MO Center= 1.6D-05, -4.6D-05, 6.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.776588 1 C dxz 55 1.776810 2 C dxz
28 -1.471714 1 C dyz 57 -1.471556 2 C dyz
80 1.324182 5 H s 90 1.324439 6 H s
9 1.055300 1 C pz 38 -1.055023 2 C pz
13 0.995013 1 C pz 42 -0.994576 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.501856D+00
MO Center= -7.1D-06, 1.8D-05, 4.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.862209 5 H s 90 3.862171 6 H s
28 3.514780 1 C dyz 57 -3.514757 2 C dyz
13 -2.490191 1 C pz 42 -2.489767 2 C pz
60 1.926179 3 H s 70 1.934307 4 H s
100 -1.933816 7 H s 110 -1.926739 8 H s
Vector 68 Occ=0.000000D+00 E= 1.501876D+00
MO Center= 7.4D-06, -1.9D-05, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.346551 3 H s 70 -3.341918 4 H s
100 3.342248 7 H s 110 -3.346227 8 H s
12 -2.360157 1 C py 41 -2.359751 2 C py
28 -2.115427 1 C dyz 57 2.115456 2 C dyz
25 2.010357 1 C dxy 54 -2.010455 2 C dxy
Vector 69 Occ=0.000000D+00 E= 1.508492D+00
MO Center= -2.0D-07, 1.1D-06, -1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.616722 1 C s 39 6.616723 2 C s
6 -3.047416 1 C s 35 -3.047417 2 C s
29 -2.750206 1 C dzz 58 -2.750202 2 C dzz
27 -2.724026 1 C dyy 56 -2.724030 2 C dyy
14 -2.708844 1 C s 43 -2.708843 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538307D+00
MO Center= 1.9D-07, -5.6D-07, -6.5D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.039188 1 C s 39 -16.039188 2 C s
6 -6.481812 1 C s 35 6.481812 2 C s
24 -5.031058 1 C dxx 53 5.031057 2 C dxx
27 -4.968966 1 C dyy 29 -4.960359 1 C dzz
56 4.968966 2 C dyy 58 4.960360 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.611787D+00
MO Center= 1.5D-06, -3.4D-06, 2.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.499807 1 C dxy 54 3.499822 2 C dxy
60 2.184166 3 H s 110 2.184121 8 H s
80 -1.664380 5 H s 90 -1.664551 6 H s
67 -1.509848 3 H py 117 1.509811 8 H py
12 -1.459118 1 C py 41 1.459141 2 C py
Vector 72 Occ=0.000000D+00 E= 1.611796D+00
MO Center= -1.2D-06, 2.7D-06, -1.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.068779 1 C dxz 55 4.068841 2 C dxz
70 2.222282 4 H s 100 2.222464 7 H s
28 1.553832 1 C dyz 57 1.553763 2 C dyz
80 -1.560544 5 H s 90 -1.560205 6 H s
13 -1.541862 1 C pz 42 1.541901 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.614769D+00
MO Center= -4.5D-07, 5.8D-07, 1.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.469205 1 C s 43 -11.469204 2 C s
6 6.526185 1 C s 35 -6.526185 2 C s
10 -6.132038 1 C s 39 6.132038 2 C s
29 3.754514 1 C dzz 58 -3.754515 2 C dzz
27 3.661563 1 C dyy 56 -3.661566 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674909D+00
MO Center= 2.2D-07, -1.3D-07, 1.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.098996 1 C s 39 6.098995 2 C s
14 3.852611 1 C s 43 3.852613 2 C s
61 -2.441689 3 H s 71 -2.441634 4 H s
81 -2.441894 5 H s 91 -2.441894 6 H s
101 -2.441633 7 H s 111 -2.441690 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533819D+00
MO Center= -1.3D-05, 3.9D-05, -5.3D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.384645 4 H s 100 2.384791 7 H s
60 -1.905971 3 H s 110 -1.905679 8 H s
12 1.160050 1 C py 41 -1.159845 2 C py
13 -1.036027 1 C pz 42 1.036284 2 C pz
69 -0.800945 4 H s 99 -0.801010 7 H s
Vector 76 Occ=0.000000D+00 E= 2.533827D+00
MO Center= 1.3D-05, -3.9D-05, 5.3D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.477364 5 H s 90 2.477281 6 H s
60 -1.653122 3 H s 110 -1.653455 8 H s
13 1.223333 1 C pz 42 -1.223117 2 C pz
12 0.978978 1 C py 41 -0.979221 2 C py
79 -0.832075 5 H s 89 -0.832038 6 H s
Vector 77 Occ=0.000000D+00 E= 2.808225D+00
MO Center= -1.7D-05, 5.1D-05, 3.5D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.393291 4 H s 100 -2.393419 7 H s
60 -1.663462 3 H s 110 1.663048 8 H s
69 -0.961935 4 H s 99 0.961984 7 H s
13 -0.892433 1 C pz 42 -0.892959 2 C pz
12 0.800481 1 C py 41 0.799956 2 C py
Vector 78 Occ=0.000000D+00 E= 2.808241D+00
MO Center= 1.7D-05, -4.8D-05, -3.0D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.341347 5 H s 90 -2.341190 6 H s
60 -1.803238 3 H s 110 1.803607 8 H s
79 -0.941263 5 H s 89 0.941203 6 H s
12 0.843650 1 C py 13 0.843856 1 C pz
41 0.844148 2 C py 42 0.843302 2 C pz
Vector 79 Occ=0.000000D+00 E= 2.874286D+00
MO Center= -3.7D-06, -1.5D-06, 1.9D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.346401 1 C s 43 -6.346394 2 C s
60 3.227656 3 H s 70 3.227510 4 H s
80 3.228690 5 H s 90 -3.228681 6 H s
100 -3.227502 7 H s 110 -3.227647 8 H s
6 -3.147858 1 C s 35 3.147856 2 C s
Vector 80 Occ=0.000000D+00 E= 2.877323D+00
MO Center= 4.8D-06, -1.9D-06, -1.6D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.266278 1 C s 39 2.266284 2 C s
60 -1.797128 3 H s 70 -1.797064 4 H s
80 -1.796970 5 H s 90 -1.796977 6 H s
100 -1.797073 7 H s 110 -1.797159 8 H s
14 -1.418530 1 C s 43 -1.418561 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039633D+00
MO Center= 9.1D-08, -1.8D-07, 8.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.075274 1 C s 39 -1.075274 2 C s
7 0.980647 1 C px 36 -0.980647 2 C px
60 0.953639 3 H s 70 0.953826 4 H s
80 0.953356 5 H s 90 0.953356 6 H s
100 0.953826 7 H s 110 0.953639 8 H s
Vector 82 Occ=0.000000D+00 E= 3.232230D+00
MO Center= 2.1D-07, 9.0D-06, -5.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.620623 4 H s 100 -1.620826 7 H s
60 1.597764 3 H s 110 1.597562 8 H s
12 -1.023473 1 C py 41 1.023297 2 C py
25 0.837103 1 C dxy 54 0.836979 2 C dxy
13 0.624194 1 C pz 42 -0.624524 2 C pz
Vector 83 Occ=0.000000D+00 E= 3.232270D+00
MO Center= 2.7D-06, -1.0D-05, 5.5D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.858300 5 H s 90 1.858295 6 H s
13 1.079756 1 C pz 42 -1.079562 2 C pz
28 -0.954803 1 C dyz 57 -0.954761 2 C dyz
60 -0.948496 3 H s 110 -0.948852 8 H s
70 -0.909087 4 H s 100 -0.908722 7 H s
Vector 84 Occ=0.000000D+00 E= 3.255462D+00
MO Center= -8.7D-06, 1.6D-05, -9.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.185633 1 C dxy 54 -1.185480 2 C dxy
60 1.134046 3 H s 70 -1.138590 4 H s
100 1.138670 7 H s 110 -1.133954 8 H s
19 -0.788498 1 C dxy 48 0.788414 2 C dxy
28 -0.765744 1 C dyz 57 0.765790 2 C dyz
Vector 85 Occ=0.000000D+00 E= 3.255486D+00
MO Center= 5.8D-06, -1.5D-05, 9.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.311872 5 H s 90 1.311873 6 H s
28 1.283233 1 C dyz 57 -1.283219 2 C dyz
26 0.738831 1 C dxz 55 -0.738626 2 C dxz
22 -0.717889 1 C dyz 51 0.717889 2 C dyz
25 0.675516 1 C dxy 54 -0.675774 2 C dxy
Vector 86 Occ=0.000000D+00 E= 3.460492D+00
MO Center= -7.2D-07, 1.5D-06, -1.1D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.829509 1 C dyy 56 -0.829845 2 C dyy
28 0.752244 1 C dyz 57 -0.751912 2 C dyz
29 -0.712393 1 C dzz 58 0.712590 2 C dzz
26 -0.618042 1 C dxz 55 0.617025 2 C dxz
21 -0.563924 1 C dyy 50 0.564142 2 C dyy
Vector 87 Occ=0.000000D+00 E= 3.460531D+00
MO Center= 1.6D-06, -2.7D-06, 1.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.161724 1 C dyz 57 -1.161956 2 C dyz
26 -1.032306 1 C dxz 55 1.032910 2 C dxz
20 0.841738 1 C dxz 49 -0.842071 2 C dxz
22 -0.602655 1 C dyz 51 0.602882 2 C dyz
27 -0.498614 1 C dyy 56 0.498067 2 C dyy
Vector 88 Occ=0.000000D+00 E= 3.460875D+00
MO Center= -6.8D-09, 7.8D-07, -2.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.345118 1 C s 39 -5.345118 2 C s
11 3.393279 1 C px 40 3.393265 2 C px
7 1.567695 1 C px 36 1.567690 2 C px
24 1.471681 1 C dxx 53 -1.471667 2 C dxx
25 1.365338 1 C dxy 54 -1.365368 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562069D+00
MO Center= -3.7D-06, 1.1D-05, -6.6D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.505609 1 C py 41 -1.505176 2 C py
26 -1.095716 1 C dxz 55 -1.094775 2 C dxz
25 1.038341 1 C dxy 54 1.038686 2 C dxy
27 0.986982 1 C dyy 56 0.987209 2 C dyy
13 -0.879191 1 C pz 42 0.880016 2 C pz
Vector 90 Occ=0.000000D+00 E= 3.562109D+00
MO Center= 3.4D-06, -1.1D-05, 6.6D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.954603 1 C dxz 55 1.955124 2 C dxz
13 1.588277 1 C pz 42 -1.587823 2 C pz
20 -1.081096 1 C dxz 49 -1.081307 2 C dxz
80 0.881563 5 H s 90 0.881575 6 H s
12 0.829754 1 C py 41 -0.830535 2 C py
Vector 91 Occ=0.000000D+00 E= 3.633685D+00
MO Center= 6.7D-06, -1.4D-05, 6.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.943816 4 H s 100 1.944259 7 H s
60 -1.784600 3 H s 110 -1.784045 8 H s
8 1.753459 1 C py 37 -1.752881 2 C py
9 -1.225822 1 C pz 38 1.226759 2 C pz
25 -1.209560 1 C dxy 54 -1.209160 2 C dxy
Vector 92 Occ=0.000000D+00 E= 3.633727D+00
MO Center= -5.3D-06, 1.5D-05, -5.8D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.149855 5 H s 90 2.149778 6 H s
9 1.849713 1 C pz 38 -1.849083 2 C pz
60 -1.216463 3 H s 110 -1.217311 8 H s
8 1.157170 1 C py 37 -1.158069 2 C py
28 -1.100715 1 C dyz 57 -1.100218 2 C dyz
Vector 93 Occ=0.000000D+00 E= 3.643999D+00
MO Center= -5.0D-07, 9.3D-07, 9.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.586055 1 C s 35 3.586055 2 C s
60 -2.595805 3 H s 70 -2.595578 4 H s
80 -2.599683 5 H s 90 -2.599650 6 H s
100 -2.595582 7 H s 110 -2.595834 8 H s
29 2.195341 1 C dzz 58 2.195330 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670200D+00
MO Center= -2.9D-06, 1.4D-05, -3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.933212 1 C dyz 57 -2.933144 2 C dyz
80 -2.915136 5 H s 90 2.915523 6 H s
9 -2.558675 1 C pz 38 -2.558485 2 C pz
70 2.386711 4 H s 100 -2.386026 7 H s
13 -1.810063 1 C pz 42 -1.809821 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.670206D+00
MO Center= 1.9D-06, -1.5D-05, 3.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.061140 3 H s 110 -3.060927 8 H s
8 -2.423521 1 C py 37 -2.423331 2 C py
25 2.046797 1 C dxy 54 -2.046789 2 C dxy
70 -1.988435 4 H s 100 1.989256 7 H s
12 -1.714477 1 C py 41 -1.714250 2 C py
Vector 96 Occ=0.000000D+00 E= 3.785434D+00
MO Center= 4.4D-07, -3.3D-07, 1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515177 3 H pz 115 0.515177 8 H pz
84 0.425823 5 H py 94 0.425754 6 H py
74 -0.419143 4 H py 104 -0.419213 7 H py
68 -0.364445 3 H pz 118 -0.364441 8 H pz
87 -0.301104 5 H py 97 -0.301261 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863323D+00
MO Center= -2.4D-07, -3.2D-07, 1.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522299 3 H pz 115 -0.522299 8 H pz
84 0.431623 5 H py 94 -0.431604 6 H py
74 -0.424967 4 H py 104 0.424988 7 H py
68 -0.394845 3 H pz 118 0.394846 8 H pz
87 -0.326397 5 H py 97 0.326321 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981302D+00
MO Center= 4.9D-06, -1.5D-05, -2.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.650254 1 C s 43 -6.650254 2 C s
11 -2.013680 1 C px 40 -2.013688 2 C px
10 -1.642363 1 C s 39 1.642363 2 C s
15 1.498317 1 C px 44 1.498317 2 C px
7 -1.444330 1 C px 36 -1.444347 2 C px
Vector 99 Occ=0.000000D+00 E= 3.986566D+00
MO Center= -4.3D-05, 1.3D-04, -5.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.922622 4 H s 100 0.922357 7 H s
60 -0.846474 3 H s 110 -0.846827 8 H s
8 0.778423 1 C py 37 -0.778545 2 C py
67 0.559732 3 H py 117 -0.559696 8 H py
73 0.548126 4 H px 103 -0.548223 7 H px
Vector 100 Occ=0.000000D+00 E= 3.986609D+00
MO Center= 3.8D-05, -1.1D-04, 5.6D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.021668 5 H s 90 1.021742 6 H s
9 0.821194 1 C pz 38 -0.821300 2 C pz
83 0.593604 5 H px 93 -0.593618 6 H px
60 -0.576657 3 H s 110 -0.576074 8 H s
88 0.564164 5 H pz 98 -0.564144 6 H pz
Vector 101 Occ=0.000000D+00 E= 4.043012D+00
MO Center= -4.1D-05, 1.2D-04, -8.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592465 4 H px 106 0.592496 7 H px
66 -0.586209 3 H px 116 -0.586235 8 H px
73 -0.564358 4 H px 103 -0.564480 7 H px
12 0.537851 1 C py 41 0.537953 2 C py
63 0.494103 3 H px 113 0.494003 8 H px
Vector 102 Occ=0.000000D+00 E= 4.043034D+00
MO Center= 4.1D-05, -1.2D-04, 8.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.678051 5 H px 96 -0.678068 6 H px
83 0.653280 5 H px 93 0.653307 6 H px
20 0.584608 1 C dxz 49 -0.584561 2 C dxz
13 -0.567692 1 C pz 42 -0.567802 2 C pz
26 -0.522296 1 C dxz 55 0.522303 2 C dxz
Vector 103 Occ=0.000000D+00 E= 4.090336D+00
MO Center= 2.3D-06, -5.8D-06, 4.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.563245 5 H py 94 0.563203 6 H py
87 -0.543445 5 H py 97 -0.543378 6 H py
12 0.466382 1 C py 41 0.466330 2 C py
8 -0.366718 1 C py 37 -0.366640 2 C py
27 -0.356336 1 C dyy 77 -0.357208 4 H py
Vector 104 Occ=0.000000D+00 E= 4.090345D+00
MO Center= -2.3D-06, 5.6D-06, -4.5D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.628972 1 C dyz 57 -0.628972 2 C dyz
65 0.616268 3 H pz 115 0.616244 8 H pz
68 -0.588437 3 H pz 118 -0.588399 8 H pz
13 0.492133 1 C pz 42 0.492077 2 C pz
74 0.475705 4 H py 104 0.475770 7 H py
Vector 105 Occ=0.000000D+00 E= 4.176824D+00
MO Center= 4.0D-06, -1.3D-05, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.934302 1 C py 41 -0.934259 2 C py
87 -0.592449 5 H py 97 0.592428 6 H py
84 0.554152 5 H py 94 -0.554131 6 H py
77 -0.491537 4 H py 107 0.491516 7 H py
8 -0.431431 1 C py 37 0.431407 2 C py
Vector 106 Occ=0.000000D+00 E= 4.176833D+00
MO Center= -1.8D-06, 6.6D-06, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.986259 1 C pz 42 -0.986225 2 C pz
68 -0.686738 3 H pz 118 0.686721 8 H pz
65 0.671090 3 H pz 115 -0.671078 8 H pz
26 -0.598664 1 C dxz 55 -0.598654 2 C dxz
9 -0.455424 1 C pz 38 0.455412 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.177884D+00
MO Center= -1.3D-06, 4.3D-06, -2.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.903476 1 C s 39 -0.903476 2 C s
7 -0.726347 1 C px 36 -0.726340 2 C px
24 -0.653939 1 C dxx 53 0.653934 2 C dxx
11 0.510118 1 C px 40 0.510103 2 C px
73 0.475742 4 H px 83 0.475984 5 H px
Vector 108 Occ=0.000000D+00 E= 4.286247D+00
MO Center= -2.0D-08, -3.5D-07, 7.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.644819 1 C s 43 1.644819 2 C s
11 -1.036156 1 C px 40 1.036156 2 C px
61 -0.872723 3 H s 71 -0.872698 4 H s
81 -0.872685 5 H s 91 -0.872685 6 H s
101 -0.872698 7 H s 111 -0.872723 8 H s
Vector 109 Occ=0.000000D+00 E= 4.332029D+00
MO Center= 6.8D-08, -2.6D-07, 1.6D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.659190 1 C s 43 1.659190 2 C s
10 1.031312 1 C s 39 1.031311 2 C s
60 -0.963642 3 H s 70 -0.963650 4 H s
80 -0.963757 5 H s 90 -0.963756 6 H s
100 -0.963650 7 H s 110 -0.963643 8 H s
Vector 110 Occ=0.000000D+00 E= 4.802875D+00
MO Center= 1.7D-07, -4.3D-07, 7.6D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.528406 1 C s 43 -2.528407 2 C s
7 1.552046 1 C px 36 1.552047 2 C px
24 1.178587 1 C dxx 53 -1.178586 2 C dxx
6 1.082552 1 C s 35 -1.082552 2 C s
27 0.702573 1 C dyy 56 -0.702573 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.999251D+00
MO Center= 4.3D-05, -1.3D-04, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.995899 1 C py 37 0.996019 2 C py
60 -0.951003 3 H s 110 0.951097 8 H s
70 0.875570 4 H s 100 -0.875448 7 H s
19 -0.728272 1 C dxy 48 0.728460 2 C dxy
64 0.525527 3 H py 114 0.525652 8 H py
Vector 112 Occ=0.000000D+00 E= 4.999319D+00
MO Center= -4.4D-05, 1.3D-04, -1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.050900 1 C pz 38 1.051027 2 C pz
80 1.054506 5 H s 90 -1.054490 6 H s
22 -0.920573 1 C dyz 51 0.920909 2 C dyz
85 0.614569 5 H pz 95 0.614503 6 H pz
70 -0.592733 4 H s 100 0.592910 7 H s
Vector 113 Occ=0.000000D+00 E= 5.054943D+00
MO Center= 4.9D-05, -1.4D-04, 9.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.845130 1 C py 37 -0.845363 2 C py
19 -0.763827 1 C dxy 48 -0.764010 2 C dxy
22 0.506324 1 C dyz 51 0.505743 2 C dyz
75 -0.494528 4 H pz 105 0.494403 7 H pz
60 -0.471709 3 H s 64 0.472312 3 H py
Vector 114 Occ=0.000000D+00 E= 5.055031D+00
MO Center= -4.8D-05, 1.4D-04, -9.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.922133 1 C dyz 51 -0.922457 2 C dyz
9 0.891845 1 C pz 38 -0.892092 2 C pz
85 0.588882 5 H pz 95 -0.588830 6 H pz
80 0.534244 5 H s 90 0.534223 6 H s
81 -0.473881 5 H s 91 -0.473873 6 H s
Vector 115 Occ=0.000000D+00 E= 8.801313D+00
MO Center= 8.1D-06, 2.6D-06, 1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.038614 1 C s 35 5.038662 2 C s
10 4.726029 1 C s 39 4.726096 2 C s
18 -2.332163 1 C dxx 47 -2.332188 2 C dxx
21 -2.294058 1 C dyy 23 -2.289098 1 C dzz
50 -2.294083 2 C dyy 52 -2.289123 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819396D+00
MO Center= -8.0D-06, -2.8D-06, 3.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197191 1 C s 39 -6.197139 2 C s
6 4.315721 1 C s 35 -4.315666 2 C s
21 -2.272210 1 C dyy 23 -2.280973 1 C dzz
50 2.272185 2 C dyy 52 2.280948 2 C dzz
18 -2.204960 1 C dxx 47 2.204935 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472860D+01
MO Center= -1.7D-07, -1.5D-07, 7.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509270 1 C s 39 5.509268 2 C s
6 4.488134 1 C s 35 4.488133 2 C s
2 -3.163844 1 C s 31 -3.163844 2 C s
18 -1.954536 1 C dxx 47 -1.954536 2 C dxx
21 -1.902962 1 C dyy 23 -1.896242 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500109D+01
MO Center= 2.4D-07, -2.0D-08, 7.0D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348664 1 C s 39 -7.348666 2 C s
6 3.485799 1 C s 35 -3.485801 2 C s
2 -3.179369 1 C s 31 3.179370 2 C s
29 -2.236738 1 C dzz 58 2.236739 2 C dzz
27 -2.222093 1 C dyy 56 2.222093 2 C dyy
center of mass
--------------
x = 0.00000009 y = -0.00000022 z = 0.00000014
moments of inertia (a.u.)
------------------
29.271104385103 -20.576577715434 -0.322329769907
-20.576577715434 82.888637309442 -0.109540258827
-0.322329769907 -0.109540258827 89.872970597452
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000000 -0.000001 -0.000001 0.000002
1 0 1 0 -0.000000 0.000002 0.000002 -0.000005
1 0 0 1 -0.000000 -0.000001 -0.000001 0.000002
2 2 0 0 -11.568344 -30.382151 -30.382151 49.195959
2 1 1 0 -0.153682 -6.551720 -6.551720 12.949757
2 1 0 1 -0.002506 -0.102630 -0.102630 0.202755
2 0 2 0 -11.168013 -13.309842 -13.309842 15.451670
2 0 1 1 -0.000781 -0.034860 -0.034860 0.068940
2 0 0 2 -11.115727 -11.085985 -11.085985 11.056242
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000063 0.000022 0.000011
2 C 1.364403 0.463257 0.007263 -0.000063 -0.000022 -0.000011
3 H -2.687445 1.114656 0.011635 -0.000032 0.000030 -0.000005
4 H -1.763238 -1.632948 1.639952 -0.000013 -0.000023 0.000033
5 H -1.759841 -1.590349 -1.684704 0.000005 -0.000017 -0.000033
6 H 1.759773 1.590554 1.684583 -0.000006 0.000018 0.000033
7 H 1.763308 1.632745 -1.640078 0.000013 0.000022 -0.000033
8 H 2.687444 -1.114661 -0.011387 0.000032 -0.000030 0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 7.20 |
----------------------------------------
| WALL | 0.02 | 7.21 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -79.80336037 -1.3D-06 0.00004 0.00002 0.00007 0.00016 157.5
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 1.52501 -0.00003
2 Stretch 1 3 1.08972 0.00004
3 Stretch 1 4 1.08971 0.00004
4 Stretch 1 5 1.08971 0.00003
5 Stretch 2 6 1.08971 0.00003
6 Stretch 2 7 1.08971 0.00004
7 Stretch 2 8 1.08972 0.00004
8 Bend 1 2 6 111.21731 -0.00001
9 Bend 1 2 7 111.22177 0.00000
10 Bend 1 2 8 111.22095 0.00000
11 Bend 2 1 3 111.22098 0.00000
12 Bend 2 1 4 111.22176 0.00000
13 Bend 2 1 5 111.21729 -0.00001
14 Bend 3 1 4 107.66578 -0.00000
15 Bend 3 1 5 107.66741 0.00000
16 Bend 4 1 5 107.66849 0.00000
17 Bend 6 2 7 107.66851 0.00000
18 Bend 6 2 8 107.66740 0.00000
19 Bend 7 2 8 107.66578 -0.00000
20 Torsion 3 1 2 6 59.99355 0.00000
21 Torsion 3 1 2 7 -60.00744 0.00000
22 Torsion 3 1 2 8 179.99258 -0.00000
23 Torsion 4 1 2 6 -60.00645 -0.00000
24 Torsion 4 1 2 7 179.99256 -0.00000
25 Torsion 4 1 2 8 59.99258 -0.00000
26 Torsion 5 1 2 6 179.99260 -0.00000
27 Torsion 5 1 2 7 59.99161 0.00000
28 Torsion 5 1 2 8 -60.00837 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -79.80336037 -1.3D-06 0.00004 0.00002 0.00007 0.00016 157.5
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 1.52501 -0.00003
2 Stretch 1 3 1.08972 0.00004
3 Stretch 1 4 1.08971 0.00004
4 Stretch 1 5 1.08971 0.00003
5 Stretch 2 6 1.08971 0.00003
6 Stretch 2 7 1.08971 0.00004
7 Stretch 2 8 1.08972 0.00004
8 Bend 1 2 6 111.21731 -0.00001
9 Bend 1 2 7 111.22177 0.00000
10 Bend 1 2 8 111.22095 0.00000
11 Bend 2 1 3 111.22098 0.00000
12 Bend 2 1 4 111.22176 0.00000
13 Bend 2 1 5 111.21729 -0.00001
14 Bend 3 1 4 107.66578 -0.00000
15 Bend 3 1 5 107.66741 0.00000
16 Bend 4 1 5 107.66849 0.00000
17 Bend 6 2 7 107.66851 0.00000
18 Bend 6 2 8 107.66740 0.00000
19 Bend 7 2 8 107.66578 -0.00000
20 Torsion 3 1 2 6 59.99355 0.00000
21 Torsion 3 1 2 7 -60.00744 0.00000
22 Torsion 3 1 2 8 179.99258 -0.00000
23 Torsion 4 1 2 6 -60.00645 -0.00000
24 Torsion 4 1 2 7 179.99256 -0.00000
25 Torsion 4 1 2 8 59.99258 -0.00000
26 Torsion 5 1 2 6 179.99260 -0.00000
27 Torsion 5 1 2 7 59.99161 0.00000
28 Torsion 5 1 2 8 -60.00837 -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 -0.72201086 -0.24514548 -0.00384345
2 C 6.0000 0.72201093 0.24514531 0.00384359
3 H 1.0000 -1.42213483 0.58985085 0.00615716
4 H 1.0000 -0.93306541 -0.86411911 0.86782507
5 H 1.0000 -0.93126773 -0.84157671 -0.89150704
6 H 1.0000 0.93123167 0.84168500 0.89144282
7 H 1.0000 0.93310249 0.86401161 -0.86789211
8 H 1.0000 1.42213429 -0.58985313 -0.00602550
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.3228192576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000017467 -0.0000047405 0.0000024201
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 1.52501 -0.00331
2 Stretch 1 3 1.08972 -0.00104
3 Stretch 1 4 1.08971 -0.00105
4 Stretch 1 5 1.08971 -0.00105
5 Stretch 2 6 1.08971 -0.00105
6 Stretch 2 7 1.08971 -0.00105
7 Stretch 2 8 1.08972 -0.00104
8 Bend 1 2 6 111.21731 -0.14320
9 Bend 1 2 7 111.22177 -0.13880
10 Bend 1 2 8 111.22095 -0.13837
11 Bend 2 1 3 111.22098 -0.13841
12 Bend 2 1 4 111.22176 -0.13877
13 Bend 2 1 5 111.21729 -0.14318
14 Bend 3 1 4 107.66578 0.14783
15 Bend 3 1 5 107.66741 0.14888
16 Bend 4 1 5 107.66849 0.15086
17 Bend 6 2 7 107.66851 0.15083
18 Bend 6 2 8 107.66740 0.14890
19 Bend 7 2 8 107.66578 0.14785
20 Torsion 3 1 2 6 59.99355 0.00173
21 Torsion 3 1 2 7 -60.00744 0.00085
22 Torsion 3 1 2 8 179.99258 0.00048
23 Torsion 4 1 2 6 -60.00645 0.00140
24 Torsion 4 1 2 7 179.99256 0.00051
25 Torsion 4 1 2 8 59.99258 0.00014
26 Torsion 5 1 2 6 179.99260 0.00043
27 Torsion 5 1 2 7 59.99161 -0.00045
28 Torsion 5 1 2 8 -60.00837 -0.00082
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.88184 | 1.52501
3 H | 1 C | 2.05927 | 1.08972
4 H | 1 C | 2.05926 | 1.08971
5 H | 1 C | 2.05925 | 1.08971
6 H | 2 C | 2.05925 | 1.08971
7 H | 2 C | 2.05926 | 1.08971
8 H | 2 C | 2.05927 | 1.08972
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 3 H | 111.22
2 C | 1 C | 4 H | 111.22
2 C | 1 C | 5 H | 111.22
3 H | 1 C | 4 H | 107.67
3 H | 1 C | 5 H | 107.67
4 H | 1 C | 5 H | 107.67
1 C | 2 C | 6 H | 111.22
1 C | 2 C | 7 H | 111.22
1 C | 2 C | 8 H | 111.22
6 H | 2 C | 7 H | 107.67
6 H | 2 C | 8 H | 107.67
7 H | 2 C | 8 H | 107.67
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Task times cpu: 156.9s wall: 157.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 157.6
Time prior to 1st pass: 157.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62232360
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -79.8033603658 -1.22D+02 6.04D-09 4.36D-13 162.3
d= 0,ls=0.0,diis 2 -79.8033603658 -7.74D-12 1.58D-09 3.70D-14 167.0
Total DFT energy = -79.803360365760
One electron energy = -189.414218835684
Coulomb energy = 80.336087831275
Exchange-Corr. energy = -13.048048618967
Nuclear repulsion energy = 42.322819257616
Numeric. integr. density = 17.999994442298
Total iterative time = 9.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052426D+01
MO Center= 2.4D-05, 8.1D-06, 2.0D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400446 1 C s 30 0.400459 2 C s
2 0.320818 1 C s 31 0.320828 2 C s
10 0.033903 1 C s 39 0.033905 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052389D+01
MO Center= -2.4D-05, -8.3D-06, -5.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400520 1 C s 30 -0.400506 2 C s
2 0.320835 1 C s 31 -0.320824 2 C s
10 0.043211 1 C s 39 -0.043210 2 C s
Vector 3 Occ=2.000000D+00 E=-8.496940D-01
MO Center= 4.0D-08, -2.1D-07, 4.6D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.337579 1 C s 35 0.337579 2 C s
2 -0.121647 1 C s 31 -0.121647 2 C s
10 0.114768 1 C s 39 0.114768 2 C s
1 -0.079809 1 C s 30 -0.079809 2 C s
59 0.055588 3 H s 69 0.055588 4 H s
Vector 4 Occ=2.000000D+00 E=-7.010962D-01
MO Center= 6.9D-08, -1.2D-07, 5.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.313367 1 C s 35 -0.313367 2 C s
10 0.122081 1 C s 39 -0.122081 2 C s
2 -0.107113 1 C s 31 0.107113 2 C s
7 -0.078773 1 C px 36 -0.078772 2 C px
60 0.077456 3 H s 70 0.077456 4 H s
Vector 5 Occ=2.000000D+00 E=-5.033132D-01
MO Center= -1.1D-05, 3.3D-05, -2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.185653 1 C pz 38 0.185653 2 C pz
80 -0.157845 5 H s 90 0.157844 6 H s
5 0.128761 1 C pz 34 0.128761 2 C pz
13 0.113954 1 C pz 42 0.113954 2 C pz
79 -0.111431 5 H s 89 0.111430 6 H s
Vector 6 Occ=2.000000D+00 E=-5.033027D-01
MO Center= 1.1D-05, -3.3D-05, 2.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175950 1 C py 37 0.175950 2 C py
60 0.140565 3 H s 110 -0.140575 8 H s
70 -0.132838 4 H s 100 0.132827 7 H s
4 0.122029 1 C py 33 0.122030 2 C py
12 0.108002 1 C py 41 0.108002 2 C py
Vector 7 Occ=2.000000D+00 E=-4.278124D-01
MO Center= 7.8D-08, -1.6D-07, 8.4D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265294 1 C px 36 -0.265294 2 C px
3 0.175226 1 C px 32 -0.175226 2 C px
11 0.170321 1 C px 40 -0.170322 2 C px
8 0.090071 1 C py 37 -0.090070 2 C py
60 -0.075553 3 H s 70 -0.075571 4 H s
Vector 8 Occ=2.000000D+00 E=-4.034500D-01
MO Center= -1.2D-05, 3.5D-05, -3.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.191596 1 C pz 38 -0.191596 2 C pz
80 -0.186216 5 H s 90 -0.186212 6 H s
13 0.140802 1 C pz 42 -0.140802 2 C pz
5 0.132915 1 C pz 34 -0.132916 2 C pz
79 -0.131302 5 H s 89 -0.131300 6 H s
Vector 9 Occ=2.000000D+00 E=-4.034427D-01
MO Center= 1.2D-05, -3.5D-05, 3.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181547 1 C py 37 -0.181547 2 C py
60 0.173587 3 H s 110 0.173597 8 H s
70 -0.148926 4 H s 100 -0.148909 7 H s
12 0.133418 1 C py 41 -0.133419 2 C py
4 0.125942 1 C py 33 -0.125943 2 C py
Vector 10 Occ=0.000000D+00 E= 1.798306D-03
MO Center= 4.1D-07, -7.8D-07, -3.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.730592 1 C s 43 2.730603 2 C s
62 -0.987716 3 H s 72 -0.987702 4 H s
82 -0.987418 5 H s 92 -0.987417 6 H s
102 -0.987702 7 H s 112 -0.987717 8 H s
15 -0.303412 1 C px 44 0.303409 2 C px
Vector 11 Occ=0.000000D+00 E= 2.130948D-02
MO Center= -2.2D-07, 4.6D-09, 7.2D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.440836 1 C s 43 -7.440836 2 C s
62 -1.544666 3 H s 72 -1.544293 4 H s
82 -1.544908 5 H s 92 1.544912 6 H s
102 1.544291 7 H s 112 1.544665 8 H s
15 0.754382 1 C px 44 0.754382 2 C px
Vector 12 Occ=0.000000D+00 E= 2.812941D-02
MO Center= 3.2D-05, -9.9D-05, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.568519 3 H s 112 -2.568519 8 H s
72 -2.070451 4 H s 102 2.070449 7 H s
16 -0.749559 1 C py 45 -0.749493 2 C py
82 -0.498450 5 H s 92 0.498453 6 H s
17 0.269020 1 C pz 46 0.269225 2 C pz
Vector 13 Occ=0.000000D+00 E= 2.813145D-02
MO Center= -3.2D-05, 9.9D-05, -1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.678341 5 H s 92 -2.678341 6 H s
72 -1.770816 4 H s 102 1.770820 7 H s
62 -0.907884 3 H s 112 0.907880 8 H s
17 0.791325 1 C pz 46 0.791256 2 C pz
16 0.253650 1 C py 45 0.253843 2 C py
Vector 14 Occ=0.000000D+00 E= 5.903222D-02
MO Center= -2.0D-05, 6.3D-05, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.194532 5 H s 92 4.194346 6 H s
72 -3.309943 4 H s 102 -3.310334 7 H s
17 1.793629 1 C pz 46 -1.793625 2 C pz
62 -0.884575 3 H s 112 -0.883997 8 H s
16 0.322720 1 C py 45 -0.322740 2 C py
Vector 15 Occ=0.000000D+00 E= 5.903699D-02
MO Center= 2.1D-05, -6.5D-05, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.332399 3 H s 112 4.332518 8 H s
72 -2.932569 4 H s 102 -2.932127 7 H s
16 -1.698584 1 C py 45 1.698578 2 C py
82 -1.399845 5 H s 92 -1.400403 6 H s
15 0.574917 1 C px 44 -0.574920 2 C px
Vector 16 Occ=0.000000D+00 E= 8.508630D-02
MO Center= -4.4D-07, -5.8D-08, 9.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.483112 1 C px 44 -1.483109 2 C px
10 -1.110594 1 C s 39 -1.110594 2 C s
14 -0.655487 1 C s 43 -0.655498 2 C s
16 0.503910 1 C py 45 -0.503908 2 C py
6 0.397901 1 C s 35 0.397901 2 C s
Vector 17 Occ=0.000000D+00 E= 9.427486D-02
MO Center= 4.4D-06, -1.4D-05, -6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.669131 1 C pz 46 -3.669196 2 C pz
72 -1.943302 4 H s 102 -1.943146 7 H s
82 1.704229 5 H s 92 1.704460 6 H s
71 -0.864896 4 H s 101 -0.864843 7 H s
81 0.758633 5 H s 91 0.758713 6 H s
Vector 18 Occ=0.000000D+00 E= 9.427819D-02
MO Center= -4.8D-06, 1.6D-05, 6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.473726 1 C py 45 -3.473787 2 C py
62 -2.106413 3 H s 112 -2.106458 8 H s
82 1.260416 5 H s 92 1.260104 6 H s
15 -1.182072 1 C px 44 1.182100 2 C px
61 -0.937338 3 H s 111 -0.937351 8 H s
Vector 19 Occ=0.000000D+00 E= 1.234038D-01
MO Center= -4.8D-06, -1.8D-06, 3.3D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.452631 1 C s 43 -21.452672 2 C s
15 9.263495 1 C px 44 9.263490 2 C px
16 3.145264 1 C py 45 3.145265 2 C py
62 2.281516 3 H s 72 2.281969 4 H s
82 2.281194 5 H s 92 -2.281187 6 H s
Vector 20 Occ=0.000000D+00 E= 1.360192D-01
MO Center= 9.0D-06, -4.0D-07, -1.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.535046 1 C s 43 8.535034 2 C s
62 -2.060945 3 H s 72 -2.060930 4 H s
82 -2.061021 5 H s 92 -2.061025 6 H s
102 -2.060946 7 H s 112 -2.060971 8 H s
10 -1.864339 1 C s 39 -1.864336 2 C s
Vector 21 Occ=0.000000D+00 E= 1.480030D-01
MO Center= 1.6D-05, -4.7D-05, -4.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.913957 4 H s 102 -4.914278 7 H s
62 -3.413107 3 H s 112 3.412032 8 H s
17 -2.461494 1 C pz 46 -2.462893 2 C pz
16 2.202717 1 C py 45 2.201315 2 C py
82 -1.503892 5 H s 92 1.505286 6 H s
Vector 22 Occ=0.000000D+00 E= 1.480083D-01
MO Center= -1.7D-05, 4.9D-05, 7.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.808047 5 H s 92 -4.807617 6 H s
62 -3.705060 3 H s 112 3.706040 8 H s
16 2.326981 1 C py 17 2.321522 1 C pz
45 2.328302 2 C py 46 2.320044 2 C pz
72 -1.102147 4 H s 102 1.100723 7 H s
Vector 23 Occ=0.000000D+00 E= 1.538657D-01
MO Center= -2.7D-06, -1.5D-06, -3.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.610460 1 C s 43 -31.610444 2 C s
15 5.145621 1 C px 44 5.145622 2 C px
62 -2.484057 3 H s 72 -2.486681 4 H s
82 -2.484339 5 H s 92 2.484332 6 H s
102 2.486677 7 H s 112 2.484056 8 H s
Vector 24 Occ=0.000000D+00 E= 2.091587D-01
MO Center= 9.1D-05, -2.7D-04, 2.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.941138 3 H s 111 -1.941444 8 H s
71 -1.749191 4 H s 101 1.748772 7 H s
12 -1.039261 1 C py 41 -1.039473 2 C py
62 -0.964513 3 H s 112 0.965298 8 H s
72 0.870039 4 H s 102 -0.868967 7 H s
Vector 25 Occ=0.000000D+00 E= 2.091657D-01
MO Center= -9.1D-05, 2.7D-04, -2.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.130709 5 H s 91 -2.130644 6 H s
71 -1.231678 4 H s 101 1.232272 7 H s
13 1.096743 1 C pz 42 1.096966 2 C pz
82 -1.058854 5 H s 92 1.058685 6 H s
61 -0.899419 3 H s 111 0.898757 8 H s
Vector 26 Occ=0.000000D+00 E= 2.373240D-01
MO Center= -1.1D-04, 3.3D-04, 3.1D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.270398 5 H s 92 3.270570 6 H s
62 -2.516811 3 H s 112 -2.516416 8 H s
81 -2.042892 5 H s 91 -2.043217 6 H s
61 1.572288 3 H s 111 1.571542 8 H s
12 -1.277513 1 C py 13 -1.277152 1 C pz
Vector 27 Occ=0.000000D+00 E= 2.373261D-01
MO Center= 1.1D-04, -3.3D-04, -3.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.341202 4 H s 102 3.341072 7 H s
62 -2.323279 3 H s 112 -2.323710 8 H s
71 -2.087293 4 H s 101 -2.087053 7 H s
61 1.451021 3 H s 111 1.451828 8 H s
13 1.351392 1 C pz 42 -1.351117 2 C pz
Vector 28 Occ=0.000000D+00 E= 2.746046D-01
MO Center= 1.2D-06, 3.0D-07, 6.1D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.327094 1 C s 43 -32.327104 2 C s
10 6.623780 1 C s 39 -6.623784 2 C s
15 6.467428 1 C px 44 6.467427 2 C px
61 -3.319277 3 H s 71 -3.319306 4 H s
81 -3.319455 5 H s 91 3.319461 6 H s
Vector 29 Occ=0.000000D+00 E= 3.119160D-01
MO Center= -1.2D-06, -5.6D-07, -2.2D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.184291 1 C s 43 -9.184266 2 C s
10 7.024791 1 C s 39 -7.024783 2 C s
11 2.814912 1 C px 40 2.814914 2 C px
62 -1.929522 3 H s 72 -1.929494 4 H s
82 -1.929755 5 H s 92 1.929749 6 H s
Vector 30 Occ=0.000000D+00 E= 3.170765D-01
MO Center= 5.9D-07, -6.7D-07, 1.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.562172 1 C s 43 11.562147 2 C s
61 -3.875103 3 H s 71 -3.875030 4 H s
81 -3.874862 5 H s 91 -3.874860 6 H s
101 -3.875029 7 H s 111 -3.875105 8 H s
10 3.355855 1 C s 39 3.355864 2 C s
Vector 31 Occ=0.000000D+00 E= 4.319719D-01
MO Center= 4.9D-08, 1.8D-08, 2.6D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.036604 1 C s 39 6.036604 2 C s
6 -2.678480 1 C s 35 -2.678480 2 C s
14 1.995886 1 C s 43 1.995886 2 C s
29 -1.527362 1 C dzz 58 -1.527363 2 C dzz
27 -1.513266 1 C dyy 56 -1.513265 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.562415D-01
MO Center= -1.2D-05, 3.9D-05, -1.8D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.934768 4 H s 101 1.934592 7 H s
61 1.849118 3 H s 111 -1.849321 8 H s
72 -1.521870 4 H s 102 1.522021 7 H s
62 1.454745 3 H s 112 -1.454574 8 H s
16 -1.441872 1 C py 45 -1.441828 2 C py
Vector 33 Occ=0.000000D+00 E= 4.562567D-01
MO Center= 1.2D-05, -3.8D-05, 1.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.184484 5 H s 91 -2.184500 6 H s
82 1.718615 5 H s 92 -1.718602 6 H s
17 1.521287 1 C pz 46 1.521235 2 C pz
61 -1.166537 3 H s 111 1.166216 8 H s
71 -1.018372 4 H s 101 1.018705 7 H s
Vector 34 Occ=0.000000D+00 E= 4.699196D-01
MO Center= 3.2D-05, -9.5D-05, 3.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.792603 1 C pz 46 -1.792946 2 C pz
13 -1.411617 1 C pz 42 1.411597 2 C pz
16 1.149301 1 C py 45 -1.148824 2 C py
80 -1.015250 5 H s 90 -1.015282 6 H s
81 0.975961 5 H s 91 0.976035 6 H s
Vector 35 Occ=0.000000D+00 E= 4.699320D-01
MO Center= -3.2D-05, 9.4D-05, -3.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.699439 1 C py 45 -1.699757 2 C py
12 -1.338099 1 C py 41 1.338082 2 C py
17 -1.216861 1 C pz 46 1.216363 2 C pz
13 0.957846 1 C pz 42 -0.957875 2 C pz
70 -0.922164 4 H s 100 -0.922002 7 H s
Vector 36 Occ=0.000000D+00 E= 5.651583D-01
MO Center= -7.8D-08, -1.5D-07, 1.6D-06, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.534839 1 C s 39 -19.534838 2 C s
6 -5.817753 1 C s 35 5.817753 2 C s
24 -3.142328 1 C dxx 53 3.142328 2 C dxx
27 -3.054627 1 C dyy 29 -3.043169 1 C dzz
56 3.054626 2 C dyy 58 3.043169 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.765995D-01
MO Center= -1.7D-05, 5.1D-05, -2.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.413241 5 H s 92 1.413245 6 H s
13 1.343389 1 C pz 42 1.343326 2 C pz
80 1.033177 5 H s 90 -1.033177 6 H s
28 -0.871608 1 C dyz 57 0.871674 2 C dyz
81 0.770777 5 H s 91 -0.770784 6 H s
Vector 38 Occ=0.000000D+00 E= 5.766097D-01
MO Center= 1.7D-05, -5.2D-05, 3.0D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.273505 1 C py 41 1.273441 2 C py
72 -1.228660 4 H s 102 1.228548 7 H s
62 1.219487 3 H s 112 -1.219600 8 H s
70 0.897972 4 H s 100 -0.898050 7 H s
60 -0.891489 3 H s 110 0.891409 8 H s
Vector 39 Occ=0.000000D+00 E= 5.903284D-01
MO Center= -2.8D-07, 1.4D-06, 7.7D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.484985 1 C s 39 10.484989 2 C s
6 -3.130149 1 C s 35 -3.130150 2 C s
61 -1.785440 3 H s 71 -1.785550 4 H s
81 -1.785531 5 H s 91 -1.785537 6 H s
101 -1.785549 7 H s 111 -1.785436 8 H s
Vector 40 Occ=0.000000D+00 E= 6.043240D-01
MO Center= -6.3D-06, 1.8D-05, -2.0D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.186952 1 C pz 42 2.186771 2 C pz
81 1.881314 5 H s 91 -1.881324 6 H s
82 -1.740302 5 H s 92 1.740320 6 H s
71 -1.093547 4 H s 101 1.093384 7 H s
72 1.011947 4 H s 102 -1.011771 7 H s
Vector 41 Occ=0.000000D+00 E= 6.043293D-01
MO Center= 6.9D-06, -2.0D-05, 1.8D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.072235 1 C py 41 2.072067 2 C py
61 -1.717408 3 H s 111 1.717326 8 H s
62 1.588997 3 H s 112 -1.588910 8 H s
71 1.539698 4 H s 101 -1.539814 7 H s
72 -1.424622 4 H s 102 1.424746 7 H s
Vector 42 Occ=0.000000D+00 E= 6.233295D-01
MO Center= -2.9D-06, 5.5D-06, 4.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.728873 1 C py 41 -2.728869 2 C py
61 -2.447780 3 H s 111 -2.447759 8 H s
62 2.195727 3 H s 112 2.195718 8 H s
81 1.392943 5 H s 91 1.393122 6 H s
82 -1.249627 5 H s 92 -1.249796 6 H s
Vector 43 Occ=0.000000D+00 E= 6.233314D-01
MO Center= 3.1D-06, -5.7D-06, -4.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.882381 1 C pz 42 -2.882391 2 C pz
71 -2.217518 4 H s 101 -2.217618 7 H s
81 2.022103 5 H s 91 2.021977 6 H s
72 1.989129 4 H s 102 1.989225 7 H s
82 -1.813998 5 H s 92 -1.813874 6 H s
Vector 44 Occ=0.000000D+00 E= 6.298472D-01
MO Center= -1.1D-07, 2.1D-07, 1.3D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.729055 1 C s 39 -6.729055 2 C s
11 4.963897 1 C px 40 4.963891 2 C px
15 -2.842815 1 C px 44 -2.842814 2 C px
14 -2.030107 1 C s 43 2.030108 2 C s
12 1.685187 1 C py 41 1.685202 2 C py
Vector 45 Occ=0.000000D+00 E= 7.262991D-01
MO Center= 5.8D-07, -3.6D-07, 4.8D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.067699 1 C s 43 7.067705 2 C s
61 -3.043428 3 H s 71 -3.043398 4 H s
81 -3.043382 5 H s 91 -3.043382 6 H s
101 -3.043398 7 H s 111 -3.043431 8 H s
10 2.596668 1 C s 39 2.596666 2 C s
Vector 46 Occ=0.000000D+00 E= 7.622666D-01
MO Center= -4.3D-07, -6.1D-08, 3.2D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.502518 1 C s 43 -22.502513 2 C s
10 -8.469748 1 C s 39 8.469748 2 C s
15 4.277915 1 C px 44 4.277916 2 C px
11 -3.325379 1 C px 40 -3.325380 2 C px
61 -1.970940 3 H s 71 -1.970952 4 H s
Vector 47 Occ=0.000000D+00 E= 8.370284D-01
MO Center= 2.6D-05, -7.6D-05, 4.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.530584 1 C py 41 -1.530564 2 C py
60 -0.961103 3 H s 110 -0.961104 8 H s
70 0.950268 4 H s 100 0.950266 7 H s
13 -0.886447 1 C pz 42 0.886489 2 C pz
25 -0.585138 1 C dxy 54 -0.585086 2 C dxy
Vector 48 Occ=0.000000D+00 E= 8.370483D-01
MO Center= -2.5D-05, 7.5D-05, -4.7D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.614621 1 C pz 42 -1.614598 2 C pz
80 1.103386 5 H s 90 1.103384 6 H s
12 0.836577 1 C py 41 -0.836619 2 C py
28 -0.706953 1 C dyz 57 -0.706955 2 C dyz
82 -0.611503 5 H s 92 -0.611502 6 H s
Vector 49 Occ=0.000000D+00 E= 8.840262D-01
MO Center= 5.7D-08, -3.3D-07, 4.3D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537631 3 H pz 118 0.537631 8 H pz
87 0.444379 5 H py 97 0.444321 6 H py
77 -0.437431 4 H py 107 -0.437490 7 H py
78 -0.274310 4 H pz 108 -0.274263 7 H pz
88 -0.263359 5 H pz 98 -0.263407 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.562628D-01
MO Center= 1.3D-07, -2.5D-07, 5.6D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.548939 3 H pz 118 -0.548939 8 H pz
87 0.453577 5 H py 97 -0.453668 6 H py
77 -0.446712 4 H py 107 0.446619 7 H py
78 -0.280057 4 H pz 108 0.280117 7 H pz
88 -0.268918 5 H pz 98 0.268856 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043120D+00
MO Center= 4.3D-06, -1.5D-05, 3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.635006 3 H s 110 1.634990 8 H s
12 -1.438682 1 C py 41 1.438693 2 C py
25 1.398437 1 C dxy 54 1.398408 2 C dxy
70 -1.098043 4 H s 100 -1.098099 7 H s
29 0.827519 1 C dzz 58 0.827547 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.043126D+00
MO Center= -4.4D-06, 1.5D-05, -3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.930984 1 C dyz 57 1.931023 2 C dyz
80 -1.577888 5 H s 90 -1.577909 6 H s
13 -1.518792 1 C pz 42 1.518808 2 C pz
70 1.254062 4 H s 100 1.254017 7 H s
17 0.762408 1 C pz 46 -0.762386 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.123554D+00
MO Center= 2.2D-07, -6.0D-07, -1.4D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.446880 1 C s 39 -4.446880 2 C s
6 -2.430918 1 C s 35 2.430919 2 C s
29 -1.769431 1 C dzz 58 1.769432 2 C dzz
27 -1.665263 1 C dyy 56 1.665264 2 C dyy
14 1.610040 1 C s 43 -1.610040 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176923D+00
MO Center= 6.9D-08, -2.0D-07, 2.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.015468 1 C s 39 4.015467 2 C s
6 -2.542127 1 C s 35 -2.542127 2 C s
29 -2.302108 1 C dzz 58 -2.302107 2 C dzz
27 -2.087930 1 C dyy 56 -2.087932 2 C dyy
25 1.261683 1 C dxy 54 1.261682 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186651D+00
MO Center= 1.2D-05, -4.4D-05, 1.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.097995 1 C pz 42 -3.097833 2 C pz
12 2.225016 1 C py 41 -2.225210 2 C py
80 1.226140 5 H s 90 1.226209 6 H s
82 -1.042790 5 H s 92 -1.042862 6 H s
81 0.859325 5 H s 91 0.859232 6 H s
Vector 56 Occ=0.000000D+00 E= 1.186682D+00
MO Center= -1.3D-05, 4.8D-05, -1.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.937237 1 C py 41 -2.937111 2 C py
13 -2.355402 1 C pz 42 2.355588 2 C pz
70 1.147514 4 H s 100 1.147319 7 H s
11 -0.984767 1 C px 40 0.984723 2 C px
60 -0.976719 3 H s 72 -0.975791 4 H s
Vector 57 Occ=0.000000D+00 E= 1.195879D+00
MO Center= 2.6D-05, -1.0D-04, 9.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.306880 1 C py 41 1.306280 2 C py
76 0.696170 4 H px 106 0.696064 7 H px
61 -0.611515 3 H s 111 0.611288 8 H s
13 -0.566000 1 C pz 42 -0.567447 2 C pz
67 -0.554946 3 H py 117 -0.554949 8 H py
Vector 58 Occ=0.000000D+00 E= 1.195883D+00
MO Center= -2.5D-05, 9.5D-05, -9.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.379445 1 C pz 42 1.378902 2 C pz
86 0.751509 5 H px 96 0.751653 6 H px
81 0.659040 5 H s 91 -0.659114 6 H s
80 0.581947 5 H s 90 -0.581968 6 H s
12 0.534012 1 C py 41 0.535354 2 C py
Vector 59 Occ=0.000000D+00 E= 1.234380D+00
MO Center= -2.5D-05, 7.4D-05, -4.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.188952 1 C dxy 54 -1.188556 2 C dxy
70 -1.103831 4 H s 100 1.103708 7 H s
60 1.090855 3 H s 110 -1.090984 8 H s
71 0.868961 4 H s 101 -0.869250 7 H s
61 -0.859076 3 H s 111 0.858774 8 H s
Vector 60 Occ=0.000000D+00 E= 1.234396D+00
MO Center= 2.5D-05, -7.3D-05, 4.2D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.266964 5 H s 90 -1.266965 6 H s
26 -1.113408 1 C dxz 55 1.113052 2 C dxz
81 -0.997684 5 H s 91 0.997680 6 H s
82 -0.881935 5 H s 92 0.881937 6 H s
28 -0.843599 1 C dyz 57 0.843291 2 C dyz
Vector 61 Occ=0.000000D+00 E= 1.352033D+00
MO Center= 1.4D-07, -6.6D-07, -5.9D-08, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.042278 1 C s 39 -3.042276 2 C s
6 2.914347 1 C s 35 2.914347 2 C s
11 -2.357444 1 C px 40 2.357441 2 C px
24 2.044484 1 C dxx 53 2.044483 2 C dxx
27 1.834777 1 C dyy 56 1.834772 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.369188D+00
MO Center= 8.4D-08, -1.5D-07, 2.9D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.591374 1 C s 39 -8.591374 2 C s
11 4.862714 1 C px 40 4.862715 2 C px
25 1.907063 1 C dxy 54 -1.907062 2 C dxy
24 1.704887 1 C dxx 53 -1.704887 2 C dxx
12 1.651069 1 C py 41 1.651069 2 C py
Vector 63 Occ=0.000000D+00 E= 1.423953D+00
MO Center= 2.3D-05, -6.8D-05, 6.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.300004 1 C dxz 55 -1.300291 2 C dxz
81 -1.281454 5 H s 91 1.281376 6 H s
28 -1.246815 1 C dyz 57 1.247106 2 C dyz
77 0.929685 4 H py 107 0.929540 7 H py
27 0.911720 1 C dyy 56 -0.911488 2 C dyy
Vector 64 Occ=0.000000D+00 E= 1.423966D+00
MO Center= -2.3D-05, 6.8D-05, -5.7D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.249970 4 H s 101 -1.250081 7 H s
28 -1.221173 1 C dyz 57 1.220881 2 C dyz
26 1.179731 1 C dxz 55 -1.179415 2 C dxz
27 -0.966676 1 C dyy 56 0.966895 2 C dyy
61 -0.969455 3 H s 111 0.969207 8 H s
Vector 65 Occ=0.000000D+00 E= 1.466777D+00
MO Center= -1.6D-05, 4.6D-05, -5.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.270268 3 H s 110 -1.269784 8 H s
27 1.247565 1 C dyy 56 1.247607 2 C dyy
66 -1.146608 3 H px 116 1.146436 8 H px
70 1.023354 4 H s 100 1.024291 7 H s
8 0.999661 1 C py 37 -0.999399 2 C py
Vector 66 Occ=0.000000D+00 E= 1.466792D+00
MO Center= 1.6D-05, -4.6D-05, 6.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.776353 1 C dxz 55 1.776576 2 C dxz
28 -1.471494 1 C dyz 57 -1.471336 2 C dyz
80 1.324275 5 H s 90 1.324532 6 H s
9 1.055165 1 C pz 38 -1.054888 2 C pz
13 0.994885 1 C pz 42 -0.994448 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.501856D+00
MO Center= -7.1D-06, 1.8D-05, 4.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.862207 5 H s 90 3.862170 6 H s
28 3.515525 1 C dyz 57 -3.515502 2 C dyz
13 -2.490682 1 C pz 42 -2.490258 2 C pz
70 1.935483 4 H s 100 -1.934993 7 H s
60 1.925000 3 H s 110 -1.925560 8 H s
Vector 68 Occ=0.000000D+00 E= 1.501876D+00
MO Center= 7.4D-06, -1.9D-05, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.347229 3 H s 70 -3.341237 4 H s
100 3.341568 7 H s 110 -3.346904 8 H s
12 -2.360621 1 C py 41 -2.360215 2 C py
28 -2.114189 1 C dyz 57 2.114218 2 C dyz
25 2.010762 1 C dxy 54 -2.010860 2 C dxy
Vector 69 Occ=0.000000D+00 E= 1.508492D+00
MO Center= -2.0D-07, 1.1D-06, -1.7D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.616723 1 C s 39 6.616724 2 C s
6 -3.047416 1 C s 35 -3.047417 2 C s
29 -2.750206 1 C dzz 58 -2.750202 2 C dzz
27 -2.724027 1 C dyy 56 -2.724030 2 C dyy
14 -2.708843 1 C s 43 -2.708843 2 C s
Vector 70 Occ=0.000000D+00 E= 1.538307D+00
MO Center= 1.9D-07, -5.6D-07, -6.5D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.039187 1 C s 39 -16.039187 2 C s
6 -6.481811 1 C s 35 6.481811 2 C s
24 -5.031058 1 C dxx 53 5.031057 2 C dxx
27 -4.968966 1 C dyy 29 -4.960358 1 C dzz
56 4.968966 2 C dyy 58 4.960359 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.611787D+00
MO Center= 1.5D-06, -3.4D-06, 2.3D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.498805 1 C dxy 54 3.498819 2 C dxy
60 2.183573 3 H s 110 2.183528 8 H s
80 -1.665777 5 H s 90 -1.665947 6 H s
67 -1.509447 3 H py 117 1.509410 8 H py
12 -1.458702 1 C py 41 1.458726 2 C py
Vector 72 Occ=0.000000D+00 E= 1.611796D+00
MO Center= -1.2D-06, 2.7D-06, -1.4D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.067633 1 C dxz 55 4.067696 2 C dxz
70 2.222745 4 H s 100 2.222928 7 H s
28 1.553378 1 C dyz 57 1.553308 2 C dyz
80 -1.559054 5 H s 90 -1.558714 6 H s
13 -1.541425 1 C pz 42 1.541465 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.614769D+00
MO Center= -4.5D-07, 5.8D-07, 1.4D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.469205 1 C s 43 -11.469203 2 C s
6 6.526187 1 C s 35 -6.526186 2 C s
10 -6.132041 1 C s 39 6.132041 2 C s
29 3.754514 1 C dzz 58 -3.754516 2 C dzz
27 3.661564 1 C dyy 56 -3.661567 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.674909D+00
MO Center= 2.2D-07, -1.3D-07, 1.3D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.098995 1 C s 39 6.098995 2 C s
14 3.852611 1 C s 43 3.852613 2 C s
61 -2.441689 3 H s 71 -2.441634 4 H s
81 -2.441894 5 H s 91 -2.441893 6 H s
101 -2.441633 7 H s 111 -2.441691 8 H s
Vector 75 Occ=0.000000D+00 E= 2.533819D+00
MO Center= -1.3D-05, 3.9D-05, -5.5D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.382325 4 H s 100 2.382472 7 H s
60 -1.910598 3 H s 110 -1.910307 8 H s
12 1.162791 1 C py 41 -1.162586 2 C py
13 -1.032593 1 C pz 42 1.032851 2 C pz
69 -0.800165 4 H s 99 -0.800231 7 H s
Vector 76 Occ=0.000000D+00 E= 2.533827D+00
MO Center= 1.3D-05, -3.9D-05, 5.5D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.478696 5 H s 90 2.478614 6 H s
60 -1.647772 3 H s 110 -1.648105 8 H s
13 1.226233 1 C pz 42 -1.226017 2 C pz
12 0.975721 1 C py 41 -0.975965 2 C py
70 -0.830838 4 H s 79 -0.832523 5 H s
Vector 77 Occ=0.000000D+00 E= 2.808225D+00
MO Center= -1.7D-05, 5.1D-05, 3.4D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.393017 4 H s 100 -2.393146 7 H s
60 -1.664373 3 H s 110 1.663959 8 H s
69 -0.961826 4 H s 99 0.961875 7 H s
13 -0.892007 1 C pz 42 -0.892533 2 C pz
12 0.800907 1 C py 41 0.800382 2 C py
Vector 78 Occ=0.000000D+00 E= 2.808241D+00
MO Center= 1.7D-05, -4.8D-05, -2.9D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.341714 5 H s 90 -2.341558 6 H s
60 -1.802399 3 H s 110 1.802768 8 H s
79 -0.941411 5 H s 89 0.941351 6 H s
12 0.843246 1 C py 13 0.844307 1 C pz
41 0.843745 2 C py 42 0.843753 2 C pz
Vector 79 Occ=0.000000D+00 E= 2.874286D+00
MO Center= -3.7D-06, -1.5D-06, 1.9D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.346401 1 C s 43 -6.346394 2 C s
60 3.227655 3 H s 70 3.227511 4 H s
80 3.228690 5 H s 90 -3.228682 6 H s
100 -3.227502 7 H s 110 -3.227646 8 H s
6 -3.147858 1 C s 35 3.147856 2 C s
Vector 80 Occ=0.000000D+00 E= 2.877323D+00
MO Center= 4.8D-06, -1.9D-06, -1.6D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.266277 1 C s 39 2.266284 2 C s
60 -1.797127 3 H s 70 -1.797064 4 H s
80 -1.796970 5 H s 90 -1.796977 6 H s
100 -1.797073 7 H s 110 -1.797158 8 H s
14 -1.418530 1 C s 43 -1.418561 2 C s
Vector 81 Occ=0.000000D+00 E= 3.039633D+00
MO Center= 9.0D-08, -1.8D-07, 8.6D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.075274 1 C s 39 -1.075274 2 C s
7 0.980647 1 C px 36 -0.980647 2 C px
60 0.953639 3 H s 70 0.953826 4 H s
80 0.953356 5 H s 90 0.953356 6 H s
100 0.953826 7 H s 110 0.953639 8 H s
Vector 82 Occ=0.000000D+00 E= 3.232230D+00
MO Center= 2.1D-07, 9.0D-06, -5.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.621070 4 H s 100 -1.621273 7 H s
60 1.597297 3 H s 110 1.597095 8 H s
12 -1.023183 1 C py 41 1.023007 2 C py
25 0.836863 1 C dxy 54 0.836739 2 C dxy
13 0.624725 1 C pz 42 -0.625055 2 C pz
Vector 83 Occ=0.000000D+00 E= 3.232270D+00
MO Center= 2.7D-06, -1.0D-05, 5.5D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.858288 5 H s 90 1.858283 6 H s
13 1.079449 1 C pz 42 -1.079254 2 C pz
28 -0.954516 1 C dyz 57 -0.954475 2 C dyz
60 -0.949282 3 H s 110 -0.949637 8 H s
70 -0.908290 4 H s 100 -0.907925 7 H s
Vector 84 Occ=0.000000D+00 E= 3.255462D+00
MO Center= -8.7D-06, 1.6D-05, -9.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.185398 1 C dxy 54 -1.185245 2 C dxy
60 1.133817 3 H s 70 -1.138817 4 H s
100 1.138896 7 H s 110 -1.133724 8 H s
19 -0.788342 1 C dxy 48 0.788259 2 C dxy
28 -0.766190 1 C dyz 57 0.766236 2 C dyz
Vector 85 Occ=0.000000D+00 E= 3.255486D+00
MO Center= 5.8D-06, -1.5D-05, 9.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.311870 5 H s 90 1.311871 6 H s
28 1.282967 1 C dyz 57 -1.282952 2 C dyz
26 0.738688 1 C dxz 55 -0.738482 2 C dxz
22 -0.717742 1 C dyz 51 0.717742 2 C dyz
25 0.675928 1 C dxy 54 -0.676186 2 C dxy
Vector 86 Occ=0.000000D+00 E= 3.460492D+00
MO Center= -7.2D-07, 1.5D-06, -1.1D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.829467 1 C dyy 56 -0.829803 2 C dyy
28 0.752344 1 C dyz 57 -0.752012 2 C dyz
29 -0.712351 1 C dzz 58 0.712547 2 C dzz
26 -0.618131 1 C dxz 55 0.617114 2 C dxz
21 -0.563896 1 C dyy 50 0.564113 2 C dyy
Vector 87 Occ=0.000000D+00 E= 3.460531D+00
MO Center= 1.6D-06, -2.7D-06, 1.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.161658 1 C dyz 57 -1.161890 2 C dyz
26 -1.032252 1 C dxz 55 1.032856 2 C dxz
20 0.841694 1 C dxz 49 -0.842027 2 C dxz
22 -0.602620 1 C dyz 51 0.602847 2 C dyz
27 -0.498680 1 C dyy 56 0.498133 2 C dyy
Vector 88 Occ=0.000000D+00 E= 3.460875D+00
MO Center= -5.9D-09, 7.9D-07, -2.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.345113 1 C s 39 -5.345113 2 C s
11 3.393276 1 C px 40 3.393262 2 C px
7 1.567693 1 C px 36 1.567688 2 C px
24 1.471681 1 C dxx 53 -1.471667 2 C dxx
25 1.365337 1 C dxy 54 -1.365367 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562069D+00
MO Center= -3.7D-06, 1.1D-05, -6.6D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.505755 1 C py 41 -1.505322 2 C py
26 -1.095374 1 C dxz 55 -1.094433 2 C dxz
25 1.038439 1 C dxy 54 1.038783 2 C dxy
27 0.987082 1 C dyy 56 0.987309 2 C dyy
13 -0.878913 1 C pz 42 0.879737 2 C pz
Vector 90 Occ=0.000000D+00 E= 3.562109D+00
MO Center= 3.4D-06, -1.1D-05, 6.6D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.954795 1 C dxz 55 1.955316 2 C dxz
13 1.588431 1 C pz 42 -1.587977 2 C pz
20 -1.081203 1 C dxz 49 -1.081413 2 C dxz
80 0.881561 5 H s 90 0.881574 6 H s
12 0.829490 1 C py 41 -0.830271 2 C py
Vector 91 Occ=0.000000D+00 E= 3.633685D+00
MO Center= 6.7D-06, -1.4D-05, 6.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.943717 4 H s 100 1.944160 7 H s
60 -1.784727 3 H s 110 -1.784172 8 H s
8 1.753574 1 C py 37 -1.752996 2 C py
9 -1.225637 1 C pz 38 1.226573 2 C pz
25 -1.209643 1 C dxy 54 -1.209242 2 C dxy
Vector 92 Occ=0.000000D+00 E= 3.633727D+00
MO Center= -5.3D-06, 1.5D-05, -5.8D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.149866 5 H s 90 2.149789 6 H s
9 1.849836 1 C pz 38 -1.849206 2 C pz
60 -1.216288 3 H s 110 -1.217137 8 H s
8 1.156993 1 C py 37 -1.157892 2 C py
28 -1.100792 1 C dyz 57 -1.100295 2 C dyz
Vector 93 Occ=0.000000D+00 E= 3.643999D+00
MO Center= -5.0D-07, 9.3D-07, 9.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.586055 1 C s 35 3.586055 2 C s
60 -2.595799 3 H s 70 -2.595580 4 H s
80 -2.599687 5 H s 90 -2.599654 6 H s
100 -2.595583 7 H s 110 -2.595828 8 H s
29 2.195342 1 C dzz 58 2.195332 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.670200D+00
MO Center= -2.9D-06, 1.4D-05, -3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.932563 1 C dyz 57 -2.932495 2 C dyz
80 -2.916381 5 H s 90 2.916767 6 H s
9 -2.558195 1 C pz 38 -2.558004 2 C pz
70 2.384397 4 H s 100 -2.383712 7 H s
13 -1.809724 1 C pz 42 -1.809481 2 C pz
Vector 95 Occ=0.000000D+00 E= 3.670206D+00
MO Center= 1.9D-06, -1.6D-05, 3.8D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.060523 3 H s 110 -3.060309 8 H s
8 -2.423071 1 C py 37 -2.422880 2 C py
25 2.046398 1 C dxy 54 -2.046390 2 C dxy
70 -1.991209 4 H s 100 1.992029 7 H s
12 -1.714160 1 C py 41 -1.713931 2 C py
Vector 96 Occ=0.000000D+00 E= 3.785434D+00
MO Center= 4.4D-07, -3.3D-07, 1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515177 3 H pz 115 0.515177 8 H pz
84 0.425823 5 H py 94 0.425754 6 H py
74 -0.419143 4 H py 104 -0.419213 7 H py
68 -0.364445 3 H pz 118 -0.364441 8 H pz
87 -0.301104 5 H py 97 -0.301260 6 H py
Vector 97 Occ=0.000000D+00 E= 3.863323D+00
MO Center= -2.4D-07, -3.2D-07, 1.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522299 3 H pz 115 -0.522299 8 H pz
84 0.431623 5 H py 94 -0.431604 6 H py
74 -0.424967 4 H py 104 0.424988 7 H py
68 -0.394845 3 H pz 118 0.394846 8 H pz
87 -0.326397 5 H py 97 0.326321 6 H py
Vector 98 Occ=0.000000D+00 E= 3.981302D+00
MO Center= 4.9D-06, -1.5D-05, -2.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.650254 1 C s 43 -6.650254 2 C s
11 -2.013680 1 C px 40 -2.013688 2 C px
10 -1.642363 1 C s 39 1.642363 2 C s
15 1.498317 1 C px 44 1.498317 2 C px
7 -1.444330 1 C px 36 -1.444347 2 C px
Vector 99 Occ=0.000000D+00 E= 3.986566D+00
MO Center= -4.3D-05, 1.3D-04, -5.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.922699 4 H s 100 0.922434 7 H s
60 -0.846374 3 H s 110 -0.846727 8 H s
8 0.778333 1 C py 37 -0.778455 2 C py
67 0.559666 3 H py 117 -0.559630 8 H py
73 0.548165 4 H px 103 -0.548263 7 H px
Vector 100 Occ=0.000000D+00 E= 3.986609D+00
MO Center= 3.8D-05, -1.1D-04, 5.6D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.021655 5 H s 90 1.021729 6 H s
9 0.821099 1 C pz 38 -0.821206 2 C pz
83 0.593602 5 H px 93 -0.593617 6 H px
60 -0.576804 3 H s 110 -0.576222 8 H s
88 0.564154 5 H pz 98 -0.564133 6 H pz
Vector 101 Occ=0.000000D+00 E= 4.043012D+00
MO Center= -4.1D-05, 1.2D-04, -8.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.592634 4 H px 106 0.592665 7 H px
66 -0.586045 3 H px 116 -0.586071 8 H px
73 -0.564525 4 H px 103 -0.564647 7 H px
12 0.537705 1 C py 41 0.537808 2 C py
63 0.493964 3 H px 113 0.493865 8 H px
Vector 102 Occ=0.000000D+00 E= 4.043034D+00
MO Center= 4.1D-05, -1.2D-04, 8.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.678069 5 H px 96 -0.678086 6 H px
83 0.653292 5 H px 93 0.653319 6 H px
20 0.584447 1 C dxz 49 -0.584401 2 C dxz
13 -0.567538 1 C pz 42 -0.567648 2 C pz
26 -0.522152 1 C dxz 55 0.522159 2 C dxz
Vector 103 Occ=0.000000D+00 E= 4.090336D+00
MO Center= 2.3D-06, -5.8D-06, 4.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.563174 5 H py 94 0.563132 6 H py
87 -0.543478 5 H py 97 -0.543411 6 H py
12 0.466624 1 C py 41 0.466572 2 C py
8 -0.366908 1 C py 37 -0.366831 2 C py
27 -0.356539 1 C dyy 77 -0.357650 4 H py
Vector 104 Occ=0.000000D+00 E= 4.090345D+00
MO Center= -2.3D-06, 5.6D-06, -4.5D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.629335 1 C dyz 57 -0.629336 2 C dyz
65 0.616599 3 H pz 115 0.616575 8 H pz
68 -0.588750 3 H pz 118 -0.588713 8 H pz
13 0.492390 1 C pz 42 0.492334 2 C pz
74 0.475382 4 H py 104 0.475447 7 H py
Vector 105 Occ=0.000000D+00 E= 4.176824D+00
MO Center= 4.0D-06, -1.3D-05, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.934381 1 C py 41 -0.934339 2 C py
87 -0.592429 5 H py 97 0.592408 6 H py
84 0.554101 5 H py 94 -0.554080 6 H py
77 -0.491653 4 H py 107 0.491632 7 H py
8 -0.431468 1 C py 37 0.431444 2 C py
Vector 106 Occ=0.000000D+00 E= 4.176833D+00
MO Center= -1.8D-06, 6.6D-06, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.986343 1 C pz 42 -0.986309 2 C pz
68 -0.686800 3 H pz 118 0.686783 8 H pz
65 0.671151 3 H pz 115 -0.671139 8 H pz
26 -0.598717 1 C dxz 55 -0.598707 2 C dxz
9 -0.455463 1 C pz 38 0.455451 2 C pz
Vector 107 Occ=0.000000D+00 E= 4.177884D+00
MO Center= -1.3D-06, 4.3D-06, -2.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.903476 1 C s 39 -0.903476 2 C s
7 -0.726347 1 C px 36 -0.726340 2 C px
24 -0.653939 1 C dxx 53 0.653934 2 C dxx
11 0.510118 1 C px 40 0.510103 2 C px
73 0.475742 4 H px 83 0.475984 5 H px
Vector 108 Occ=0.000000D+00 E= 4.286247D+00
MO Center= -2.1D-08, -3.5D-07, 7.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.644819 1 C s 43 1.644819 2 C s
11 -1.036156 1 C px 40 1.036156 2 C px
61 -0.872723 3 H s 71 -0.872698 4 H s
81 -0.872684 5 H s 91 -0.872685 6 H s
101 -0.872698 7 H s 111 -0.872723 8 H s
Vector 109 Occ=0.000000D+00 E= 4.332029D+00
MO Center= 6.6D-08, -2.6D-07, 1.7D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.659190 1 C s 43 1.659190 2 C s
10 1.031312 1 C s 39 1.031311 2 C s
60 -0.963642 3 H s 70 -0.963650 4 H s
80 -0.963757 5 H s 90 -0.963756 6 H s
100 -0.963650 7 H s 110 -0.963643 8 H s
Vector 110 Occ=0.000000D+00 E= 4.802875D+00
MO Center= 1.7D-07, -4.3D-07, 7.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.528407 1 C s 43 -2.528407 2 C s
7 1.552047 1 C px 36 1.552047 2 C px
24 1.178587 1 C dxx 53 -1.178586 2 C dxx
6 1.082552 1 C s 35 -1.082552 2 C s
27 0.702573 1 C dyy 56 -0.702573 2 C dyy
Vector 111 Occ=0.000000D+00 E= 4.999251D+00
MO Center= 4.3D-05, -1.3D-04, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.996010 1 C py 37 0.996130 2 C py
60 -0.951113 3 H s 110 0.951207 8 H s
70 0.875429 4 H s 100 -0.875307 7 H s
19 -0.728355 1 C dxy 48 0.728542 2 C dxy
64 0.525588 3 H py 114 0.525712 8 H py
Vector 112 Occ=0.000000D+00 E= 4.999319D+00
MO Center= -4.4D-05, 1.3D-04, -1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.051017 1 C pz 38 1.051145 2 C pz
80 1.054488 5 H s 90 -1.054472 6 H s
22 -0.920683 1 C dyz 51 0.921019 2 C dyz
85 0.614560 5 H pz 95 0.614493 6 H pz
70 -0.592941 4 H s 100 0.593119 7 H s
Vector 113 Occ=0.000000D+00 E= 5.054943D+00
MO Center= 4.9D-05, -1.4D-04, 9.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.845217 1 C py 37 -0.845451 2 C py
19 -0.763907 1 C dxy 48 -0.764090 2 C dxy
22 0.506138 1 C dyz 51 0.505557 2 C dyz
75 -0.494468 4 H pz 105 0.494343 7 H pz
60 -0.471760 3 H s 64 0.472363 3 H py
Vector 114 Occ=0.000000D+00 E= 5.055031D+00
MO Center= -4.8D-05, 1.4D-04, -9.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.922235 1 C dyz 51 -0.922559 2 C dyz
9 0.891937 1 C pz 38 -0.892185 2 C pz
85 0.588876 5 H pz 95 -0.588824 6 H pz
80 0.534241 5 H s 90 0.534219 6 H s
81 -0.473878 5 H s 91 -0.473870 6 H s
Vector 115 Occ=0.000000D+00 E= 8.801313D+00
MO Center= 8.1D-06, 2.6D-06, 1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.038614 1 C s 35 5.038662 2 C s
10 4.726029 1 C s 39 4.726096 2 C s
18 -2.332163 1 C dxx 47 -2.332188 2 C dxx
21 -2.294058 1 C dyy 23 -2.289098 1 C dzz
50 -2.294083 2 C dyy 52 -2.289123 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819396D+00
MO Center= -8.0D-06, -2.8D-06, 2.9D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197191 1 C s 39 -6.197139 2 C s
6 4.315721 1 C s 35 -4.315666 2 C s
21 -2.272210 1 C dyy 23 -2.280973 1 C dzz
50 2.272185 2 C dyy 52 2.280948 2 C dzz
18 -2.204960 1 C dxx 47 2.204934 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472860D+01
MO Center= -1.7D-07, -1.5D-07, 7.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509270 1 C s 39 5.509268 2 C s
6 4.488134 1 C s 35 4.488133 2 C s
2 -3.163844 1 C s 31 -3.163844 2 C s
18 -1.954536 1 C dxx 47 -1.954536 2 C dxx
21 -1.902962 1 C dyy 23 -1.896242 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500109D+01
MO Center= 2.4D-07, -2.0D-08, 7.0D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348664 1 C s 39 -7.348666 2 C s
6 3.485799 1 C s 35 -3.485801 2 C s
2 -3.179369 1 C s 31 3.179370 2 C s
29 -2.236738 1 C dzz 58 2.236739 2 C dzz
27 -2.222093 1 C dyy 56 2.222093 2 C dyy
center of mass
--------------
x = 0.00000009 y = -0.00000022 z = 0.00000014
moments of inertia (a.u.)
------------------
29.271104385103 -20.576577715434 -0.322329769907
-20.576577715434 82.888637309442 -0.109540258827
-0.322329769907 -0.109540258827 89.872970597452
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000000 -0.000001 -0.000001 0.000002
1 0 1 0 -0.000000 0.000002 0.000002 -0.000005
1 0 0 1 -0.000000 -0.000001 -0.000001 0.000002
2 2 0 0 -11.568347 -30.382153 -30.382153 49.195959
2 1 1 0 -0.153681 -6.551719 -6.551719 12.949757
2 1 0 1 -0.002506 -0.102630 -0.102630 0.202755
2 0 2 0 -11.168012 -13.309841 -13.309841 15.451670
2 0 1 1 -0.000780 -0.034860 -0.034860 0.068940
2 0 0 2 -11.115726 -11.085984 -11.085984 11.056242
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-122922.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 167.3 date: Mon Jun 21 07:31:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 167.4
Time prior to 1st pass: 167.4
Total DFT energy = -79.803334880122
One electron energy = -189.484413952599
Coulomb energy = 80.370781092940
Exchange-Corr. energy = -13.048053302984
Nuclear repulsion energy = 42.358351282521
Numeric. integr. density = 17.999992722689
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.354403 -0.463258 -0.007263 0.005074 -0.000260 -0.000002
2 C 1.364403 0.463257 0.007263 0.000000 0.000000 0.000000
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 196.1 date: Mon Jun 21 07:32:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 196.2
Time prior to 1st pass: 196.2
Total DFT energy = -79.803336506927
One electron energy = -189.344250027111
Coulomb energy = 80.301493224733
Exchange-Corr. energy = -13.048044970385
Nuclear repulsion energy = 42.287465265836
Numeric. integr. density = 17.999992597003
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.374403 -0.463258 -0.007263 -0.004883 0.000346 0.000010
2 C 1.364403 0.463257 0.007263 0.000000 0.000000 0.000000
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 224.9 date: Mon Jun 21 07:32:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 225.0
Time prior to 1st pass: 225.0
Total DFT energy = -79.803330942392
One electron energy = -189.437866744458
Coulomb energy = 80.347765425203
Exchange-Corr. energy = -13.048046221591
Nuclear repulsion energy = 42.334816598454
Numeric. integr. density = 17.999995252913
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.453258 -0.007263 -0.000264 0.005806 0.000016
2 C 1.364403 0.463257 0.007263 0.000000 0.000000 0.000000
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 253.6 date: Mon Jun 21 07:33:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 253.7
Time prior to 1st pass: 253.7
Total DFT energy = -79.803331303259
One electron energy = -189.390272759799
Coulomb energy = 80.324233435552
Exchange-Corr. energy = -13.048041199953
Nuclear repulsion energy = 42.310749220941
Numeric. integr. density = 17.999995619831
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.473258 -0.007263 0.000329 -0.005738 0.000023
2 C 1.364403 0.463257 0.007263 0.000000 0.000000 0.000000
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 282.2 date: Mon Jun 21 07:33:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 282.3
Time prior to 1st pass: 282.3
Total DFT energy = -79.803329731663
One electron energy = -189.414410857453
Coulomb energy = 80.336169737048
Exchange-Corr. energy = -13.048043434247
Nuclear repulsion energy = 42.322954822989
Numeric. integr. density = 17.999997221648
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 0.002737 0.000041 -0.000063 0.005877
2 C 1.364403 0.463257 0.007263 0.000000 0.000000 0.000000
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 311.0 date: Mon Jun 21 07:34:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 311.1
Time prior to 1st pass: 311.1
Total DFT energy = -79.803329548718
One electron energy = -189.413665153681
Coulomb energy = 80.335799986206
Exchange-Corr. energy = -13.048042736219
Nuclear repulsion energy = 42.322578354975
Numeric. integr. density = 17.999997798047
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.017263 0.000048 -0.000055 -0.005880
2 C 1.364403 0.463257 0.007263 0.000000 0.000000 0.000000
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 339.7 date: Mon Jun 21 07:34:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 339.8
Time prior to 1st pass: 339.8
Total DFT energy = -79.803336508113
One electron energy = -189.344250029234
Coulomb energy = 80.301493221085
Exchange-Corr. energy = -13.048044970000
Nuclear repulsion energy = 42.287465270035
Numeric. integr. density = 17.999992597452
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.001845 -0.000367 -0.000002
2 C 1.374403 0.463257 0.007263 0.004883 -0.000346 -0.000010
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 370.1 date: Mon Jun 21 07:35:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 370.2
Time prior to 1st pass: 370.2
Total DFT energy = -79.803334879369
One electron energy = -189.484413949767
Coulomb energy = 80.370781095780
Exchange-Corr. energy = -13.048053303617
Nuclear repulsion energy = 42.358351278234
Numeric. integr. density = 17.999992721919
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.002032 0.000404 0.000008
2 C 1.354403 0.463257 0.007263 -0.005074 0.000260 0.000002
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 400.2 date: Mon Jun 21 07:35:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 400.3
Time prior to 1st pass: 400.3
Total DFT energy = -79.803331299795
One electron energy = -189.390272735065
Coulomb energy = 80.324233424377
Exchange-Corr. energy = -13.048041196278
Nuclear repulsion energy = 42.310749207171
Numeric. integr. density = 17.999995625704
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000319 -0.000904 0.000017
2 C 1.364403 0.473257 0.007263 -0.000329 0.005738 -0.000023
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 430.3 date: Mon Jun 21 07:36:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 430.4
Time prior to 1st pass: 430.4
Total DFT energy = -79.803330945368
One electron energy = -189.437866747078
Coulomb energy = 80.347765411878
Exchange-Corr. energy = -13.048046222408
Nuclear repulsion energy = 42.334816612240
Numeric. integr. density = 17.999995246934
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000445 0.000945 0.000019
2 C 1.364403 0.453257 0.007263 0.000264 -0.005806 -0.000016
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 460.3 date: Mon Jun 21 07:36:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 460.4
Time prior to 1st pass: 460.4
Total DFT energy = -79.803329548023
One electron energy = -189.413665151096
Coulomb energy = 80.335799987117
Exchange-Corr. energy = -13.048042736669
Nuclear repulsion energy = 42.322578352624
Numeric. integr. density = 17.999997800306
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000051 -0.000007 -0.000790
2 C 1.364403 0.463257 0.017263 -0.000048 0.000055 0.005880
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 490.4 date: Mon Jun 21 07:37:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 490.5
Time prior to 1st pass: 490.5
Total DFT energy = -79.803329732368
One electron energy = -189.414410857504
Coulomb energy = 80.336169733237
Exchange-Corr. energy = -13.048043433515
Nuclear repulsion energy = 42.322954825413
Numeric. integr. density = 17.999997219502
Total iterative time = 14.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000063 -0.000005 0.000790
2 C 1.364403 0.463257 -0.002737 -0.000041 0.000063 -0.005877
3 H -2.687445 1.114656 0.011635 0.000000 0.000000 0.000000
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 520.6 date: Mon Jun 21 07:37:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 520.7
Time prior to 1st pass: 520.7
Total DFT energy = -79.803347209142
One electron energy = -189.440055293120
Coulomb energy = 80.348889034423
Exchange-Corr. energy = -13.049217903318
Nuclear repulsion energy = 42.337036952873
Numeric. integr. density = 17.999995465389
Total iterative time = 14.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.001494 0.001355 0.000020
2 C 1.364403 0.463257 0.007263 -0.000290 0.000255 -0.000001
3 H -2.677445 1.114656 0.011635 0.001699 -0.001431 -0.000016
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 550.9 date: Mon Jun 21 07:38:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 551.0
Time prior to 1st pass: 551.0
Total DFT energy = -79.803346680060
One electron energy = -189.388411522776
Coulomb energy = 80.323303007080
Exchange-Corr. energy = -13.046872369121
Nuclear repulsion energy = 42.308634204757
Numeric. integr. density = 17.999996485506
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.001624 -0.001330 -0.000009
2 C 1.364403 0.463257 0.007263 0.000143 -0.000241 -0.000010
3 H -2.697445 1.114656 0.011635 -0.001758 0.001497 0.000022
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 581.0 date: Mon Jun 21 07:38:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 581.1
Time prior to 1st pass: 581.2
Total DFT energy = -79.803343606163
One electron energy = -189.391506204291
Coulomb energy = 80.324956843130
Exchange-Corr. energy = -13.046725052602
Nuclear repulsion energy = 42.309930807600
Numeric. integr. density = 17.999996019443
Total iterative time = 14.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.001406 -0.002126 -0.000014
2 C 1.364403 0.463257 0.007263 -0.000152 0.000118 -0.000003
3 H -2.687445 1.124656 0.011635 -0.001481 0.002333 0.000023
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 611.3 date: Mon Jun 21 07:39:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 611.4
Time prior to 1st pass: 611.4
Total DFT energy = -79.803344510525
One electron energy = -189.436973340642
Coulomb energy = 80.347241922119
Exchange-Corr. energy = -13.049368562306
Nuclear repulsion energy = 42.335755470303
Numeric. integr. density = 17.999995909740
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.001307 0.002152 0.000022
2 C 1.364403 0.463257 0.007263 0.000009 -0.000107 -0.000005
3 H -2.687445 1.104656 0.011635 0.001451 -0.002269 -0.000020
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 641.6 date: Mon Jun 21 07:39:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 641.7
Time prior to 1st pass: 641.7
Total DFT energy = -79.803355502585
One electron energy = -189.413898901559
Coulomb energy = 80.335945436524
Exchange-Corr. energy = -13.048029767306
Nuclear repulsion energy = 42.322627729756
Numeric. integr. density = 18.000000163278
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000049 -0.000008 -0.000478
2 C 1.364403 0.463257 0.007263 -0.000029 -0.000015 -0.000007
3 H -2.687445 1.114656 0.021635 -0.000025 0.000049 0.000473
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 671.9 date: Mon Jun 21 07:40:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 672.0
Time prior to 1st pass: 672.0
Total DFT energy = -79.803355564460
One electron energy = -189.414408754011
Coulomb energy = 80.336181893753
Exchange-Corr. energy = -13.048059083543
Nuclear repulsion energy = 42.322930379340
Numeric. integr. density = 18.000000065726
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000015 0.000033 0.000482
2 C 1.364403 0.463257 0.007263 -0.000028 -0.000019 0.000002
3 H -2.687445 1.114656 0.001635 0.000011 0.000004 -0.000469
4 H -1.763238 -1.632948 1.639952 0.000000 0.000000 0.000000
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 702.1 date: Mon Jun 21 07:40:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 702.2
Time prior to 1st pass: 702.2
Total DFT energy = -79.803352570403
One electron energy = -189.425451412430
Coulomb energy = 80.341606183012
Exchange-Corr. energy = -13.048414020078
Nuclear repulsion energy = 42.328906679093
Numeric. integr. density = 17.999995996685
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000495 -0.000237 0.000417
2 C 1.364403 0.463257 0.007263 -0.000129 -0.000223 0.000246
3 H -2.687445 1.114656 0.011635 0.000011 0.000132 -0.000175
4 H -1.753238 -1.632948 1.639952 0.000610 0.000307 -0.000409
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 732.4 date: Mon Jun 21 07:41:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 732.5
Time prior to 1st pass: 732.5
Total DFT energy = -79.803352397237
One electron energy = -189.402882915268
Coulomb energy = 80.330524095235
Exchange-Corr. energy = -13.047668179116
Nuclear repulsion energy = 42.316674601912
Numeric. integr. density = 17.999995965399
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000622 0.000301 -0.000366
2 C 1.364403 0.463257 0.007263 0.000007 0.000162 -0.000301
3 H -2.687445 1.114656 0.011635 -0.000065 -0.000077 0.000181
4 H -1.773238 -1.632948 1.639952 -0.000637 -0.000346 0.000469
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 762.9 date: Mon Jun 21 07:41:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 763.0
Time prior to 1st pass: 763.0
Total DFT energy = -79.803348462397
One electron energy = -189.434080645707
Coulomb energy = 80.345835026334
Exchange-Corr. energy = -13.049044715106
Nuclear repulsion energy = 42.333941872082
Numeric. integr. density = 17.999995968614
Total iterative time = 14.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000217 -0.001338 0.001291
2 C 1.364403 0.463257 0.007263 -0.000086 -0.000092 0.000049
3 H -2.687445 1.114656 0.011635 -0.000078 -0.000118 0.000210
4 H -1.763238 -1.622948 1.639952 0.000319 0.001435 -0.001366
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 793.5 date: Mon Jun 21 07:42:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 793.6
Time prior to 1st pass: 793.6
Total DFT energy = -79.803348235279
One electron energy = -189.394316117130
Coulomb energy = 80.326317846183
Exchange-Corr. energy = -13.047042072820
Nuclear repulsion energy = 42.311692108487
Numeric. integr. density = 17.999995928782
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000331 0.001390 -0.001207
2 C 1.364403 0.463257 0.007263 -0.000035 0.000035 -0.000106
3 H -2.687445 1.114656 0.011635 0.000021 0.000172 -0.000204
4 H -1.763238 -1.642948 1.639952 -0.000331 -0.001461 0.001394
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 823.9 date: Mon Jun 21 07:42:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 824.0
Time prior to 1st pass: 824.0
Total DFT energy = -79.803345452593
One electron energy = -189.388662129748
Coulomb energy = 80.323514828895
Exchange-Corr. energy = -13.046651536740
Nuclear repulsion energy = 42.308453384999
Numeric. integr. density = 18.000000250008
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000431 0.001228 -0.002248
2 C 1.364403 0.463257 0.007263 -0.000029 -0.000012 0.000020
3 H -2.687445 1.114656 0.011635 -0.000039 0.000028 0.000007
4 H -1.763238 -1.632948 1.649952 -0.000438 -0.001375 0.002441
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 854.3 date: Mon Jun 21 07:43:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 854.4
Time prior to 1st pass: 854.4
Total DFT energy = -79.803345823247
One electron energy = -189.439869397988
Coulomb energy = 80.348729485730
Exchange-Corr. energy = -13.049452808898
Nuclear repulsion energy = 42.337246897909
Numeric. integr. density = 18.000000021592
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000375 -0.001274 0.002285
2 C 1.364403 0.463257 0.007263 -0.000040 0.000014 -0.000016
3 H -2.687445 1.114656 0.011635 -0.000009 0.000041 -0.000007
4 H -1.763238 -1.632948 1.629952 0.000441 0.001382 -0.002428
5 H -1.759841 -1.590349 -1.684704 0.000000 0.000000 0.000000
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 884.6 date: Mon Jun 21 07:43:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 884.7
Time prior to 1st pass: 884.7
Total DFT energy = -79.803352593174
One electron energy = -189.425400206681
Coulomb energy = 80.341581970040
Exchange-Corr. energy = -13.048411553195
Nuclear repulsion energy = 42.328877196662
Numeric. integr. density = 17.999995921781
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000494 -0.000226 -0.000409
2 C 1.364403 0.463257 0.007263 -0.000128 -0.000214 -0.000262
3 H -2.687445 1.114656 0.011635 0.000009 0.000127 0.000184
4 H -1.763238 -1.632948 1.639952 -0.000008 0.000008 0.000089
5 H -1.749841 -1.590349 -1.684704 0.000620 0.000300 0.000417
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 914.9 date: Mon Jun 21 07:44:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 915.0
Time prior to 1st pass: 915.0
Total DFT energy = -79.803352545050
One electron energy = -189.402935202376
Coulomb energy = 80.330549926096
Exchange-Corr. energy = -13.047671188622
Nuclear repulsion energy = 42.316703919853
Numeric. integr. density = 17.999995938352
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000619 0.000290 0.000382
2 C 1.364403 0.463257 0.007263 0.000007 0.000154 0.000293
3 H -2.687445 1.114656 0.011635 -0.000063 -0.000074 -0.000180
4 H -1.763238 -1.632948 1.639952 -0.000009 -0.000070 0.000008
5 H -1.769841 -1.590349 -1.684704 -0.000627 -0.000329 -0.000472
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 945.3 date: Mon Jun 21 07:44:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 945.4
Time prior to 1st pass: 945.4
Total DFT energy = -79.803348865367
One electron energy = -189.433406848600
Coulomb energy = 80.345498843374
Exchange-Corr. energy = -13.049007720344
Nuclear repulsion energy = 42.333566860202
Numeric. integr. density = 17.999995882249
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000206 -0.001272 -0.001252
2 C 1.364403 0.463257 0.007263 -0.000084 -0.000093 -0.000065
3 H -2.687445 1.114656 0.011635 -0.000073 -0.000115 -0.000211
4 H -1.763238 -1.632948 1.639952 0.000032 0.000086 0.000204
5 H -1.759841 -1.580349 -1.684704 0.000311 0.001366 0.001340
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 975.7 date: Mon Jun 21 07:45:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 975.8
Time prior to 1st pass: 975.8
Total DFT energy = -79.803348553761
One electron energy = -189.394985654336
Coulomb energy = 80.326654183191
Exchange-Corr. energy = -13.047078973086
Nuclear repulsion energy = 42.312061890469
Numeric. integr. density = 17.999996003841
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000319 0.001330 0.001197
2 C 1.364403 0.463257 0.007263 -0.000035 0.000030 0.000096
3 H -2.687445 1.114656 0.011635 0.000023 0.000167 0.000212
4 H -1.763238 -1.632948 1.639952 -0.000050 -0.000147 -0.000101
5 H -1.759841 -1.600349 -1.684704 -0.000311 -0.001391 -0.001369
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 1006.1 date: Mon Jun 21 07:45:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1006.2
Time prior to 1st pass: 1006.2
Total DFT energy = -79.803345477119
One electron energy = -189.440411504068
Coulomb energy = 80.349004160332
Exchange-Corr. energy = -13.049480451247
Nuclear repulsion energy = 42.337542317864
Numeric. integr. density = 18.000000001226
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000379 -0.001246 -0.002340
2 C 1.364403 0.463257 0.007263 -0.000040 0.000008 0.000001
3 H -2.687445 1.114656 0.011635 -0.000010 0.000035 0.000007
4 H -1.763238 -1.632948 1.639952 -0.000035 -0.000152 -0.000198
5 H -1.759841 -1.590349 -1.674704 0.000455 0.001358 0.002501
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 1036.6 date: Mon Jun 21 07:46:21 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1036.7
Time prior to 1st pass: 1036.7
Total DFT energy = -79.803345046039
One electron energy = -189.388136087210
Coulomb energy = 80.323252911586
Exchange-Corr. energy = -13.046625230075
Nuclear repulsion energy = 42.308163359661
Numeric. integr. density = 18.000000279227
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000431 0.001210 0.002327
2 C 1.364403 0.463257 0.007263 -0.000026 -0.000015 -0.000034
3 H -2.687445 1.114656 0.011635 -0.000036 0.000027 0.000001
4 H -1.763238 -1.632948 1.639952 0.000048 0.000140 0.000230
5 H -1.759841 -1.590349 -1.694704 -0.000432 -0.001348 -0.002515
6 H 1.759773 1.590554 1.684583 0.000000 0.000000 0.000000
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 1067.0 date: Mon Jun 21 07:46:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1067.1
Time prior to 1st pass: 1067.1
Total DFT energy = -79.803352548601
One electron energy = -189.402936251820
Coulomb energy = 80.330550437121
Exchange-Corr. energy = -13.047671247445
Nuclear repulsion energy = 42.316704513543
Numeric. integr. density = 17.999995937416
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000007 -0.000154 -0.000293
2 C 1.364403 0.463257 0.007263 -0.000619 -0.000290 -0.000382
3 H -2.687445 1.114656 0.011635 -0.000010 0.000034 -0.000001
4 H -1.763238 -1.632948 1.639952 0.000006 -0.000027 0.000055
5 H -1.759841 -1.590349 -1.684704 -0.000067 -0.000037 -0.000022
6 H 1.769773 1.590554 1.684583 0.000627 0.000330 0.000472
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 1098.2 date: Mon Jun 21 07:47:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1098.3
Time prior to 1st pass: 1098.3
Total DFT energy = -79.803352589749
One electron energy = -189.425399160472
Coulomb energy = 80.341581465005
Exchange-Corr. energy = -13.048411494025
Nuclear repulsion energy = 42.328876599743
Numeric. integr. density = 17.999995923170
Total iterative time = 29.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000128 0.000214 0.000262
2 C 1.364403 0.463257 0.007263 0.000494 0.000226 0.000409
3 H -2.687445 1.114656 0.011635 -0.000043 0.000019 0.000005
4 H -1.763238 -1.632948 1.639952 -0.000023 -0.000036 0.000043
5 H -1.759841 -1.590349 -1.684704 0.000064 0.000011 -0.000029
6 H 1.749773 1.590554 1.684583 -0.000620 -0.000299 -0.000417
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 1143.8 date: Mon Jun 21 07:48:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1143.9
Time prior to 1st pass: 1143.9
Total DFT energy = -79.803348545271
One electron energy = -189.394982477954
Coulomb energy = 80.326652613966
Exchange-Corr. energy = -13.047078801524
Nuclear repulsion energy = 42.312060120241
Numeric. integr. density = 17.999996003282
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000035 -0.000030 -0.000096
2 C 1.364403 0.463257 0.007263 -0.000319 -0.001331 -0.001197
3 H -2.687445 1.114656 0.011635 -0.000025 0.000033 0.000006
4 H -1.763238 -1.632948 1.639952 -0.000005 -0.000034 0.000050
5 H -1.759841 -1.590349 -1.684704 -0.000024 -0.000011 -0.000022
6 H 1.759773 1.600554 1.684583 0.000311 0.001393 0.001368
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 1174.2 date: Mon Jun 21 07:48:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1174.3
Time prior to 1st pass: 1174.3
Total DFT energy = -79.803348872385
One electron energy = -189.433410232582
Coulomb energy = 80.345500626043
Exchange-Corr. energy = -13.049007920967
Nuclear repulsion energy = 42.333568655121
Numeric. integr. density = 17.999995882780
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000084 0.000093 0.000065
2 C 1.364403 0.463257 0.007263 0.000206 0.001273 0.001252
3 H -2.687445 1.114656 0.011635 -0.000025 0.000020 -0.000004
4 H -1.763238 -1.632948 1.639952 -0.000013 -0.000028 0.000051
5 H -1.759841 -1.590349 -1.684704 0.000017 -0.000021 -0.000032
6 H 1.759773 1.580554 1.684583 -0.000312 -0.001365 -0.001340
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 1204.7 date: Mon Jun 21 07:49:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1204.8
Time prior to 1st pass: 1204.8
Total DFT energy = -79.803345051970
One electron energy = -189.388137967768
Coulomb energy = 80.323253839639
Exchange-Corr. energy = -13.046625331431
Nuclear repulsion energy = 42.308164407591
Numeric. integr. density = 18.000000279268
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000026 0.000016 0.000034
2 C 1.364403 0.463257 0.007263 -0.000430 -0.001210 -0.002327
3 H -2.687445 1.114656 0.011635 -0.000027 0.000030 0.000003
4 H -1.763238 -1.632948 1.639952 0.000003 -0.000006 0.000024
5 H -1.759841 -1.590349 -1.684704 0.000009 -0.000012 -0.000016
6 H 1.759773 1.590554 1.694583 0.000432 0.001349 0.002514
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 1235.1 date: Mon Jun 21 07:49:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1235.2
Time prior to 1st pass: 1235.2
Total DFT energy = -79.803345474190
One electron energy = -189.440409578865
Coulomb energy = 80.349003200868
Exchange-Corr. energy = -13.049480344664
Nuclear repulsion energy = 42.337541248471
Numeric. integr. density = 17.999999999668
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000040 -0.000008 -0.000001
2 C 1.364403 0.463257 0.007263 0.000379 0.001247 0.002340
3 H -2.687445 1.114656 0.011635 -0.000018 0.000029 0.000004
4 H -1.763238 -1.632948 1.639952 0.000011 -0.000006 0.000011
5 H -1.759841 -1.590349 -1.684704 -0.000001 -0.000022 -0.000044
6 H 1.759773 1.590554 1.674583 -0.000455 -0.001357 -0.002501
7 H 1.763308 1.632745 -1.640078 0.000000 0.000000 0.000000
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 1265.6 date: Mon Jun 21 07:50:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1265.7
Time prior to 1st pass: 1265.7
Total DFT energy = -79.803352395833
One electron energy = -189.402881813164
Coulomb energy = 80.330523537370
Exchange-Corr. energy = -13.047668115879
Nuclear repulsion energy = 42.316673995840
Numeric. integr. density = 17.999995965905
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000007 -0.000162 0.000301
2 C 1.364403 0.463257 0.007263 -0.000622 -0.000301 0.000366
3 H -2.687445 1.114656 0.011635 -0.000012 0.000035 0.000005
4 H -1.763238 -1.632948 1.639952 -0.000075 -0.000040 0.000023
5 H -1.759841 -1.590349 -1.684704 0.000015 -0.000024 -0.000054
6 H 1.759773 1.590554 1.684583 -0.000000 0.000069 0.000009
7 H 1.773308 1.632745 -1.640078 0.000637 0.000345 -0.000470
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 1296.0 date: Mon Jun 21 07:50:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1296.1
Time prior to 1st pass: 1296.1
Total DFT energy = -79.803352573125
One electron energy = -189.425452485317
Coulomb energy = 80.341606701893
Exchange-Corr. energy = -13.048414078178
Nuclear repulsion energy = 42.328907288476
Numeric. integr. density = 17.999995996353
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000129 0.000223 -0.000246
2 C 1.364403 0.463257 0.007263 0.000495 0.000237 -0.000418
3 H -2.687445 1.114656 0.011635 -0.000041 0.000019 0.000000
4 H -1.763238 -1.632948 1.639952 0.000053 0.000004 0.000033
5 H -1.759841 -1.590349 -1.684704 -0.000015 -0.000031 -0.000045
6 H 1.759773 1.590554 1.684583 -0.000000 -0.000013 0.000089
7 H 1.753308 1.632745 -1.640078 -0.000610 -0.000307 0.000409
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 1326.5 date: Mon Jun 21 07:51:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1326.6
Time prior to 1st pass: 1326.6
Total DFT energy = -79.803348245184
One electron energy = -189.394319283769
Coulomb energy = 80.326319428206
Exchange-Corr. energy = -13.047042247988
Nuclear repulsion energy = 42.311693858366
Numeric. integr. density = 17.999995928282
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000035 -0.000035 0.000106
2 C 1.364403 0.463257 0.007263 -0.000331 -0.001389 0.001207
3 H -2.687445 1.114656 0.011635 -0.000028 0.000034 -0.000003
4 H -1.763238 -1.632948 1.639952 -0.000030 -0.000011 0.000022
5 H -1.759841 -1.590349 -1.684704 0.000004 -0.000030 -0.000048
6 H 1.759773 1.590554 1.684583 0.000040 0.000145 -0.000096
7 H 1.763308 1.642745 -1.640078 0.000332 0.001460 -0.001394
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 1357.0 date: Mon Jun 21 07:51:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1357.1
Time prior to 1st pass: 1357.1
Total DFT energy = -79.803348457182
One electron energy = -189.434077514684
Coulomb energy = 80.345833508086
Exchange-Corr. energy = -13.049044547463
Nuclear repulsion energy = 42.333940096880
Numeric. integr. density = 17.999995967857
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000086 0.000092 -0.000049
2 C 1.364403 0.463257 0.007263 0.000217 0.001338 -0.001291
3 H -2.687445 1.114656 0.011635 -0.000030 0.000022 0.000007
4 H -1.763238 -1.632948 1.639952 0.000011 -0.000022 0.000033
5 H -1.759841 -1.590349 -1.684704 -0.000003 -0.000026 -0.000049
6 H 1.759773 1.590554 1.684583 -0.000041 -0.000087 0.000193
7 H 1.763308 1.622745 -1.640078 -0.000319 -0.001435 0.001366
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 1387.4 date: Mon Jun 21 07:52:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1387.5
Time prior to 1st pass: 1387.5
Total DFT energy = -79.803345826400
One electron energy = -189.439871414273
Coulomb energy = 80.348730493689
Exchange-Corr. energy = -13.049452920028
Nuclear repulsion energy = 42.337248014212
Numeric. integr. density = 18.000000021353
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000040 -0.000014 0.000016
2 C 1.364403 0.463257 0.007263 0.000375 0.001274 -0.002286
3 H -2.687445 1.114656 0.011635 -0.000019 0.000032 0.000000
4 H -1.763238 -1.632948 1.639952 -0.000011 -0.000024 0.000043
5 H -1.759841 -1.590349 -1.684704 0.000020 -0.000002 -0.000009
6 H 1.759773 1.590554 1.684583 0.000027 0.000158 -0.000200
7 H 1.763308 1.632745 -1.630078 -0.000441 -0.001382 0.002427
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 1417.9 date: Mon Jun 21 07:52:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1418.0
Time prior to 1st pass: 1418.0
Total DFT energy = -79.803345446925
One electron energy = -189.388660167022
Coulomb energy = 80.323513858377
Exchange-Corr. energy = -13.046651428987
Nuclear repulsion energy = 42.308452290707
Numeric. integr. density = 18.000000248753
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000030 0.000012 -0.000020
2 C 1.364403 0.463257 0.007263 -0.000431 -0.001228 0.002248
3 H -2.687445 1.114656 0.011635 -0.000029 0.000036 0.000001
4 H -1.763238 -1.632948 1.639952 0.000000 -0.000012 0.000013
5 H -1.759841 -1.590349 -1.684704 0.000011 -0.000003 -0.000022
6 H 1.759773 1.590554 1.684583 -0.000058 -0.000150 0.000228
7 H 1.763308 1.632745 -1.650078 0.000438 0.001375 -0.002441
8 H 2.687444 -1.114661 -0.011387 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 1448.3 date: Mon Jun 21 07:53:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1448.4
Time prior to 1st pass: 1448.4
Total DFT energy = -79.803346679772
One electron energy = -189.388411534462
Coulomb energy = 80.323303009594
Exchange-Corr. energy = -13.046872367765
Nuclear repulsion energy = 42.308634212861
Numeric. integr. density = 17.999996487817
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000143 0.000241 0.000010
2 C 1.364403 0.463257 0.007263 -0.001624 0.001330 0.000009
3 H -2.687445 1.114656 0.011635 -0.000093 0.000019 0.000004
4 H -1.763238 -1.632948 1.639952 0.000005 -0.000017 0.000030
5 H -1.759841 -1.590349 -1.684704 0.000009 -0.000014 -0.000032
6 H 1.759773 1.590554 1.684583 0.000041 -0.000032 0.000040
7 H 1.763308 1.632745 -1.640078 0.000046 -0.000030 -0.000040
8 H 2.697444 -1.114661 -0.011387 0.001758 -0.001497 -0.000021
atom: 8 xyz: 1(-) wall time: 1478.7 date: Mon Jun 21 07:53:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1478.8
Time prior to 1st pass: 1478.8
Total DFT energy = -79.803347209642
One electron energy = -189.440055319479
Coulomb energy = 80.348889073941
Exchange-Corr. energy = -13.049217908720
Nuclear repulsion energy = 42.337036944616
Numeric. integr. density = 17.999995464760
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000290 -0.000255 0.000001
2 C 1.364403 0.463257 0.007263 0.001494 -0.001355 -0.000020
3 H -2.687445 1.114656 0.011635 0.000018 0.000083 0.000002
4 H -1.763238 -1.632948 1.639952 -0.000025 -0.000020 0.000024
5 H -1.759841 -1.590349 -1.684704 -0.000013 -0.000016 -0.000020
6 H 1.759773 1.590554 1.684583 -0.000038 0.000064 0.000011
7 H 1.763308 1.632745 -1.640078 -0.000026 0.000068 -0.000015
8 H 2.677444 -1.114661 -0.011387 -0.001699 0.001431 0.000016
atom: 8 xyz: 2(+) wall time: 1509.3 date: Mon Jun 21 07:54:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1509.4
Time prior to 1st pass: 1509.4
Total DFT energy = -79.803344511873
One electron energy = -189.436973425780
Coulomb energy = 80.347241980029
Exchange-Corr. energy = -13.049368570554
Nuclear repulsion energy = 42.335755504432
Numeric. integr. density = 17.999995909019
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 -0.000009 0.000107 0.000005
2 C 1.364403 0.463257 0.007263 0.001307 -0.002152 -0.000022
3 H -2.687445 1.114656 0.011635 -0.000070 0.000053 0.000001
4 H -1.763238 -1.632948 1.639952 -0.000005 -0.000014 0.000028
5 H -1.759841 -1.590349 -1.684704 0.000009 -0.000008 -0.000023
6 H 1.759773 1.590554 1.684583 0.000100 -0.000126 0.000028
7 H 1.763308 1.632745 -1.640078 0.000119 -0.000128 -0.000037
8 H 2.687444 -1.104661 -0.011387 -0.001451 0.002268 0.000021
atom: 8 xyz: 2(-) wall time: 1539.6 date: Mon Jun 21 07:54:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1539.7
Time prior to 1st pass: 1539.8
Total DFT energy = -79.803343605961
One electron energy = -189.391506159795
Coulomb energy = 80.324956831653
Exchange-Corr. energy = -13.046725051927
Nuclear repulsion energy = 42.309930774107
Numeric. integr. density = 17.999996018422
Total iterative time = 14.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000152 -0.000117 0.000003
2 C 1.364403 0.463257 0.007263 -0.001406 0.002126 0.000014
3 H -2.687445 1.114656 0.011635 -0.000005 0.000049 0.000002
4 H -1.763238 -1.632948 1.639952 -0.000019 -0.000025 0.000029
5 H -1.759841 -1.590349 -1.684704 -0.000008 -0.000020 -0.000026
6 H 1.759773 1.590554 1.684583 -0.000100 0.000156 0.000020
7 H 1.763308 1.632745 -1.640078 -0.000094 0.000164 -0.000020
8 H 2.687444 -1.124661 -0.011387 0.001481 -0.002333 -0.000022
atom: 8 xyz: 3(+) wall time: 1570.1 date: Mon Jun 21 07:55:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1570.2
Time prior to 1st pass: 1570.2
Total DFT energy = -79.803355555982
One electron energy = -189.414405087111
Coulomb energy = 80.336180205743
Exchange-Corr. energy = -13.048058892141
Nuclear repulsion energy = 42.322928217528
Numeric. integr. density = 18.000000064922
Total iterative time = 13.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000028 0.000019 -0.000002
2 C 1.364403 0.463257 0.007263 -0.000016 -0.000032 -0.000482
3 H -2.687445 1.114656 0.011635 -0.000005 0.000023 0.000010
4 H -1.763238 -1.632948 1.639952 -0.000003 -0.000023 0.000033
5 H -1.759841 -1.590349 -1.684704 0.000000 -0.000008 -0.000028
6 H 1.759773 1.590554 1.684583 0.000178 -0.000201 0.000028
7 H 1.763308 1.632745 -1.640078 -0.000172 0.000226 -0.000028
8 H 2.687444 -1.114661 -0.001387 -0.000010 -0.000005 0.000470
atom: 8 xyz: 3(-) wall time: 1600.5 date: Mon Jun 21 07:55:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 1600.6
Time prior to 1st pass: 1600.6
Total DFT energy = -79.803355511714
One electron energy = -189.413902565699
Coulomb energy = 80.335947120411
Exchange-Corr. energy = -13.048029957511
Nuclear repulsion energy = 42.322629891086
Numeric. integr. density = 18.000000162778
Total iterative time = 14.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -1.364403 -0.463258 -0.007263 0.000029 0.000016 0.000007
2 C 1.364403 0.463257 0.007263 -0.000048 0.000008 0.000478
3 H -2.687445 1.114656 0.011635 -0.000003 0.000022 -0.000007
4 H -1.763238 -1.632948 1.639952 -0.000008 -0.000013 0.000033
5 H -1.759841 -1.590349 -1.684704 0.000005 -0.000017 -0.000027
6 H 1.759773 1.590554 1.684583 -0.000184 0.000226 0.000027
7 H 1.763308 1.632745 -1.640078 0.000184 -0.000193 -0.000039
8 H 2.687444 -1.114661 -0.021387 0.000025 -0.000049 -0.000472
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4978 -0.0300 -0.0005 -0.1939 -0.0382 -0.0006 -0.1559 0.1356
2 -0.0300 0.5772 -0.0004 -0.0386 -0.0924 -0.0001 0.1342 -0.2139
3 -0.0005 -0.0004 0.5878 -0.0005 -0.0001 -0.0790 0.0015 -0.0018
4 -0.1939 -0.0386 -0.0005 0.4978 -0.0300 -0.0005 -0.0217 -0.0080
5 -0.0382 -0.0924 -0.0001 -0.0300 0.5772 -0.0004 0.0248 0.0112
6 -0.0006 -0.0001 -0.0790 -0.0005 -0.0004 0.5878 0.0005 0.0001
7 -0.1559 0.1342 0.0015 -0.0217 0.0248 0.0005 0.1729 -0.1465
8 0.1356 -0.2139 -0.0018 -0.0080 0.0112 0.0001 -0.1465 0.2301
9 0.0017 -0.0021 -0.0480 -0.0000 0.0002 -0.0004 -0.0019 0.0022
10 -0.0558 -0.0269 0.0392 -0.0068 -0.0192 0.0273 0.0038 0.0105
11 -0.0274 -0.1364 0.1249 -0.0026 -0.0063 0.0078 -0.0049 -0.0145
12 0.0403 0.1251 -0.2266 0.0005 -0.0013 0.0018 -0.0015 -0.0006
13 -0.0557 -0.0258 -0.0395 -0.0068 -0.0184 -0.0278 0.0036 0.0100
14 -0.0262 -0.1301 -0.1225 -0.0025 -0.0062 -0.0080 -0.0048 -0.0141
15 -0.0405 -0.1228 -0.2334 -0.0007 0.0012 0.0017 0.0013 0.0004
16 -0.0068 -0.0184 -0.0278 -0.0557 -0.0258 -0.0395 0.0016 0.0008
17 -0.0025 -0.0062 -0.0080 -0.0262 -0.1302 -0.1225 -0.0000 0.0007
18 -0.0007 0.0012 0.0017 -0.0405 -0.1228 -0.2333 -0.0004 0.0001
19 -0.0068 -0.0192 0.0273 -0.0558 -0.0269 0.0392 0.0014 0.0008
20 -0.0026 -0.0063 0.0078 -0.0274 -0.1364 0.1249 0.0001 0.0006
21 0.0005 -0.0013 0.0018 0.0403 0.1251 -0.2267 0.0005 -0.0002
22 -0.0217 0.0248 0.0005 -0.1559 0.1342 0.0014 -0.0055 -0.0032
23 -0.0080 0.0112 0.0001 0.1356 -0.2139 -0.0018 -0.0032 0.0002
24 -0.0000 0.0002 -0.0004 0.0016 -0.0020 -0.0480 -0.0001 0.0000
9 10 11 12 13 14 15 16
1 0.0017 -0.0558 -0.0274 0.0403 -0.0557 -0.0262 -0.0405 -0.0068
2 -0.0021 -0.0269 -0.1364 0.1251 -0.0258 -0.1301 -0.1228 -0.0184
3 -0.0480 0.0392 0.1249 -0.2266 -0.0395 -0.1225 -0.2334 -0.0278
4 -0.0000 -0.0068 -0.0026 0.0005 -0.0068 -0.0025 -0.0007 -0.0557
5 0.0002 -0.0192 -0.0063 -0.0013 -0.0184 -0.0062 0.0012 -0.0258
6 -0.0004 0.0273 0.0078 0.0018 -0.0278 -0.0080 0.0017 -0.0395
7 -0.0019 0.0038 -0.0049 -0.0015 0.0036 -0.0048 0.0013 0.0016
8 0.0022 0.0105 -0.0145 -0.0006 0.0100 -0.0141 0.0004 0.0008
9 0.0471 -0.0178 0.0207 0.0007 0.0182 -0.0211 0.0003 -0.0003
10 -0.0178 0.0623 0.0326 -0.0439 0.0000 0.0041 -0.0041 0.0014
11 0.0207 0.0326 0.1448 -0.1379 0.0039 0.0117 -0.0146 0.0004
12 0.0007 -0.0439 -0.1379 0.2434 0.0040 0.0152 -0.0214 0.0006
13 0.0182 0.0000 0.0039 0.0040 0.0623 0.0313 0.0444 -0.0066
14 -0.0211 0.0041 0.0117 0.0152 0.0313 0.1379 0.1353 -0.0024
15 0.0003 -0.0041 -0.0146 -0.0214 0.0444 0.1353 0.2508 0.0004
16 -0.0003 0.0014 0.0004 0.0006 -0.0066 -0.0024 0.0004 0.0623
17 0.0005 0.0004 -0.0003 -0.0000 -0.0021 0.0005 0.0005 0.0313
18 -0.0000 -0.0004 -0.0000 0.0006 0.0005 0.0005 0.0014 0.0444
19 0.0003 -0.0064 -0.0022 -0.0005 0.0015 0.0004 -0.0005 -0.0000
20 -0.0005 -0.0021 0.0005 -0.0006 0.0004 -0.0002 0.0000 0.0040
21 -0.0000 -0.0005 -0.0006 0.0015 0.0004 0.0001 0.0007 0.0043
22 0.0001 0.0015 0.0002 0.0003 0.0011 0.0001 -0.0006 0.0040
23 -0.0001 0.0007 0.0005 -0.0000 0.0008 0.0006 0.0001 0.0100
24 0.0008 0.0002 -0.0005 -0.0000 -0.0002 0.0004 -0.0001 0.0181
17 18 19 20 21 22 23 24
1 -0.0025 -0.0007 -0.0068 -0.0026 0.0005 -0.0217 -0.0080 -0.0000
2 -0.0062 0.0012 -0.0192 -0.0063 -0.0013 0.0248 0.0112 0.0002
3 -0.0080 0.0017 0.0273 0.0078 0.0018 0.0005 0.0001 -0.0004
4 -0.0262 -0.0405 -0.0558 -0.0274 0.0403 -0.1559 0.1356 0.0016
5 -0.1302 -0.1228 -0.0269 -0.1364 0.1251 0.1342 -0.2139 -0.0020
6 -0.1225 -0.2333 0.0392 0.1249 -0.2267 0.0014 -0.0018 -0.0480
7 -0.0000 -0.0004 0.0014 0.0001 0.0005 -0.0055 -0.0032 -0.0001
8 0.0007 0.0001 0.0008 0.0006 -0.0002 -0.0032 0.0002 0.0000
9 0.0005 -0.0000 0.0003 -0.0005 -0.0000 0.0001 -0.0001 0.0008
10 0.0004 -0.0004 -0.0064 -0.0021 -0.0005 0.0015 0.0007 0.0002
11 -0.0003 -0.0000 -0.0022 0.0005 -0.0006 0.0002 0.0005 -0.0005
12 -0.0000 0.0006 -0.0005 -0.0006 0.0015 0.0003 -0.0000 -0.0000
13 -0.0021 0.0005 0.0015 0.0004 0.0004 0.0011 0.0008 -0.0002
14 0.0005 0.0005 0.0004 -0.0002 0.0001 0.0001 0.0006 0.0004
15 0.0005 0.0014 -0.0005 0.0000 0.0007 -0.0006 0.0001 -0.0001
16 0.0313 0.0444 -0.0000 0.0040 0.0043 0.0040 0.0100 0.0181
17 0.1379 0.1354 0.0041 0.0116 0.0154 -0.0048 -0.0141 -0.0213
18 0.1354 0.2507 -0.0040 -0.0144 -0.0214 0.0014 0.0004 0.0001
19 0.0041 -0.0040 0.0624 0.0326 -0.0439 0.0036 0.0106 -0.0178
20 0.0116 -0.0144 0.0326 0.1447 -0.1379 -0.0049 -0.0146 0.0210
21 0.0154 -0.0214 -0.0439 -0.1379 0.2434 -0.0013 -0.0009 0.0005
22 -0.0048 0.0014 0.0036 -0.0049 -0.0013 0.1729 -0.1465 -0.0018
23 -0.0141 0.0004 0.0106 -0.0146 -0.0009 -0.1465 0.2301 0.0022
24 -0.0213 0.0001 -0.0178 0.0210 0.0005 -0.0018 0.0022 0.0471
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0460 [ 0.2210]
d_dipole_x/ = -0.0133 [ -0.0637]
d_dipole_x/ = -0.0004 [ -0.0020]
d_dipole_x/ = 0.0460 [ 0.2210]
d_dipole_x/ = -0.0133 [ -0.0637]
d_dipole_x/ = -0.0004 [ -0.0020]
d_dipole_x/ = -0.0693 [ -0.3329]
d_dipole_x/ = 0.1061 [ 0.5097]
d_dipole_x/ = 0.0010 [ 0.0047]
d_dipole_x/ = 0.0115 [ 0.0554]
d_dipole_x/ = -0.0483 [ -0.2318]
d_dipole_x/ = 0.0453 [ 0.2178]
d_dipole_x/ = 0.0117 [ 0.0561]
d_dipole_x/ = -0.0469 [ -0.2253]
d_dipole_x/ = -0.0464 [ -0.2230]
d_dipole_x/ = 0.0117 [ 0.0561]
d_dipole_x/ = -0.0469 [ -0.2253]
d_dipole_x/ = -0.0464 [ -0.2230]
d_dipole_x/ = 0.0115 [ 0.0554]
d_dipole_x/ = -0.0483 [ -0.2318]
d_dipole_x/ = 0.0453 [ 0.2178]
d_dipole_x/ = -0.0693 [ -0.3329]
d_dipole_x/ = 0.1061 [ 0.5097]
d_dipole_x/ = 0.0010 [ 0.0046]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0119 [ -0.0572]
d_dipole_y/ = 0.0660 [ 0.3171]
d_dipole_y/ = -0.0002 [ -0.0012]
d_dipole_y/ = -0.0119 [ -0.0572]
d_dipole_y/ = 0.0660 [ 0.3171]
d_dipole_y/ = -0.0002 [ -0.0011]
d_dipole_y/ = 0.0734 [ 0.3526]
d_dipole_y/ = -0.0667 [ -0.3204]
d_dipole_y/ = -0.0016 [ -0.0075]
d_dipole_y/ = -0.0313 [ -0.1502]
d_dipole_y/ = -0.0067 [ -0.0323]
d_dipole_y/ = 0.1036 [ 0.4978]
d_dipole_y/ = -0.0306 [ -0.1468]
d_dipole_y/ = -0.0017 [ -0.0083]
d_dipole_y/ = -0.1019 [ -0.4896]
d_dipole_y/ = -0.0306 [ -0.1468]
d_dipole_y/ = -0.0017 [ -0.0084]
d_dipole_y/ = -0.1019 [ -0.4896]
d_dipole_y/ = -0.0313 [ -0.1502]
d_dipole_y/ = -0.0067 [ -0.0322]
d_dipole_y/ = 0.1036 [ 0.4978]
d_dipole_y/ = 0.0734 [ 0.3526]
d_dipole_y/ = -0.0667 [ -0.3204]
d_dipole_y/ = -0.0016 [ -0.0075]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0004 [ -0.0018]
d_dipole_z/ = -0.0003 [ -0.0016]
d_dipole_z/ = 0.0634 [ 0.3045]
d_dipole_z/ = -0.0004 [ -0.0018]
d_dipole_z/ = -0.0003 [ -0.0016]
d_dipole_z/ = 0.0634 [ 0.3045]
d_dipole_z/ = 0.0008 [ 0.0039]
d_dipole_z/ = -0.0016 [ -0.0079]
d_dipole_z/ = 0.0643 [ 0.3089]
d_dipole_z/ = 0.0185 [ 0.0889]
d_dipole_z/ = 0.0947 [ 0.4546]
d_dipole_z/ = -0.0713 [ -0.3425]
d_dipole_z/ = -0.0191 [ -0.0917]
d_dipole_z/ = -0.0930 [ -0.4468]
d_dipole_z/ = -0.0765 [ -0.3673]
d_dipole_z/ = -0.0191 [ -0.0917]
d_dipole_z/ = -0.0930 [ -0.4469]
d_dipole_z/ = -0.0764 [ -0.3672]
d_dipole_z/ = 0.0185 [ 0.0889]
d_dipole_z/ = 0.0946 [ 0.4546]
d_dipole_z/ = -0.0713 [ -0.3426]
d_dipole_z/ = 0.0008 [ 0.0038]
d_dipole_z/ = -0.0016 [ -0.0078]
d_dipole_z/ = 0.0643 [ 0.3089]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-122922.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-122922.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-122922.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 -1.3644027D+00 -4.6325778D-01 -7.2630655D-03 1.2000000D+01
C 2 1.3644028D+00 4.6325747D-01 7.2633396D-03 1.2000000D+01
H 3 -2.6874451D+00 1.1146565D+00 1.1635353D-02 1.0078250D+00
H 4 -1.7632380D+00 -1.6329483D+00 1.6399516D+00 1.0078250D+00
H 5 -1.7598408D+00 -1.5903494D+00 -1.6847040D+00 1.0078250D+00
H 6 1.7597727D+00 1.5905540D+00 1.6845827D+00 1.0078250D+00
H 7 1.7633080D+00 1.6327452D+00 -1.6400783D+00 1.0078250D+00
H 8 2.6874441D+00 -1.1146608D+00 -1.1386536D-02 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.14847D+01
2 -2.49703D+00 4.80980D+01
3 -3.86035D-02 -3.21061D-02 4.89865D+01
4 -1.61544D+01 -3.21326D+00 -4.41987D-02 4.14847D+01
5 -3.18565D+00 -7.70378D+00 -1.01920D-02 -2.49698D+00 4.80980D+01
6 -5.19794D-02 -6.47621D-03 -6.58377D+00 -3.85423D-02 -3.21178D-02 4.89865D+01
7 -4.48175D+01 3.86035D+01 4.18173D-01 -6.23761D+00 7.12518D+00 1.32708D-01 1.71537D+02
8 3.90013D+01 -6.15054D+01 -5.30474D-01 -2.30315D+00 3.22613D+00 2.36779D-02 -1.45354D+02 2.28276D+02
9 4.77781D-01 -5.91350D-01 -1.38043D+01 -4.21467D-03 5.15039D-02 -1.24131D-01 -1.83808D+00 2.18844D+00 4.67227D+01
10 -1.60566D+01 -7.73051D+00 1.12628D+01 -1.96088D+00 -5.53400D+00 7.85635D+00 3.78590D+00 1.03846D+01 -1.76705D+01 6.18626D+01
11 -7.88590D+00 -3.92226D+01 3.59214D+01 -7.34049D-01 -1.81792D+00 2.23899D+00 -4.90533D+00 -1.44255D+01 2.05666D+01 3.23246D+01
12 1.15858D+01 3.59649D+01 -6.51725D+01 1.46835D-01 -3.65244D-01 5.28193D-01 -1.46871D+00 -6.03149D-01 7.24610D-01 -4.35836D+01
13 -1.60049D+01 -7.41077D+00 -1.13725D+01 -1.94631D+00 -5.28934D+00 -7.98164D+00 3.55144D+00 9.94118D+00 1.80171D+01 3.50781D-02
14 -7.54741D+00 -3.74212D+01 -3.52125D+01 -7.08429D-01 -1.77613D+00 -2.31457D+00 -4.77853D+00 -1.39878D+01 -2.09795D+01 4.06890D+00
15 -1.16437D+01 -3.53098D+01 -6.71060D+01 -2.00611D-01 3.41898D-01 5.00282D-01 1.28589D+00 3.96644D-01 2.58131D-01 -4.10653D+00
16 -1.94719D+00 -5.29013D+00 -7.98113D+00 -1.60035D+01 -7.41113D+00 -1.13697D+01 1.61027D+00 7.73288D-01 -3.04602D-01 1.42040D+00
17 -7.07856D-01 -1.77616D+00 -2.31460D+00 -7.54766D+00 -3.74301D+01 -3.52164D+01 -1.28419D-02 6.59237D-01 5.16788D-01 3.67111D-01
18 -2.00258D-01 3.42047D-01 5.00035D-01 -1.16413D+01 -3.53138D+01 -6.70982D+01 -4.10158D-01 5.08764D-02 -4.10062D-02 -3.90858D-01
19 -1.95981D+00 -5.53528D+00 7.85656D+00 -1.60573D+01 -7.73020D+00 1.12662D+01 1.40590D+00 7.86952D-01 2.48546D-01 -6.34964D+00
20 -7.34670D-01 -1.81799D+00 2.23927D+00 -7.88539D+00 -3.92141D+01 3.59177D+01 9.61927D-02 5.96372D-01 -4.72619D-01 -2.06830D+00
21 1.45831D-01 -3.65659D-01 5.28250D-01 1.15886D+01 3.59608D+01 -6.51823D+01 4.80598D-01 -1.81432D-01 -4.07280D-02 -5.41982D-01
22 -6.23669D+00 7.12501D+00 1.32270D-01 -4.48181D+01 3.86029D+01 4.11667D-01 -5.47156D+00 -3.17890D+00 9.88316D-02 1.48956D+00
23 -2.30354D+00 3.22609D+00 2.33471D-02 3.90013D+01 -6.15056D+01 -5.23285D-01 -3.19384D+00 2.07238D-01 -6.07955D-02 6.97676D-01
24 -3.68040D-03 5.07639D-02 -1.23878D-01 4.71209D-01 -5.83670D-01 -1.38038D+01 -1.11106D-01 3.40655D-02 8.24973D-01 2.39029D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.43655D+02
12 -1.36870D+02 2.41519D+02
13 3.88624D+00 4.00373D+00 6.18346D+01
14 1.15859D+01 1.51240D+01 3.10385D+01 1.36791D+02
15 -1.44969D+01 -2.12381D+01 4.40420D+01 1.34296D+02 2.48819D+02
16 4.32352D-01 6.02547D-01 -6.50080D+00 -2.40116D+00 3.63096D-01 6.18304D+01
17 -3.07859D-01 -2.01907D-02 -2.04083D+00 5.16222D-01 4.94750D-01 3.10387D+01 1.36823D+02
18 -1.26475D-02 6.16533D-01 5.08102D-01 4.88801D-01 1.41670D+00 4.40316D+01 1.34310D+02 2.48790D+02
19 -2.17553D+00 -5.37987D-01 1.46919D+00 3.61424D-01 -4.70312D-01 -1.11784D-02 4.03938D+00 -3.98223D+00 6.18666D+01
20 5.12892D-01 -5.48308D-01 3.52459D-01 -2.21103D-01 4.86285D-02 3.99710D+00 1.14986D+01 -1.43307D+01 3.23267D+01 1.43622D+02
21 -5.98225D-01 1.47671D+00 4.18497D-01 5.61491D-02 6.52036D-01 4.23744D+00 1.52843D+01 -2.12617D+01 -4.35952D+01 -1.36857D+02
22 1.81933D-01 3.21549D-01 1.10451D+00 8.04416D-02 -6.19286D-01 3.93207D+00 -4.74900D+00 1.43433D+00 3.58045D+00 -4.87054D+00
23 5.38623D-01 -9.10755D-03 8.27432D-01 5.67467D-01 1.32323D-01 9.95600D+00 -1.40146D+01 3.93269D-01 1.05348D+01 -1.44747D+01
24 -4.61739D-01 -3.59109D-02 -2.46337D-01 4.32316D-01 -5.25481D-02 1.79369D+01 -2.11572D+01 6.29540D-02 -1.76760D+01 2.07930D+01
21 22 23 24
----- ----- ----- ----- -----
21 2.41549D+02
22 -1.24778D+00 1.71536D+02
23 -8.51730D-01 -1.45353D+02 2.28277D+02
24 5.36784D-01 -1.81015D+00 2.15979D+00 4.67230D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency 40.85 71.46 74.15 87.55 89.77 110.79
1 -0.17113 -0.02711 -0.04775 -0.01104 0.03417 0.04557
2 0.04363 0.02064 -0.17078 0.03617 -0.13867 -0.04480
3 0.01160 -0.00600 -0.01889 -0.23389 -0.02997 -0.01563
4 -0.17118 -0.02437 -0.04483 0.00167 -0.05856 0.01726
5 0.04434 0.00980 -0.17988 -0.00329 0.13491 0.03643
6 -0.01755 0.21638 0.00790 -0.05264 -0.02157 0.07669
7 -0.17069 -0.02087 -0.04411 0.01091 -0.12138 -0.00283
8 0.04284 0.02810 -0.16751 0.05546 -0.26777 -0.08859
9 0.11227 -0.19495 -0.02313 -0.28101 -0.14839 0.31435
10 -0.12975 -0.18878 -0.06496 -0.12709 0.11249 0.12846
11 -0.02601 0.08980 -0.17764 0.00851 -0.08441 -0.36103
12 -0.02780 0.00393 -0.02783 -0.28160 0.02736 -0.21945
13 -0.21448 0.12585 -0.03691 0.07245 0.18040 0.03014
14 0.11482 -0.04508 -0.16294 0.07599 -0.27182 0.25255
15 -0.02621 0.00195 -0.02680 -0.28056 0.02459 -0.21161
16 -0.12888 -0.17998 -0.05381 -0.08222 -0.20640 0.03744
17 -0.02490 0.07191 -0.19132 -0.03979 0.26251 -0.26764
18 0.01902 0.21190 0.01771 -0.00847 -0.07222 0.27554
19 -0.21382 0.13635 -0.02744 0.11617 -0.14067 -0.06858
20 0.11314 -0.05372 -0.17327 0.02194 0.08938 0.35752
21 0.02090 0.21086 0.01682 -0.00714 -0.07361 0.28327
22 -0.17126 -0.02728 -0.05113 -0.01895 0.10142 0.06311
23 0.04573 0.00470 -0.18528 -0.02133 0.26733 0.07920
24 -0.11659 0.40286 0.00975 -0.00325 0.08896 -0.26116
7 8 9 10 11 12
Frequency 330.72 830.12 832.21 1022.10 1226.15 1229.07
1 0.00082 -0.00190 -0.01536 -0.16610 0.00116 0.03702
2 -0.00262 0.00423 0.04351 -0.05600 -0.00306 -0.11319
3 -0.00016 0.04678 -0.00574 -0.00026 -0.11921 0.00300
4 -0.00032 -0.00163 -0.01461 0.16663 0.00030 -0.03604
5 0.00147 0.00500 0.04553 0.05548 0.00274 0.11299
6 0.00178 0.04696 -0.00402 0.00042 0.11942 -0.00324
7 -0.00099 -0.04845 -0.41785 -0.19318 0.01473 0.37537
8 -0.00924 -0.03226 -0.30117 -0.07611 0.00490 0.17880
9 0.40902 -0.21928 0.01844 -0.00176 0.21771 -0.00575
10 0.11582 -0.35811 0.34012 -0.19940 0.29856 -0.26281
11 -0.33435 -0.17517 -0.09015 -0.06103 0.18960 0.09394
12 -0.20721 -0.17242 -0.01033 -0.00990 0.09606 0.07246
13 -0.11302 0.42500 0.24729 -0.19873 -0.32145 -0.23779
14 0.33355 0.15386 -0.13192 -0.06075 -0.18283 0.10563
15 -0.19880 -0.16082 0.04719 0.00895 0.08509 -0.07505
16 -0.11391 0.42552 0.25290 0.19395 0.31616 0.23465
17 0.33558 0.15518 -0.12769 0.06100 0.18291 -0.10591
18 -0.19503 -0.16136 0.04649 -0.00790 -0.08344 0.07624
19 0.11264 -0.35676 0.34083 0.19672 -0.30548 0.25873
20 -0.32750 -0.17670 -0.09252 0.06316 -0.18795 -0.09072
21 -0.20367 -0.17404 -0.01137 0.01089 -0.09698 -0.07154
22 0.00128 -0.04720 -0.41494 0.19695 -0.01424 -0.37610
23 -0.00197 -0.03107 -0.29795 0.07855 -0.00475 -0.18005
24 0.40982 -0.21421 0.02270 0.00071 -0.21997 0.00516
13 14 15 16 17 18
Frequency 1411.98 1430.89 1512.25 1513.91 1515.47 1515.66
1 0.08288 0.09150 -0.00661 -0.00134 -0.00098 -0.01528
2 0.02870 0.02974 0.01887 0.00238 0.00480 0.04561
3 0.00136 0.00008 0.00006 0.03950 -0.03372 0.00101
4 0.07825 -0.09515 0.00719 -0.00089 -0.00069 -0.01558
5 0.02614 -0.03160 -0.02145 0.00041 0.00207 0.04513
6 -0.00018 0.00032 0.00314 0.00317 -0.05178 0.00387
7 -0.27653 -0.24552 0.22937 0.02563 0.02532 0.17450
8 -0.25683 -0.23975 0.19582 0.03187 0.02123 0.18740
9 -0.00930 -0.00246 0.02775 -0.64940 0.23409 0.01647
10 -0.34962 -0.32281 -0.04835 0.40599 -0.10110 -0.00660
11 -0.03911 -0.02370 -0.33760 -0.26728 0.05372 -0.36004
12 -0.13669 -0.12720 -0.25283 -0.07430 -0.01692 -0.27586
13 -0.35231 -0.32562 -0.01056 -0.40812 0.09346 0.01644
14 -0.03835 -0.03000 -0.36020 0.19305 -0.14918 -0.37529
15 0.13349 0.12810 0.24629 -0.01461 0.05174 0.26858
16 -0.33861 0.33915 -0.00355 0.17163 0.38551 -0.02489
17 -0.03741 0.03514 0.39171 -0.05233 -0.24331 -0.33797
18 0.12726 -0.13548 -0.26359 0.00732 0.04286 0.25363
19 -0.33596 0.34017 0.06579 -0.16121 -0.37736 0.04183
20 -0.03227 0.02748 0.34468 0.06606 0.24348 -0.36903
21 -0.12746 0.13526 0.26493 0.01974 0.04937 -0.26967
22 -0.26278 0.25928 -0.23865 -0.00532 -0.00379 0.16570
23 -0.24438 0.25237 -0.20532 -0.00486 -0.00832 0.18060
24 -0.00082 -0.00156 -0.05859 0.20294 0.65545 -0.05086
19 20 21 22 23 24
Frequency 3105.72 3109.49 3153.86 3154.49 3175.72 3177.07
1 0.03131 0.03445 -0.01838 0.00708 0.01969 0.00115
2 0.00998 0.01081 0.05575 -0.02149 -0.05875 -0.00274
3 -0.00134 0.00086 0.01989 0.05916 0.00031 -0.06259
4 -0.03532 0.03035 0.01844 -0.00625 0.01988 0.00114
5 -0.01082 0.00991 -0.05644 0.01588 -0.05983 -0.00275
6 0.00133 -0.00087 -0.01983 -0.05883 0.00564 -0.06264
7 -0.23796 -0.26829 0.32507 -0.12357 -0.34557 -0.01998
8 0.29753 0.33740 -0.39393 0.14906 0.41303 0.02403
9 0.00342 0.00421 -0.00040 0.01633 0.00506 -0.01294
10 -0.06647 -0.07038 -0.02651 0.10173 0.05701 -0.08592
11 -0.21733 -0.23432 -0.05624 0.31226 0.15039 -0.26431
12 0.31044 0.33614 0.10354 -0.43741 -0.22995 0.36076
13 -0.06214 -0.07127 -0.07913 -0.06267 0.05443 0.09215
14 -0.19698 -0.23167 -0.21680 -0.20402 0.13605 0.27265
15 -0.29733 -0.34989 -0.34156 -0.28616 0.22210 0.39692
16 0.06990 -0.06108 0.08050 0.06929 0.04676 0.09199
17 0.22171 -0.19915 0.21863 0.22164 0.11657 0.27343
18 0.33476 -0.30215 0.34524 0.31341 0.19404 0.39711
19 0.07424 -0.06436 0.02791 -0.09419 0.06623 -0.08578
20 0.24349 -0.21595 0.05873 -0.29078 0.17751 -0.26417
21 -0.34724 0.30863 -0.10774 0.40572 -0.26824 0.36128
22 0.27053 -0.23596 -0.32750 0.10077 -0.35025 -0.01987
23 -0.33787 0.29714 0.39739 -0.12165 0.41861 0.02384
24 -0.00349 0.00349 -0.00012 -0.01647 0.00661 -0.01382
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 40.846 || 0.001 0.003 -0.001
2 71.463 || -0.001 -0.000 -0.020
3 74.152 || 0.004 0.014 0.002
4 87.554 || 0.000 -0.001 0.027
5 89.766 || -0.000 0.002 0.006
6 110.791 || 0.001 -0.001 -0.006
7 330.717 || -0.001 0.000 -0.020
8 830.117 || 0.012 -0.031 -0.308
9 832.207 || 0.101 -0.296 0.032
10 1022.102 || -0.001 0.001 0.000
11 1226.155 || -0.001 0.000 -0.000
12 1229.068 || -0.001 0.001 0.001
13 1411.976 || 0.203 0.073 0.003
14 1430.891 || 0.004 0.003 -0.001
15 1512.251 || -0.004 0.013 -0.014
16 1513.911 || 0.009 -0.017 -0.215
17 1515.467 || 0.009 -0.036 0.427
18 1515.662 || 0.157 -0.469 -0.025
19 3105.719 || 0.059 0.016 -0.000
20 3109.491 || 0.977 0.320 0.002
21 3153.862 || 0.000 -0.007 0.000
22 3154.488 || 0.001 -0.051 0.003
23 3175.718 || 0.350 -1.050 0.052
24 3177.073 || 0.019 -0.049 -1.102
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 40.846 || 0.000000 0.000 0.000 0.001
2 71.463 || 0.000017 0.000 0.016 0.022
3 74.152 || 0.000010 0.000 0.009 0.012
4 87.554 || 0.000032 0.001 0.031 0.042
5 89.766 || 0.000002 0.000 0.001 0.002
6 110.791 || 0.000002 0.000 0.001 0.002
7 330.717 || 0.000017 0.000 0.017 0.022
8 830.117 || 0.004155 0.096 4.050 5.443
9 832.207 || 0.004291 0.099 4.183 5.622
10 1022.102 || 0.000000 0.000 0.000 0.000
11 1226.155 || 0.000000 0.000 0.000 0.000
12 1229.068 || 0.000000 0.000 0.000 0.000
13 1411.976 || 0.002013 0.046 1.962 2.637
14 1430.891 || 0.000001 0.000 0.001 0.002
15 1512.251 || 0.000016 0.000 0.016 0.022
16 1513.911 || 0.002013 0.046 1.962 2.637
17 1515.467 || 0.007958 0.184 7.757 10.426
18 1515.662 || 0.010637 0.245 10.369 13.936
19 3105.719 || 0.000163 0.004 0.159 0.214
20 3109.491 || 0.045781 1.056 44.630 59.980
21 3153.862 || 0.000002 0.000 0.002 0.002
22 3154.488 || 0.000112 0.003 0.109 0.147
23 3175.718 || 0.053180 1.227 51.842 69.673
24 3177.073 || 0.052784 1.218 51.457 69.155
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.5733D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.14598D+01
2 -2.50204D+00 4.80278D+01
3 -4.21925D-02 -2.83371D-02 4.88938D+01
4 -1.61783D+01 -3.22102D+00 -4.69801D-02 4.14605D+01
5 -3.20147D+00 -7.74316D+00 -9.64974D-03 -2.50286D+00 4.80268D+01
6 -5.22914D-02 -7.32852D-03 -6.63412D+00 -4.18987D-02 -2.77334D-02 4.88917D+01
7 -4.48576D+01 3.85865D+01 4.23141D-01 -6.28433D+00 7.15136D+00 1.36029D-01 1.71485D+02
8 3.89868D+01 -6.16484D+01 -5.44992D-01 -2.31422D+00 3.19363D+00 2.58469D-02 -1.45337D+02 2.28281D+02
9 4.80859D-01 -5.74792D-01 -1.40169D+01 -2.40453D-02 5.03130D-02 -1.39348D-01 -1.84746D+00 2.21105D+00 4.67379D+01
10 -1.60997D+01 -7.68996D+00 1.12193D+01 -1.99664D+00 -5.59579D+00 7.91245D+00 3.82951D+00 1.04337D+01 -1.76818D+01 6.18581D+01
11 -7.92297D+00 -3.93294D+01 3.59478D+01 -7.35666D-01 -1.86581D+00 2.22104D+00 -4.84297D+00 -1.44285D+01 2.06210D+01 3.23857D+01
12 1.15701D+01 3.59851D+01 -6.53165D+01 1.54443D-01 -3.68286D-01 4.61164D-01 -1.39322D+00 -7.00379D-01 8.77801D-01 -4.35029D+01
13 -1.60351D+01 -7.38191D+00 -1.13140D+01 -1.96093D+00 -5.35065D+00 -8.04302D+00 3.68045D+00 1.00622D+01 1.80274D+01 5.51115D-02
14 -7.54233D+00 -3.75401D+01 -3.52260D+01 -7.23538D-01 -1.81895D+00 -2.29199D+00 -4.75251D+00 -1.38492D+01 -2.09675D+01 4.09972D+00
15 -1.16541D+01 -3.52937D+01 -6.72429D+01 -1.83725D-01 3.21520D-01 4.24514D-01 1.40475D+00 3.10532D-01 4.38556D-01 -4.00220D+00
16 -1.98684D+00 -5.32453D+00 -8.04477D+00 -1.60544D+01 -7.39122D+00 -1.13106D+01 1.53196D+00 7.05283D-01 -2.84022D-01 1.47982D+00
17 -7.60538D-01 -1.81141D+00 -2.28887D+00 -7.55351D+00 -3.75502D+01 -3.52374D+01 8.73959D-02 6.96539D-01 5.07053D-01 3.40321D-01
18 -1.99926D-01 3.24261D-01 4.34624D-01 -1.16710D+01 -3.53028D+01 -6.72320D+01 -4.59469D-01 7.90434D-02 -6.10986D-02 -4.78101D-01
19 -1.98435D+00 -5.58309D+00 7.90472D+00 -1.60873D+01 -7.70467D+00 1.12097D+01 1.40700D+00 7.74297D-01 2.73969D-01 -6.24934D+00
20 -7.43862D-01 -1.87499D+00 2.21404D+00 -7.90981D+00 -3.93199D+01 3.59299D+01 1.27056D-01 7.10159D-01 -5.20677D-01 -2.08713D+00
21 1.51451D-01 -3.68536D-01 4.58066D-01 1.15601D+01 3.59965D+01 -6.53139D+01 4.27888D-01 -1.15627D-01 -7.57949D-02 -6.08720D-01
22 -6.27334D+00 7.14118D+00 1.19310D-01 -4.48557D+01 3.85745D+01 4.20437D-01 -5.46156D+00 -3.18138D+00 -6.43811D-02 1.47042D+00
23 -2.33636D+00 3.19695D+00 2.90653D-02 3.89877D+01 -6.16427D+01 -5.26493D-01 -3.10588D+00 2.95197D-01 -4.10889D-02 6.71848D-01
24 -2.22987D-02 5.07658D-02 -1.38697D-01 4.70887D-01 -5.68259D-01 -1.40154D+01 -6.19720D-02 6.75383D-03 9.30572D-01 2.57004D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.43764D+02
12 -1.36911D+02 2.41522D+02
13 3.96107D+00 4.07351D+00 6.18124D+01
14 1.17148D+01 1.52357D+01 3.10788D+01 1.36868D+02
15 -1.45232D+01 -2.11856D+01 4.40806D+01 1.34378D+02 2.48920D+02
16 3.43123D-01 5.55399D-01 -6.31919D+00 -2.32370D+00 3.97990D-01 6.17087D+01
17 -1.51272D-01 -4.99247D-02 -2.11826D+00 6.10358D-01 4.18803D-01 3.10103D+01 1.36990D+02
18 5.73437D-02 8.71071D-01 4.66720D-01 3.55578D-01 1.61614D+00 4.40142D+01 1.34353D+02 2.48880D+02
19 -2.20783D+00 -5.24743D-01 1.62658D+00 3.85593D-01 -4.31262D-01 -2.17764D-02 4.03498D+00 -3.98303D+00 6.19037D+01
20 6.07198D-01 -4.90072D-01 2.66236D-01 -1.81526D-01 1.81802D-02 4.09684D+00 1.16039D+01 -1.44915D+01 3.23277D+01 1.43753D+02
21 -4.89682D-01 1.70941D+00 4.16704D-01 -2.15010D-02 8.29282D-01 4.20352D+00 1.54069D+01 -2.11597D+01 -4.35947D+01 -1.36920D+02
22 2.38642D-01 3.34956D-01 1.24209D+00 3.45280D-02 -6.01767D-01 3.87419D+00 -4.66608D+00 1.40191D+00 3.69227D+00 -4.87010D+00
23 6.43038D-01 1.51985D-02 6.85327D-01 6.50918D-01 7.33559D-02 1.00454D+01 -1.39273D+01 3.44585D-01 1.05364D+01 -1.43445D+01
24 -4.61203D-01 -3.47078D-03 -2.70887D-01 4.80032D-01 -5.29884D-02 1.79010D+01 -2.11467D+01 3.46474D-01 -1.76969D+01 2.07831D+01
21 22 23 24
----- ----- ----- ----- -----
21 2.41664D+02
22 -1.25701D+00 1.71610D+02
23 -7.99276D-01 -1.45303D+02 2.28357D+02
24 8.26298D-01 -1.67617D+00 2.12366D+00 4.67937D+01
center of mass
--------------
x = 0.00000009 y = -0.00000022 z = 0.00000014
moments of inertia (a.u.)
------------------
29.271104385103 -20.576577715434 -0.322329769907
-20.576577715434 82.888637309442 -0.109540258827
-0.322329769907 -0.109540258827 89.872970597452
Rotational Constants
--------------------
A= 2.701606 cm-1 ( 3.886922 K)
B= 0.669824 cm-1 ( 0.963705 K)
C= 0.669821 cm-1 ( 0.963702 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 47.531 kcal/mol ( 0.075746 au)
Thermal correction to Energy = 49.695 kcal/mol ( 0.079194 au)
Thermal correction to Enthalpy = 50.287 kcal/mol ( 0.080138 au)
Total Entropy = 57.789 cal/mol-K
- Translational = 36.118 cal/mol-K (mol. weight = 30.0470)
- Rotational = 19.817 cal/mol-K (symmetry # = 1)
- Vibrational = 1.854 cal/mol-K
Cv (constant volume heat capacity) = 9.971 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 4.012 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00
1 -0.01036 -0.01699 0.02199 0.17557 0.06279 -0.00473
2 -0.00165 -0.00304 -0.00128 0.01486 -0.16635 -0.16152
3 -0.08487 0.15418 0.15906 -0.00997 -0.00200 -0.00192
4 -0.01310 -0.01638 0.02074 0.18329 -0.03372 0.00832
5 0.00223 -0.00479 0.00461 -0.00840 0.11788 -0.19995
6 0.18186 0.14979 0.01730 0.02382 -0.00055 -0.00229
7 -0.01466 -0.01574 0.01931 0.18882 -0.10156 0.01749
8 -0.00635 0.00065 -0.00752 0.02661 -0.30399 -0.14300
9 0.00624 -0.06623 0.49305 -0.06327 -0.01558 0.00695
10 -0.10821 -0.07717 0.18408 0.13491 0.18016 -0.01855
11 -0.18156 0.17828 -0.21795 0.04829 -0.19742 -0.16297
12 -0.23632 0.26836 0.04445 0.00393 0.00436 -0.00630
13 0.09393 0.04145 -0.13647 0.19700 0.18466 -0.02324
14 0.17996 -0.18671 0.21709 -0.01228 -0.21818 -0.14877
15 -0.23148 0.26381 0.04969 0.00322 0.00410 -0.00612
16 -0.11738 -0.07482 0.17918 0.16186 -0.15561 0.02684
17 -0.17936 0.17886 -0.21374 0.01874 0.16970 -0.21270
18 0.32849 0.04014 0.12670 0.01063 -0.00664 0.00191
19 0.08476 0.04381 -0.14136 0.22395 -0.15106 0.02214
20 0.18216 -0.18612 0.22131 -0.04183 0.14895 -0.19850
21 0.33329 0.03563 0.13188 0.00993 -0.00690 0.00209
22 -0.00880 -0.01764 0.02345 0.17003 0.13063 -0.01389
23 0.00691 -0.00845 0.01083 -0.02014 0.25552 -0.21847
24 0.09076 0.37020 -0.31669 0.07712 0.01303 -0.01116
7 8 9 10 11 12
P.Frequency 330.68 833.61 835.69 1022.11 1226.99 1228.93
1 -0.00010 -0.00226 -0.01547 -0.16607 -0.01543 0.03428
2 -0.00012 0.00568 0.04320 -0.05644 0.04576 -0.10361
3 -0.00048 0.04612 -0.00647 -0.00078 0.10921 0.04815
4 0.00005 -0.00205 -0.01392 0.16636 0.01509 -0.03433
5 0.00021 0.00586 0.04380 0.05594 -0.04554 0.10355
6 -0.00023 0.04594 -0.00580 0.00081 -0.10926 -0.04822
7 -0.00017 -0.06076 -0.41666 -0.19203 -0.15614 0.34078
8 -0.00537 -0.04118 -0.30022 -0.07560 -0.07229 0.16207
9 0.40810 -0.21571 0.02633 -0.00188 -0.19955 -0.08835
10 0.11441 -0.34758 0.35182 -0.20010 -0.17893 -0.35596
11 -0.33032 -0.17843 -0.08502 -0.06051 -0.20861 0.01315
12 -0.20649 -0.17318 -0.00464 -0.00986 -0.11504 0.02957
13 -0.11572 0.43289 0.23407 -0.19911 0.38712 -0.09810
14 0.33488 0.15134 -0.13431 -0.06100 0.12801 0.16705
15 -0.19792 -0.16025 0.05110 0.00853 -0.04897 -0.10169
16 -0.11191 0.43436 0.24182 0.19501 -0.38556 0.09882
17 0.33505 0.14965 -0.13305 0.06167 -0.12744 -0.16656
18 -0.19785 -0.15960 0.05048 -0.00803 0.04811 0.10118
19 0.11425 -0.34784 0.35202 0.19599 0.18307 0.35703
20 -0.33036 -0.17829 -0.08517 0.06252 0.20698 -0.01143
21 -0.20647 -0.17372 -0.00432 0.01040 0.11502 -0.02815
22 -0.00036 -0.05972 -0.41312 0.19677 0.15450 -0.34196
23 -0.00491 -0.04047 -0.29814 0.07896 0.07072 -0.16353
24 0.40907 -0.21366 0.02716 0.00048 0.20097 0.08828
13 14 15 16 17 18
P.Frequency 1415.13 1430.86 1512.36 1514.17 1516.79 1517.62
1 0.08236 0.09188 -0.00700 -0.00182 -0.00117 -0.01419
2 0.02747 0.03031 0.02087 0.00532 0.00597 0.04467
3 0.00080 0.00011 -0.00452 0.03325 -0.03966 0.00322
4 0.07888 -0.09460 0.00643 -0.00044 -0.00159 -0.01491
5 0.02616 -0.03167 -0.01949 -0.00023 0.00589 0.04590
6 0.00037 0.00007 0.00096 -0.00560 -0.05146 0.00678
7 -0.27642 -0.24989 0.23367 0.04555 0.01734 0.15937
8 -0.25734 -0.24299 0.20040 0.04911 0.01509 0.17449
9 -0.00640 -0.00194 0.08960 -0.59640 0.33881 -0.00006
10 -0.34809 -0.32485 -0.08526 0.37567 -0.16479 -0.00057
11 -0.03355 -0.02480 -0.32774 -0.28306 0.09565 -0.35025
12 -0.13223 -0.12878 -0.25837 -0.09860 -0.00642 -0.26589
13 -0.35091 -0.32484 0.02542 -0.38614 0.16076 0.00904
14 -0.03454 -0.03038 -0.39564 0.13421 -0.18106 -0.35138
15 0.13011 0.12872 0.25999 0.01592 0.05526 0.25628
16 -0.33951 0.33474 -0.00226 0.23187 0.34548 -0.05081
17 -0.03344 0.03373 0.37031 -0.06937 -0.27319 -0.33885
18 0.12546 -0.13381 -0.25091 -0.00061 0.07138 0.26266
19 -0.33688 0.33651 0.06454 -0.21941 -0.34461 0.05935
20 -0.03068 0.02775 0.33222 0.12724 0.18892 -0.39726
21 -0.12671 0.13444 0.25295 0.04346 0.01491 -0.28405
22 -0.26810 0.26065 -0.22934 -0.02071 0.01870 0.17003
23 -0.24903 0.25285 -0.19600 -0.01873 0.01338 0.18480
24 -0.00423 -0.00080 -0.05080 0.30696 0.61111 -0.08802
19 20 21 22 23 24
P.Frequency 3105.70 3109.71 3154.04 3154.89 3176.17 3179.03
1 0.03100 0.03491 -0.01813 0.00737 0.01956 0.00051
2 0.00963 0.01064 0.05588 -0.02147 -0.05885 -0.00190
3 -0.00170 0.00027 0.02051 0.05962 -0.00429 0.06188
4 -0.03567 0.02998 0.01834 -0.00646 0.01991 0.00048
5 -0.01089 0.00985 -0.05611 0.01678 -0.06002 -0.00215
6 0.00145 -0.00048 -0.02019 -0.05813 0.00008 0.06346
7 -0.23643 -0.27267 0.32304 -0.12618 -0.34442 -0.00833
8 0.29525 0.34251 -0.39156 0.15214 0.41225 0.00975
9 0.00312 0.00421 -0.00028 0.01597 0.00435 0.01265
10 -0.06600 -0.07171 -0.02642 0.10138 0.05081 0.08913
11 -0.21586 -0.23869 -0.05536 0.31252 0.13162 0.27177
12 0.30762 0.34137 0.10283 -0.43719 -0.20387 -0.37382
13 -0.06050 -0.07109 -0.08089 -0.06374 0.06096 -0.08694
14 -0.19245 -0.23065 -0.22136 -0.20774 0.15681 -0.25882
15 -0.29062 -0.34870 -0.34791 -0.29118 0.25125 -0.37572
16 0.07016 -0.06097 0.08057 0.06688 0.05510 -0.08850
17 0.22322 -0.19865 0.21943 0.21620 0.14082 -0.26493
18 0.33726 -0.30069 0.34575 0.30469 0.22882 -0.38359
19 0.07505 -0.06327 0.02683 -0.09419 0.05849 0.09149
20 0.24625 -0.21164 0.05623 -0.29059 0.15422 0.28007
21 -0.35095 0.30291 -0.10402 0.40568 -0.23558 -0.38556
22 0.27339 -0.23294 -0.32563 0.10504 -0.35090 -0.00860
23 -0.34141 0.29313 0.39533 -0.12678 0.41957 0.01032
24 -0.00345 0.00339 -0.00012 -0.01569 0.00509 0.01353
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.000 -0.000 -0.009
2 -0.000 || -0.001 0.000 -0.029
3 -0.000 || -0.001 -0.000 -0.017
4 -0.000 || -0.000 -0.001 -0.002
5 0.000 || 0.001 0.002 0.000
6 0.000 || -0.004 -0.016 -0.001
7 330.676 || -0.001 -0.000 -0.019
8 833.612 || 0.015 -0.039 -0.306
9 835.686 || 0.100 -0.294 0.041
10 1022.107 || -0.001 0.002 -0.000
11 1226.989 || 0.000 -0.000 -0.000
12 1228.927 || -0.000 0.001 0.000
13 1415.128 || 0.205 0.069 0.003
14 1430.864 || 0.003 0.002 -0.001
15 1512.355 || 0.002 -0.007 0.019
16 1514.173 || 0.011 -0.028 -0.140
17 1516.785 || 0.016 -0.060 0.457
18 1517.617 || 0.155 -0.469 -0.050
19 3105.699 || 0.070 0.021 0.002
20 3109.706 || 0.977 0.317 0.000
21 3154.043 || 0.003 -0.002 0.003
22 3154.890 || 0.004 -0.042 0.013
23 3176.173 || 0.348 -1.051 -0.037
24 3179.031 || 0.010 -0.035 1.102
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000004 0.000 0.004 0.005
2 -0.000 || 0.000037 0.001 0.036 0.049
3 -0.000 || 0.000013 0.000 0.012 0.016
4 -0.000 || 0.000000 0.000 0.000 0.000
5 0.000 || 0.000000 0.000 0.000 0.000
6 0.000 || 0.000012 0.000 0.011 0.015
7 330.676 || 0.000016 0.000 0.016 0.021
8 833.612 || 0.004139 0.096 4.035 5.423
9 835.686 || 0.004256 0.098 4.149 5.576
10 1022.107 || 0.000000 0.000 0.000 0.000
11 1226.989 || 0.000000 0.000 0.000 0.000
12 1228.927 || 0.000000 0.000 0.000 0.000
13 1415.128 || 0.002020 0.047 1.970 2.647
14 1430.864 || 0.000001 0.000 0.001 0.001
15 1512.355 || 0.000018 0.000 0.017 0.023
16 1514.173 || 0.000885 0.020 0.863 1.160
17 1516.785 || 0.009214 0.213 8.983 12.072
18 1517.617 || 0.010672 0.246 10.404 13.982
19 3105.699 || 0.000228 0.005 0.223 0.299
20 3109.706 || 0.045715 1.055 44.565 59.894
21 3154.043 || 0.000001 0.000 0.001 0.001
22 3154.890 || 0.000083 0.002 0.081 0.109
23 3176.173 || 0.053166 1.227 51.829 69.656
24 3179.031 || 0.052703 1.216 51.378 69.049
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 1459.4s wall: 1473.4s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 6.000 2.096
3 1.000 1.172
4 1.000 1.172
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.36440268 -0.46325778 -0.00726307 2.096
2 1.36440282 0.46325747 0.00726334 2.096
3 -2.68744514 1.11465648 0.01163535 1.172
4 -1.76323795 -1.63294834 1.63995158 1.172
5 -1.75984083 -1.59034939 -1.68470402 1.172
6 1.75977268 1.59055402 1.68458266 1.172
7 1.76330803 1.63274519 -1.64007827 1.172
8 2.68744412 -1.11466079 -0.01138654 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 88, 0 ) 0
2 ( 88, 0 ) 0
3 ( 32, 0 ) 0
4 ( 30, 0 ) 0
5 ( 31, 0 ) 0
6 ( 31, 0 ) 0
7 ( 30, 0 ) 0
8 ( 32, 0 ) 0
number of -cosmo- surface points = 362
molecular surface = 76.633 angstrom**2
molecular volume = 49.093 angstrom**3
G(cav/disp) = 1.243 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 118
number of shells: 58
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 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 12.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 368
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=m06-2x formula=C2H6 charge=0 mult=1
Time after variat. SCF: 1631.0
Time prior to 1st pass: 1631.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230880
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -79.8033603658 -1.22D+02 6.93D-10 1.08D-14 1635.6
d= 0,ls=0.0,diis 2 -79.8033603658 -3.41D-13 3.11D-10 7.92D-15 1640.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62229400
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -79.8045955167 -1.24D-03 3.57D-04 1.99D-04 1645.9
d= 0,ls=0.0,diis 2 -79.8046403550 -4.48D-05 7.73D-05 3.65D-05 1651.4
d= 0,ls=0.0,diis 3 -79.8046439999 -3.64D-06 3.30D-05 1.15D-05 1657.0
d= 0,ls=0.0,diis 4 -79.8046455386 -1.54D-06 5.35D-06 6.62D-08 1662.5
d= 0,ls=0.0,diis 5 -79.8046455500 -1.15D-08 1.11D-06 2.10D-09 1668.1
Total DFT energy = -79.804645550034
One electron energy = -189.441726637157
Coulomb energy = 80.356847191288
Exchange-Corr. energy = -13.048419241565
Nuclear repulsion energy = 42.322819257616
COSMO energy = 0.005833879784
Numeric. integr. density = 17.999994424276
Total iterative time = 37.1s
COSMO solvation results
-----------------------
gas phase energy = -79.803360365752
sol phase energy = -79.804645550034
(electrostatic) solvation energy = 0.001285184281 ( 0.81 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.052313D+01
MO Center= 3.7D-05, 1.2D-05, 2.7D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400441 1 C s 30 0.400461 2 C s
2 0.320816 1 C s 31 0.320833 2 C s
10 0.033904 1 C s 39 0.033906 2 C s
Vector 2 Occ=2.000000D+00 E=-1.052276D+01
MO Center= -3.7D-05, -1.3D-05, -1.2D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400522 1 C s 30 -0.400501 2 C s
2 0.320839 1 C s 31 -0.320823 2 C s
10 0.043209 1 C s 39 -0.043207 2 C s
Vector 3 Occ=2.000000D+00 E=-8.492237D-01
MO Center= 5.9D-08, -2.2D-07, 1.3D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335623 1 C s 35 0.335623 2 C s
2 -0.121626 1 C s 31 -0.121626 2 C s
10 0.119550 1 C s 39 0.119550 2 C s
1 -0.079796 1 C s 30 -0.079796 2 C s
59 0.055566 3 H s 69 0.055554 4 H s
Vector 4 Occ=2.000000D+00 E=-7.006861D-01
MO Center= 7.2D-08, -1.5D-07, 1.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309272 1 C s 35 -0.309272 2 C s
10 0.131974 1 C s 39 -0.131974 2 C s
2 -0.107076 1 C s 31 0.107076 2 C s
7 -0.078599 1 C px 36 -0.078599 2 C px
60 0.077272 3 H s 70 0.077155 4 H s
Vector 5 Occ=2.000000D+00 E=-5.026246D-01
MO Center= -3.0D-06, 7.8D-06, 4.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194813 1 C py 37 0.194813 2 C py
60 0.156011 3 H s 110 -0.156009 8 H s
4 0.135396 1 C py 33 0.135396 2 C py
12 0.121992 1 C py 41 0.121992 2 C py
59 0.110817 3 H s 109 -0.110816 8 H s
Vector 6 Occ=2.000000D+00 E=-5.026109D-01
MO Center= 3.2D-06, -7.9D-06, -4.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205789 1 C pz 38 0.205789 2 C pz
5 0.143021 1 C pz 34 0.143021 2 C pz
70 0.143237 4 H s 100 -0.143245 7 H s
13 0.129058 1 C pz 42 0.129058 2 C pz
80 -0.126770 5 H s 90 0.126758 6 H s
Vector 7 Occ=2.000000D+00 E=-4.274931D-01
MO Center= 7.0D-08, -1.6D-07, 6.0D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264717 1 C px 36 -0.264717 2 C px
3 0.175210 1 C px 32 -0.175210 2 C px
11 0.173365 1 C px 40 -0.173365 2 C px
8 0.089602 1 C py 37 -0.089602 2 C py
60 -0.075070 3 H s 110 -0.075070 8 H s
Vector 8 Occ=2.000000D+00 E=-4.024901D-01
MO Center= 1.1D-06, -3.7D-06, 5.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194908 1 C py 37 -0.194908 2 C py
60 0.186686 3 H s 110 0.186687 8 H s
12 0.147742 1 C py 41 -0.147742 2 C py
4 0.135820 1 C py 33 -0.135820 2 C py
59 0.132219 3 H s 109 0.132220 8 H s
Vector 9 Occ=2.000000D+00 E=-4.024240D-01
MO Center= -9.6D-07, 3.2D-06, -5.1D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205706 1 C pz 38 -0.205706 2 C pz
80 -0.164564 5 H s 90 -0.164551 6 H s
70 0.159075 4 H s 100 0.159089 7 H s
13 0.155857 1 C pz 42 -0.155857 2 C pz
5 0.143368 1 C pz 34 -0.143368 2 C pz
Vector 10 Occ=0.000000D+00 E= 2.175308D-03
MO Center= 3.2D-06, -9.1D-07, 7.6D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.667786 1 C s 43 2.667814 2 C s
62 -0.978030 3 H s 72 -0.975749 4 H s
82 -0.974933 5 H s 92 -0.974941 6 H s
102 -0.975742 7 H s 112 -0.978034 8 H s
10 -0.319777 1 C s 39 -0.319778 2 C s
Vector 11 Occ=0.000000D+00 E= 2.087827D-02
MO Center= -5.1D-07, -6.4D-07, 5.1D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.571174 1 C s 43 -7.571166 2 C s
62 -1.524033 3 H s 112 1.524030 8 H s
72 -1.504023 4 H s 82 -1.502129 5 H s
92 1.502136 6 H s 102 1.504013 7 H s
15 0.845663 1 C px 44 0.845666 2 C px
Vector 12 Occ=0.000000D+00 E= 2.864126D-02
MO Center= 8.4D-06, -2.8D-05, 1.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.695814 3 H s 112 -2.695809 8 H s
72 -1.591794 4 H s 102 1.591817 7 H s
82 -1.125155 5 H s 92 1.125130 6 H s
16 -0.778623 1 C py 45 -0.778603 2 C py
15 0.268595 1 C px 44 0.268586 2 C px
Vector 13 Occ=0.000000D+00 E= 2.868968D-02
MO Center= -7.9D-06, 2.9D-05, -1.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.475641 5 H s 92 -2.475656 6 H s
72 -2.203479 4 H s 102 2.203460 7 H s
17 0.822472 1 C pz 46 0.822452 2 C pz
62 -0.268300 3 H s 112 0.268347 8 H s
81 -0.214385 5 H s 91 0.214369 6 H s
Vector 14 Occ=0.000000D+00 E= 5.978723D-02
MO Center= 5.0D-06, -1.8D-05, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.428378 3 H s 112 4.428409 8 H s
72 -2.421530 4 H s 102 -2.421072 7 H s
82 -2.008322 5 H s 92 -2.008808 6 H s
16 -1.735036 1 C py 45 1.735031 2 C py
15 0.585918 1 C px 44 -0.585925 2 C px
Vector 15 Occ=0.000000D+00 E= 5.985119D-02
MO Center= -5.1D-06, 1.7D-05, -1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -3.957454 5 H s 92 -3.957200 6 H s
72 3.718572 4 H s 102 3.718877 7 H s
17 -1.834935 1 C pz 46 1.834933 2 C pz
62 0.238606 3 H s 112 0.238056 8 H s
81 0.221846 5 H s 91 0.221814 6 H s
Vector 16 Occ=0.000000D+00 E= 8.371818D-02
MO Center= 1.3D-06, 5.7D-07, 1.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.499034 1 C px 44 -1.499052 2 C px
10 -1.080796 1 C s 39 -1.080801 2 C s
14 -0.819352 1 C s 43 -0.819317 2 C s
16 0.510708 1 C py 45 -0.510713 2 C py
6 0.384580 1 C s 35 0.384581 2 C s
Vector 17 Occ=0.000000D+00 E= 9.341036D-02
MO Center= -5.0D-07, 3.0D-06, 6.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.493082 1 C py 45 -3.493094 2 C py
62 -2.112231 3 H s 112 -2.112239 8 H s
15 -1.189456 1 C px 44 1.189468 2 C px
82 1.083245 5 H s 92 1.082891 6 H s
72 1.025996 4 H s 102 1.026355 7 H s
Vector 18 Occ=0.000000D+00 E= 9.346944D-02
MO Center= -2.5D-07, -1.2D-06, -6.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.688460 1 C pz 46 -3.688474 2 C pz
72 -1.841729 4 H s 102 -1.841529 7 H s
82 1.807831 5 H s 92 1.808042 6 H s
71 -0.826613 4 H s 101 -0.826550 7 H s
81 0.811885 5 H s 91 0.811951 6 H s
Vector 19 Occ=0.000000D+00 E= 1.222779D-01
MO Center= -4.9D-06, -1.7D-06, 6.6D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.853575 1 C s 43 -20.853589 2 C s
15 9.162884 1 C px 44 9.162879 2 C px
16 3.111785 1 C py 45 3.111787 2 C py
62 2.338707 3 H s 72 2.339742 4 H s
82 2.339629 5 H s 92 -2.339627 6 H s
Vector 20 Occ=0.000000D+00 E= 1.356441D-01
MO Center= 5.5D-06, -2.3D-06, 4.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.593172 1 C s 43 8.593212 2 C s
62 -2.070384 3 H s 72 -2.070522 4 H s
82 -2.070314 5 H s 92 -2.070328 6 H s
102 -2.070514 7 H s 112 -2.070405 8 H s
10 -1.828279 1 C s 39 -1.828277 2 C s
Vector 21 Occ=0.000000D+00 E= 1.475397D-01
MO Center= 2.6D-07, 1.4D-06, -5.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -4.388014 5 H s 92 4.388743 6 H s
72 4.341967 4 H s 102 -4.341221 7 H s
17 -3.382981 1 C pz 46 -3.382991 2 C pz
81 -0.903581 5 H s 91 0.903678 6 H s
71 0.893573 4 H s 101 -0.893474 7 H s
Vector 22 Occ=0.000000D+00 E= 1.475764D-01
MO Center= -1.0D-06, 8.4D-07, 4.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 5.023547 3 H s 112 -5.023525 8 H s
16 -3.190997 1 C py 45 -3.191003 2 C py
72 -2.574250 4 H s 102 2.575527 7 H s
82 -2.496200 5 H s 92 2.494916 6 H s
15 1.123960 1 C px 44 1.123945 2 C px
Vector 23 Occ=0.000000D+00 E= 1.531851D-01
MO Center= -2.2D-06, -1.5D-06, 2.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.379466 1 C s 43 -32.379452 2 C s
15 5.388439 1 C px 44 5.388440 2 C px
62 -2.482873 3 H s 112 2.482873 8 H s
72 -2.431974 4 H s 82 -2.431202 5 H s
92 2.431203 6 H s 102 2.431962 7 H s
Vector 24 Occ=0.000000D+00 E= 2.113882D-01
MO Center= 1.7D-05, -5.2D-05, 3.8D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.139510 3 H s 111 -2.139564 8 H s
71 -1.184812 4 H s 101 1.184175 7 H s
12 -1.137481 1 C py 41 -1.137512 2 C py
62 -1.049764 3 H s 112 1.049894 8 H s
81 -0.937932 5 H s 91 0.938619 6 H s
Vector 25 Occ=0.000000D+00 E= 2.115581D-01
MO Center= -1.6D-05, 5.1D-05, -3.7D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.918365 5 H s 91 1.918033 6 H s
71 1.777864 4 H s 101 -1.778283 7 H s
13 -1.200633 1 C pz 42 -1.200664 2 C pz
82 0.948353 5 H s 92 -0.947505 6 H s
72 -0.875337 4 H s 102 0.876397 7 H s
Vector 26 Occ=0.000000D+00 E= 2.389700D-01
MO Center= 7.9D-06, -3.3D-05, 3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.409673 3 H s 112 3.409697 8 H s
61 -2.143066 3 H s 111 -2.143113 8 H s
72 -1.830153 4 H s 102 -1.829660 7 H s
12 1.768029 1 C py 41 -1.768039 2 C py
82 -1.585694 5 H s 92 -1.586210 6 H s
Vector 27 Occ=0.000000D+00 E= 2.391006D-01
MO Center= -8.1D-06, 3.3D-05, -3.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -3.025091 5 H s 92 -3.024812 6 H s
72 2.883295 4 H s 102 2.883615 7 H s
81 1.895969 5 H s 91 1.895452 6 H s
13 1.867739 1 C pz 42 -1.867752 2 C pz
71 -1.808164 4 H s 101 -1.808767 7 H s
Vector 28 Occ=0.000000D+00 E= 2.771982D-01
MO Center= 1.4D-06, 6.0D-07, -7.0D-07, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.814372 1 C s 43 -31.814385 2 C s
10 6.521444 1 C s 39 -6.521449 2 C s
15 6.397329 1 C px 44 6.397327 2 C px
61 -3.285474 3 H s 71 -3.288635 4 H s
81 -3.289170 5 H s 91 3.289174 6 H s
Vector 29 Occ=0.000000D+00 E= 3.108863D-01
MO Center= 1.9D-06, 4.3D-07, 2.1D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.505928 1 C s 43 -9.505964 2 C s
10 7.147695 1 C s 39 -7.147707 2 C s
11 2.837704 1 C px 40 2.837700 2 C px
62 -1.950913 3 H s 72 -1.950775 4 H s
82 -1.951105 5 H s 92 1.951110 6 H s
Vector 30 Occ=0.000000D+00 E= 3.186400D-01
MO Center= -2.7D-06, -1.8D-06, -4.0D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.519867 1 C s 43 11.519792 2 C s
61 -3.859123 3 H s 71 -3.861238 4 H s
81 -3.861341 5 H s 91 -3.861329 6 H s
101 -3.861229 7 H s 111 -3.859117 8 H s
10 3.294600 1 C s 39 3.294569 2 C s
Vector 31 Occ=0.000000D+00 E= 4.315974D-01
MO Center= -3.1D-07, -5.7D-08, 4.4D-07, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.951295 1 C s 39 5.951293 2 C s
6 -2.645902 1 C s 35 -2.645902 2 C s
14 2.077509 1 C s 43 2.077512 2 C s
29 -1.511292 1 C dzz 58 -1.511293 2 C dzz
27 -1.497244 1 C dyy 56 -1.497244 2 C dyy
Vector 32 Occ=0.000000D+00 E= 4.565642D-01
MO Center= -1.1D-05, 4.2D-05, -3.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.943434 3 H s 111 -1.943617 8 H s
71 -1.817291 4 H s 101 1.817073 7 H s
62 1.554825 3 H s 112 -1.554693 8 H s
16 -1.530175 1 C py 45 -1.530167 2 C py
72 -1.456075 4 H s 102 1.456241 7 H s
Vector 33 Occ=0.000000D+00 E= 4.565883D-01
MO Center= 1.1D-05, -4.1D-05, 3.2D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.169844 5 H s 91 -2.169820 6 H s
82 1.739629 5 H s 92 -1.739645 6 H s
17 1.615998 1 C pz 46 1.615976 2 C pz
71 -1.192644 4 H s 101 1.192980 7 H s
61 -0.979338 3 H s 111 0.978974 8 H s
Vector 34 Occ=0.000000D+00 E= 4.692888D-01
MO Center= 2.6D-06, -1.0D-05, -1.1D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.056517 1 C py 45 -2.056474 2 C py
12 -1.629935 1 C py 41 1.629938 2 C py
60 1.024549 3 H s 110 1.024528 8 H s
61 -0.972535 3 H s 111 -0.972484 8 H s
62 -0.896361 3 H s 112 -0.896315 8 H s
Vector 35 Occ=0.000000D+00 E= 4.693837D-01
MO Center= -2.1D-06, 8.7D-06, 1.1D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.170913 1 C pz 46 -2.170879 2 C pz
13 -1.720070 1 C pz 42 1.720071 2 C pz
70 0.911589 4 H s 100 0.911777 7 H s
71 -0.867619 4 H s 101 -0.868034 7 H s
80 -0.862405 5 H s 90 -0.862186 6 H s
Vector 36 Occ=0.000000D+00 E= 5.651537D-01
MO Center= 5.1D-08, -2.6D-07, 2.9D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.631373 1 C s 39 -19.631373 2 C s
6 -5.839298 1 C s 35 5.839298 2 C s
24 -3.153997 1 C dxx 53 3.153997 2 C dxx
27 -3.066472 1 C dyy 29 -3.055437 1 C dzz
56 3.066471 2 C dyy 58 3.055437 2 C dzz
Vector 37 Occ=0.000000D+00 E= 5.763389D-01
MO Center= -1.9D-05, 5.7D-05, -1.2D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.403177 5 H s 92 -1.403209 6 H s
13 -1.243464 1 C pz 42 -1.243372 2 C pz
80 -1.026242 5 H s 90 1.026222 6 H s
12 -0.892520 1 C py 41 -0.892639 2 C py
62 -0.870308 3 H s 112 0.870138 8 H s
Vector 38 Occ=0.000000D+00 E= 5.763562D-01
MO Center= 1.9D-05, -5.8D-05, 1.5D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.312571 4 H s 102 -1.312491 7 H s
12 -1.179333 1 C py 41 -1.179241 2 C py
62 -1.118103 3 H s 112 1.118232 8 H s
70 -0.959993 4 H s 100 0.960052 7 H s
13 0.944650 1 C pz 42 0.944775 2 C pz
Vector 39 Occ=0.000000D+00 E= 5.889141D-01
MO Center= 8.4D-08, 1.2D-06, 5.4D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.554535 1 C s 39 10.554536 2 C s
6 -3.153736 1 C s 35 -3.153737 2 C s
61 -1.799813 3 H s 71 -1.798276 4 H s
81 -1.797818 5 H s 91 -1.797825 6 H s
101 -1.798273 7 H s 111 -1.799809 8 H s
Vector 40 Occ=0.000000D+00 E= 6.050299D-01
MO Center= 1.2D-08, -3.0D-06, -3.4D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.381406 1 C pz 42 2.381428 2 C pz
71 -1.685710 4 H s 101 1.685632 7 H s
81 1.592967 5 H s 91 -1.593054 6 H s
72 1.541838 4 H s 102 -1.541748 7 H s
82 -1.456220 5 H s 92 1.456320 6 H s
Vector 41 Occ=0.000000D+00 E= 6.050649D-01
MO Center= 7.6D-07, 9.8D-07, 3.0D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.255696 1 C py 41 2.255723 2 C py
61 -1.888977 3 H s 111 1.888995 8 H s
62 1.729563 3 H s 112 -1.729576 8 H s
81 1.029261 5 H s 91 -1.029103 6 H s
60 -0.974284 3 H s 110 0.974282 8 H s
Vector 42 Occ=0.000000D+00 E= 6.241446D-01
MO Center= -1.6D-08, -4.2D-06, 4.7D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.741486 1 C py 41 -2.741464 2 C py
61 -2.457117 3 H s 111 -2.457120 8 H s
62 2.197323 3 H s 112 2.197345 8 H s
71 1.299246 4 H s 101 1.299052 7 H s
72 -1.163343 4 H s 102 -1.163141 7 H s
Vector 43 Occ=0.000000D+00 E= 6.242494D-01
MO Center= -2.4D-08, 4.1D-06, -5.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.895279 1 C pz 42 -2.895280 2 C pz
81 2.168698 5 H s 91 2.168584 6 H s
71 -2.086738 4 H s 101 -2.086870 7 H s
82 -1.940487 5 H s 92 -1.940378 6 H s
72 1.866748 4 H s 102 1.866870 7 H s
Vector 44 Occ=0.000000D+00 E= 6.278105D-01
MO Center= -6.9D-07, 3.5D-07, 1.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.730497 1 C s 39 -6.730500 2 C s
11 4.975038 1 C px 40 4.975027 2 C px
15 -2.866260 1 C px 44 -2.866256 2 C px
14 -2.154317 1 C s 43 2.154318 2 C s
12 1.686351 1 C py 41 1.686381 2 C py
Vector 45 Occ=0.000000D+00 E= 7.275393D-01
MO Center= 6.6D-07, -3.1D-07, -1.3D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.054992 1 C s 43 7.055004 2 C s
61 -3.046175 3 H s 71 -3.047296 4 H s
81 -3.047528 5 H s 91 -3.047527 6 H s
101 -3.047296 7 H s 111 -3.046177 8 H s
10 2.641589 1 C s 39 2.641582 2 C s
Vector 46 Occ=0.000000D+00 E= 7.621044D-01
MO Center= -5.7D-07, -1.3D-07, 3.0D-07, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.544919 1 C s 43 -22.544913 2 C s
10 -8.252670 1 C s 39 8.252671 2 C s
15 4.280235 1 C px 44 4.280236 2 C px
11 -3.293883 1 C px 40 -3.293884 2 C px
61 -1.994782 3 H s 71 -1.995488 4 H s
Vector 47 Occ=0.000000D+00 E= 8.375529D-01
MO Center= 8.9D-06, -2.7D-05, 8.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.733947 1 C py 41 -1.733943 2 C py
60 -1.097192 3 H s 110 -1.097193 8 H s
70 0.689007 4 H s 100 0.689006 7 H s
25 -0.661807 1 C dxy 54 -0.661793 2 C dxy
62 0.604465 3 H s 112 0.604478 8 H s
Vector 48 Occ=0.000000D+00 E= 8.376414D-01
MO Center= -8.6D-06, 2.6D-05, -8.8D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.829174 1 C pz 42 -1.829168 2 C pz
80 1.030471 5 H s 90 1.030471 6 H s
70 -0.868081 4 H s 100 -0.868083 7 H s
28 -0.809979 1 C dyz 57 -0.809982 2 C dyz
82 -0.567599 5 H s 92 -0.567566 6 H s
Vector 49 Occ=0.000000D+00 E= 8.850519D-01
MO Center= -1.5D-07, -3.9D-07, 1.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.537977 3 H pz 118 0.537977 8 H pz
87 0.444267 5 H py 97 0.444210 6 H py
77 -0.437370 4 H py 107 -0.437428 7 H py
78 -0.274121 4 H pz 108 -0.274074 7 H pz
88 -0.263139 5 H pz 98 -0.263187 6 H pz
Vector 50 Occ=0.000000D+00 E= 9.573840D-01
MO Center= 3.4D-07, -2.0D-07, 1.4D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.549679 3 H pz 118 -0.549680 8 H pz
87 0.453227 5 H py 97 -0.453318 6 H py
77 -0.446466 4 H py 107 0.446373 7 H py
78 -0.280001 4 H pz 108 0.280059 7 H pz
88 -0.268741 5 H pz 98 0.268680 6 H pz
Vector 51 Occ=0.000000D+00 E= 1.043803D+00
MO Center= 4.0D-07, -3.0D-06, 3.9D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.674183 3 H s 110 1.674179 8 H s
12 -1.467553 1 C py 41 1.467553 2 C py
25 1.430699 1 C dxy 54 1.430698 2 C dxy
70 -0.886868 4 H s 100 -0.886930 7 H s
29 0.848675 1 C dzz 58 0.848681 2 C dzz
Vector 52 Occ=0.000000D+00 E= 1.043890D+00
MO Center= -4.4D-07, 3.3D-06, -3.9D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.977844 1 C dyz 57 1.977858 2 C dyz
13 -1.548074 1 C pz 42 1.548077 2 C pz
80 -1.478489 5 H s 90 -1.478520 6 H s
70 1.421375 4 H s 100 1.421341 7 H s
17 0.773862 1 C pz 46 -0.773859 2 C pz
Vector 53 Occ=0.000000D+00 E= 1.124398D+00
MO Center= 2.9D-07, -5.9D-07, -2.9D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.463767 1 C s 39 -4.463768 2 C s
6 -2.429347 1 C s 35 2.429347 2 C s
29 -1.768507 1 C dzz 58 1.768509 2 C dzz
27 -1.665133 1 C dyy 56 1.665134 2 C dyy
14 1.609529 1 C s 43 -1.609529 2 C s
Vector 54 Occ=0.000000D+00 E= 1.176795D+00
MO Center= 1.1D-07, -1.9D-07, 2.4D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.009128 1 C s 39 4.009128 2 C s
6 -2.557628 1 C s 35 -2.557627 2 C s
29 -2.309510 1 C dzz 58 -2.309508 2 C dzz
27 -2.094546 1 C dyy 56 -2.094548 2 C dyy
25 1.264258 1 C dxy 54 1.264257 2 C dxy
Vector 55 Occ=0.000000D+00 E= 1.186325D+00
MO Center= 1.8D-06, -2.9D-05, 4.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.720618 1 C pz 42 -3.720544 2 C pz
80 1.199077 5 H s 90 1.198957 6 H s
12 1.031648 1 C py 41 -1.031836 2 C py
82 -1.023069 5 H s 92 -1.022951 6 H s
17 -0.957843 1 C pz 46 0.957959 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.186396D+00
MO Center= -2.0D-06, 3.2D-05, -4.1D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.522382 1 C py 41 -3.522342 2 C py
11 -1.194195 1 C px 40 1.194180 2 C px
60 -1.178419 3 H s 110 -1.178577 8 H s
13 -1.096621 1 C pz 42 1.096824 2 C pz
62 1.003051 3 H s 112 1.003205 8 H s
Vector 57 Occ=0.000000D+00 E= 1.196776D+00
MO Center= -2.7D-06, -1.9D-05, 1.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.414197 1 C py 41 1.414103 2 C py
61 -0.674672 3 H s 111 0.674635 8 H s
66 -0.595593 3 H px 67 -0.595556 3 H py
116 -0.595588 8 H px 117 -0.595561 8 H py
60 -0.588573 3 H s 110 0.588556 8 H s
Vector 58 Occ=0.000000D+00 E= 1.196832D+00
MO Center= 3.1D-06, 1.5D-05, -1.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.494865 1 C pz 42 1.494849 2 C pz
86 0.632016 5 H px 96 0.632143 6 H px
81 0.600142 5 H s 91 -0.600391 6 H s
76 -0.579070 4 H px 106 -0.578950 7 H px
71 -0.565688 4 H s 101 0.565410 7 H s
Vector 59 Occ=0.000000D+00 E= 1.236186D+00
MO Center= -8.1D-06, 2.5D-05, -8.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.371917 1 C dxy 54 -1.371809 2 C dxy
60 1.279749 3 H s 110 -1.279785 8 H s
61 -0.970310 3 H s 111 0.970223 8 H s
62 -0.879990 3 H s 112 0.880024 8 H s
12 -0.865243 1 C py 41 -0.865436 2 C py
Vector 60 Occ=0.000000D+00 E= 1.236241D+00
MO Center= 7.9D-06, -2.5D-05, 8.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.277167 1 C dxz 55 -1.277072 2 C dxz
80 -1.204542 5 H s 90 1.204458 6 H s
70 1.011654 4 H s 100 -1.011793 7 H s
28 0.988431 1 C dyz 57 -0.988342 2 C dyz
13 -0.912203 1 C pz 42 -0.912396 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.351874D+00
MO Center= 1.1D-07, -6.7D-07, -4.6D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.039607 1 C s 39 -3.039606 2 C s
6 2.902350 1 C s 35 2.902350 2 C s
11 -2.345421 1 C px 40 2.345419 2 C px
24 2.044445 1 C dxx 53 2.044444 2 C dxx
27 1.824048 1 C dyy 56 1.824043 2 C dyy
Vector 62 Occ=0.000000D+00 E= 1.368320D+00
MO Center= 3.5D-08, -1.7D-07, 5.4D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.540848 1 C s 39 -8.540847 2 C s
11 4.862879 1 C px 40 4.862879 2 C px
25 1.910181 1 C dxy 54 -1.910179 2 C dxy
24 1.715354 1 C dxx 53 -1.715355 2 C dxx
12 1.651452 1 C py 41 1.651452 2 C py
Vector 63 Occ=0.000000D+00 E= 1.425845D+00
MO Center= 3.2D-06, -1.0D-05, 7.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.774269 1 C dyz 57 1.774315 2 C dyz
26 1.745638 1 C dxz 55 -1.745667 2 C dxz
81 -1.169565 5 H s 91 1.169724 6 H s
13 -1.114962 1 C pz 42 -1.114957 2 C pz
71 1.079629 4 H s 101 -1.079425 7 H s
Vector 64 Occ=0.000000D+00 E= 1.425973D+00
MO Center= -2.9D-06, 9.7D-06, -6.9D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.332423 1 C dyy 56 -1.332450 2 C dyy
61 1.299792 3 H s 111 -1.299767 8 H s
29 -1.118991 1 C dzz 58 1.119010 2 C dzz
12 -1.059245 1 C py 41 -1.059244 2 C py
78 0.765729 4 H pz 108 0.765817 7 H pz
Vector 65 Occ=0.000000D+00 E= 1.469184D+00
MO Center= -2.0D-06, 7.8D-06, -7.8D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.333461 1 C dyy 56 1.333467 2 C dyy
60 -1.331534 3 H s 110 -1.331472 8 H s
66 -1.213764 3 H px 116 1.213741 8 H px
8 1.048960 1 C py 29 -1.046952 1 C dzz
37 -1.048935 2 C py 58 -1.046937 2 C dzz
Vector 66 Occ=0.000000D+00 E= 1.469229D+00
MO Center= 1.9D-06, -7.0D-06, 7.8D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.902016 1 C dxz 55 1.902034 2 C dxz
28 -1.565709 1 C dyz 57 -1.565686 2 C dyz
80 1.179341 5 H s 90 1.180016 6 H s
70 -1.123547 4 H s 100 -1.122762 7 H s
9 1.107350 1 C pz 38 -1.107324 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.502876D+00
MO Center= -4.0D-06, 1.1D-05, 8.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.911258 1 C dyz 57 -3.911237 2 C dyz
80 -3.729796 5 H s 90 3.729902 6 H s
13 -2.758161 1 C pz 42 -2.757938 2 C pz
70 2.702122 4 H s 100 -2.701730 7 H s
9 -1.612353 1 C pz 38 -1.612196 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.502922D+00
MO Center= 4.2D-06, -1.2D-05, 1.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.713185 3 H s 110 -3.713007 8 H s
70 -2.745878 4 H s 100 2.746328 7 H s
12 -2.611684 1 C py 41 -2.611470 2 C py
25 2.227797 1 C dxy 54 -2.227848 2 C dxy
29 1.830190 1 C dzz 58 -1.830213 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.508468D+00
MO Center= -1.1D-07, 7.7D-07, -2.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.665840 1 C s 39 6.665843 2 C s
6 -3.037015 1 C s 35 -3.037017 2 C s
29 -2.748206 1 C dzz 58 -2.748205 2 C dzz
27 -2.723010 1 C dyy 56 -2.723012 2 C dyy
14 -2.677327 1 C s 43 -2.677327 2 C s
Vector 70 Occ=0.000000D+00 E= 1.537779D+00
MO Center= 1.4D-07, -3.7D-07, -1.4D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.154662 1 C s 39 -16.154663 2 C s
6 -6.577112 1 C s 35 6.577112 2 C s
24 -5.066572 1 C dxx 53 5.066571 2 C dxx
27 -5.025463 1 C dyy 29 -5.017608 1 C dzz
56 5.025463 2 C dyy 58 5.017609 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.613694D+00
MO Center= -1.9D-07, 7.4D-08, -1.3D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.249713 1 C dxz 55 4.249721 2 C dxz
70 2.008598 4 H s 100 2.008825 7 H s
80 -1.947372 5 H s 90 -1.947132 6 H s
28 1.634117 1 C dyz 57 1.634116 2 C dyz
13 -1.620598 1 C pz 42 1.620603 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.613726D+00
MO Center= 2.4D-07, -2.9D-07, 2.1D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.664254 1 C dxy 54 3.664261 2 C dxy
60 2.283692 3 H s 110 2.283689 8 H s
67 -1.577544 3 H py 117 1.577544 8 H py
12 -1.533804 1 C py 41 1.533807 2 C py
61 1.402324 3 H s 111 1.402327 8 H s
Vector 73 Occ=0.000000D+00 E= 1.617277D+00
MO Center= -1.2D-07, 2.0D-07, 9.7D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.451232 1 C s 43 -11.451231 2 C s
6 6.431726 1 C s 35 -6.431726 2 C s
10 -5.867557 1 C s 39 5.867556 2 C s
29 3.678830 1 C dzz 58 -3.678831 2 C dzz
27 3.586324 1 C dyy 56 -3.586325 2 C dyy
Vector 74 Occ=0.000000D+00 E= 1.677305D+00
MO Center= 1.5D-08, -1.3D-07, -1.4D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.045992 1 C s 39 6.045992 2 C s
14 3.867960 1 C s 43 3.867959 2 C s
61 -2.439423 3 H s 71 -2.440456 4 H s
81 -2.440810 5 H s 91 -2.440809 6 H s
101 -2.440456 7 H s 111 -2.439424 8 H s
Vector 75 Occ=0.000000D+00 E= 2.534286D+00
MO Center= -2.4D-06, 7.4D-06, -4.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.511291 3 H s 110 2.511247 8 H s
12 -1.510806 1 C py 41 1.510780 2 C py
70 -1.461386 4 H s 100 -1.461747 7 H s
80 -1.049116 5 H s 90 -1.048714 6 H s
59 -0.843827 3 H s 109 -0.843808 8 H s
Vector 76 Occ=0.000000D+00 E= 2.534389D+00
MO Center= 2.6D-06, -8.2D-06, 4.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.293615 5 H s 90 2.293801 6 H s
70 -2.055613 4 H s 100 -2.055356 7 H s
13 1.595320 1 C pz 42 -1.595293 2 C pz
17 -0.796339 1 C pz 46 0.796321 2 C pz
79 -0.770697 5 H s 89 -0.770779 6 H s
Vector 77 Occ=0.000000D+00 E= 2.808640D+00
MO Center= -6.5D-06, 1.9D-05, -5.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.420633 3 H s 110 -2.420534 8 H s
70 -1.552746 4 H s 100 1.553184 7 H s
12 -1.148107 1 C py 41 -1.147999 2 C py
59 -0.973365 3 H s 109 0.973326 8 H s
80 -0.860448 5 H s 90 0.859938 6 H s
Vector 78 Occ=0.000000D+00 E= 2.808725D+00
MO Center= 5.7D-06, -1.7D-05, 5.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.292362 5 H s 90 -2.292561 6 H s
70 -1.896089 4 H s 100 1.895733 7 H s
13 1.212171 1 C pz 42 1.212056 2 C pz
79 -0.922460 5 H s 89 0.922537 6 H s
9 0.840283 1 C pz 38 0.840234 2 C pz
Vector 79 Occ=0.000000D+00 E= 2.874449D+00
MO Center= -2.5D-06, -1.0D-06, -2.6D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.358235 1 C s 43 -6.358230 2 C s
60 3.224577 3 H s 70 3.226855 4 H s
80 3.228554 5 H s 90 -3.228547 6 H s
100 -3.226850 7 H s 110 -3.224571 8 H s
6 -3.148069 1 C s 35 3.148067 2 C s
Vector 80 Occ=0.000000D+00 E= 2.877628D+00
MO Center= 3.6D-06, -2.3D-06, -7.0D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.258155 1 C s 39 2.258160 2 C s
60 -1.796691 3 H s 70 -1.796801 4 H s
80 -1.796746 5 H s 90 -1.796747 6 H s
100 -1.796807 7 H s 110 -1.796716 8 H s
14 -1.419916 1 C s 43 -1.419937 2 C s
Vector 81 Occ=0.000000D+00 E= 3.040077D+00
MO Center= 9.4D-08, -1.8D-07, 6.8D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.071389 1 C s 39 -1.071389 2 C s
7 0.980031 1 C px 36 -0.980031 2 C px
60 0.952140 3 H s 70 0.952442 4 H s
80 0.951983 5 H s 90 0.951982 6 H s
100 0.952443 7 H s 110 0.952140 8 H s
Vector 82 Occ=0.000000D+00 E= 3.233062D+00
MO Center= 2.8D-06, 6.8D-06, -8.4D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.759118 3 H s 110 1.758995 8 H s
70 -1.396563 4 H s 100 -1.396836 7 H s
12 -1.122512 1 C py 41 1.122406 2 C py
25 0.919680 1 C dxy 54 0.919608 2 C dxy
19 -0.608334 1 C dxy 48 -0.608303 2 C dxy
Vector 83 Occ=0.000000D+00 E= 3.233123D+00
MO Center= 4.6D-07, -7.7D-06, 8.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.822188 5 H s 90 1.822266 6 H s
70 -1.224935 4 H s 100 -1.224621 7 H s
13 1.184844 1 C pz 42 -1.184723 2 C pz
28 -1.054724 1 C dyz 57 -1.054698 2 C dyz
22 0.731004 1 C dyz 51 0.731006 2 C dyz
Vector 84 Occ=0.000000D+00 E= 3.256227D+00
MO Center= -8.4D-06, 9.0D-06, -1.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.318343 1 C dxy 54 -1.318260 2 C dxy
60 1.264900 3 H s 110 -1.264843 8 H s
70 -0.938956 4 H s 100 0.939064 7 H s
19 -0.876180 1 C dxy 48 0.876134 2 C dxy
12 -0.676687 1 C py 41 -0.676660 2 C py
Vector 85 Occ=0.000000D+00 E= 3.256271D+00
MO Center= 5.3D-06, -8.3D-06, 1.6D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.433513 1 C dyz 57 -1.433510 2 C dyz
80 -1.272154 5 H s 90 1.272198 6 H s
70 0.918721 4 H s 100 -0.918616 7 H s
26 0.821001 1 C dxz 55 -0.820895 2 C dxz
22 -0.800764 1 C dyz 51 0.800768 2 C dyz
Vector 86 Occ=0.000000D+00 E= 3.460866D+00
MO Center= -4.9D-07, 1.2D-06, -1.9D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.837139 1 C dyy 56 -0.837484 2 C dyy
28 0.771017 1 C dyz 57 -0.770687 2 C dyz
29 -0.680015 1 C dzz 58 0.680217 2 C dzz
26 -0.631471 1 C dxz 55 0.630459 2 C dxz
21 -0.568129 1 C dyy 50 0.568352 2 C dyy
Vector 87 Occ=0.000000D+00 E= 3.460903D+00
MO Center= 2.1D-06, -5.0D-06, 2.8D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.125635 1 C dyz 57 1.125872 2 C dyz
10 1.057422 1 C s 39 -1.057424 2 C s
26 0.998149 1 C dxz 55 -0.998772 2 C dxz
20 -0.813543 1 C dxz 49 0.813886 2 C dxz
11 0.689100 1 C px 40 0.689324 2 C px
Vector 88 Occ=0.000000D+00 E= 3.460989D+00
MO Center= -6.9D-07, 3.4D-06, -8.0D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.233238 1 C s 39 -5.233238 2 C s
11 3.321990 1 C px 40 3.321937 2 C px
7 1.530685 1 C px 36 1.530665 2 C px
24 1.445737 1 C dxx 53 -1.445684 2 C dxx
25 1.338190 1 C dxy 54 -1.338302 2 C dxy
Vector 89 Occ=0.000000D+00 E= 3.562136D+00
MO Center= -2.9D-06, 8.7D-06, -9.8D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605849 1 C py 41 -1.605538 2 C py
25 1.113249 1 C dxy 54 1.113494 2 C dxy
27 1.059414 1 C dyy 56 1.059583 2 C dyy
60 -0.814821 3 H s 110 -0.814316 8 H s
26 -0.800533 1 C dxz 55 -0.799528 2 C dxz
Vector 90 Occ=0.000000D+00 E= 3.562186D+00
MO Center= 2.6D-06, -8.8D-06, 9.8D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.096714 1 C dxz 55 2.097093 2 C dxz
13 1.694517 1 C pz 42 -1.694193 2 C pz
20 -1.158945 1 C dxz 49 -1.159100 2 C dxz
80 0.863178 5 H s 90 0.863391 6 H s
12 0.599864 1 C py 41 -0.600689 2 C py
Vector 91 Occ=0.000000D+00 E= 3.634861D+00
MO Center= 6.6D-06, -1.4D-05, 5.8D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.950217 4 H s 100 1.950662 7 H s
60 -1.781241 3 H s 110 -1.780672 8 H s
8 1.749757 1 C py 37 -1.749168 2 C py
9 -1.235230 1 C pz 38 1.236175 2 C pz
25 -1.202233 1 C dxy 54 -1.201824 2 C dxy
Vector 92 Occ=0.000000D+00 E= 3.634906D+00
MO Center= -5.0D-06, 1.4D-05, -5.6D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.151208 5 H s 90 2.151127 6 H s
9 1.845850 1 C pz 38 -1.845208 2 C pz
60 -1.226293 3 H s 110 -1.227153 8 H s
8 1.165962 1 C py 37 -1.166871 2 C py
28 -1.098047 1 C dyz 57 -1.097541 2 C dyz
Vector 93 Occ=0.000000D+00 E= 3.644374D+00
MO Center= -5.2D-07, 9.0D-07, 9.0D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.586321 1 C s 35 3.586321 2 C s
60 -2.594819 3 H s 70 -2.594780 4 H s
80 -2.599369 5 H s 90 -2.599339 6 H s
100 -2.594782 7 H s 110 -2.594848 8 H s
29 2.195522 1 C dzz 58 2.195512 2 C dzz
Vector 94 Occ=0.000000D+00 E= 3.671130D+00
MO Center= -5.4D-06, 5.0D-06, 3.9D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.088278 3 H s 110 -3.088349 8 H s
8 -2.437247 1 C py 37 -2.437380 2 C py
25 2.061194 1 C dxy 54 -2.061158 2 C dxy
80 -1.826840 5 H s 90 1.826012 6 H s
12 -1.723432 1 C py 41 -1.723604 2 C py
Vector 95 Occ=0.000000D+00 E= 3.671131D+00
MO Center= 4.3D-06, -6.8D-06, -4.0D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.969420 1 C dyz 57 -2.969446 2 C dyz
70 2.837792 4 H s 100 -2.837358 7 H s
9 -2.574384 1 C pz 38 -2.574535 2 C pz
80 -2.510951 5 H s 90 2.511587 6 H s
13 -1.820401 1 C pz 42 -1.820580 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.786194D+00
MO Center= 3.9D-07, -3.6D-07, 2.0D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515307 3 H pz 115 0.515307 8 H pz
84 0.425757 5 H py 94 0.425688 6 H py
74 -0.419097 4 H py 104 -0.419167 7 H py
68 -0.364531 3 H pz 118 -0.364528 8 H pz
87 -0.301120 5 H py 97 -0.301276 6 H py
Vector 97 Occ=0.000000D+00 E= 3.864112D+00
MO Center= -1.7D-07, -3.5D-07, 3.6D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.522449 3 H pz 115 -0.522449 8 H pz
84 0.431552 5 H py 94 -0.431533 6 H py
74 -0.424926 4 H py 104 0.424946 7 H py
68 -0.394958 3 H pz 118 0.394960 8 H pz
87 -0.326369 5 H py 97 0.326292 6 H py
Vector 98 Occ=0.000000D+00 E= 3.982372D+00
MO Center= 5.3D-06, -1.6D-05, -6.9D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.644907 1 C s 43 -6.644907 2 C s
11 -2.012037 1 C px 40 -2.012046 2 C px
10 -1.640965 1 C s 39 1.640965 2 C s
15 1.497137 1 C px 44 1.497137 2 C px
7 -1.443552 1 C px 36 -1.443571 2 C px
Vector 99 Occ=0.000000D+00 E= 3.987353D+00
MO Center= -2.9D-05, 8.6D-05, -1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.979861 3 H s 110 -0.980023 8 H s
8 0.896894 1 C py 37 -0.896973 2 C py
70 0.751482 4 H s 100 0.751061 7 H s
67 0.647631 3 H py 117 -0.647590 8 H py
25 -0.537128 1 C dxy 54 -0.537154 2 C dxy
Vector 100 Occ=0.000000D+00 E= 3.987438D+00
MO Center= 2.4D-05, -7.1D-05, 1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.000005 5 H s 90 0.999865 6 H s
9 0.946789 1 C pz 38 -0.946842 2 C pz
70 -0.697719 4 H s 100 -0.698199 7 H s
83 0.570006 5 H px 93 -0.570100 6 H px
88 0.557554 5 H pz 98 -0.557492 6 H pz
Vector 101 Occ=0.000000D+00 E= 4.043810D+00
MO Center= -1.6D-05, 4.9D-05, -1.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.660132 3 H px 116 -0.660141 8 H px
12 0.602586 1 C py 41 0.602619 2 C py
63 0.556526 3 H px 113 0.556493 8 H px
60 -0.465003 3 H s 110 0.465105 8 H s
76 0.448493 4 H px 106 0.448549 7 H px
Vector 102 Occ=0.000000D+00 E= 4.043893D+00
MO Center= 1.6D-05, -4.9D-05, 1.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.656149 1 C dxz 49 0.656135 2 C dxz
13 0.636146 1 C pz 42 0.636183 2 C pz
86 0.627502 5 H px 96 0.627546 6 H px
83 -0.608470 5 H px 93 -0.608585 6 H px
26 0.586570 1 C dxz 55 -0.586575 2 C dxz
Vector 103 Occ=0.000000D+00 E= 4.091116D+00
MO Center= -4.8D-07, 3.7D-07, -7.1D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.709676 1 C dyz 57 -0.709677 2 C dyz
65 0.684664 3 H pz 115 0.684663 8 H pz
68 -0.652978 3 H pz 118 -0.652976 8 H pz
13 0.543307 1 C pz 42 0.543304 2 C pz
20 0.463959 1 C dxz 49 -0.463958 2 C dxz
Vector 104 Occ=0.000000D+00 E= 4.091205D+00
MO Center= 4.3D-07, -7.1D-07, 7.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.514514 1 C py 41 0.514511 2 C py
87 -0.509343 5 H py 97 -0.509313 6 H py
77 -0.488935 4 H py 84 0.489095 5 H py
94 0.489077 6 H py 107 -0.488961 7 H py
74 0.459392 4 H py 104 0.459408 7 H py
Vector 105 Occ=0.000000D+00 E= 4.177637D+00
MO Center= -2.0D-07, 1.4D-06, -1.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011898 1 C pz 42 -1.011894 2 C pz
68 -0.706954 3 H pz 118 0.706952 8 H pz
65 0.690943 3 H pz 115 -0.690942 8 H pz
26 -0.616921 1 C dxz 55 -0.616920 2 C dxz
9 -0.468339 1 C pz 38 0.468337 2 C pz
Vector 106 Occ=0.000000D+00 E= 4.177714D+00
MO Center= 2.8D-06, -8.7D-06, 1.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.958213 1 C py 41 -0.958197 2 C py
87 -0.569939 5 H py 97 0.569931 6 H py
77 -0.545099 4 H py 107 0.545091 7 H py
84 0.515294 5 H py 94 -0.515281 6 H py
74 0.482224 4 H py 104 -0.482217 7 H py
Vector 107 Occ=0.000000D+00 E= 4.178722D+00
MO Center= -1.8D-06, 5.8D-06, -3.4D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.897965 1 C s 39 -0.897965 2 C s
7 -0.729097 1 C px 36 -0.729087 2 C px
24 -0.653270 1 C dxx 53 0.653264 2 C dxx
11 0.505699 1 C px 40 0.505680 2 C px
73 0.475663 4 H px 83 0.475949 5 H px
Vector 108 Occ=0.000000D+00 E= 4.287306D+00
MO Center= -3.9D-08, -3.5D-07, 6.5D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.632148 1 C s 43 1.632147 2 C s
11 -1.038060 1 C px 40 1.038060 2 C px
61 -0.867061 3 H s 71 -0.867058 4 H s
81 -0.867040 5 H s 91 -0.867041 6 H s
101 -0.867058 7 H s 111 -0.867061 8 H s
Vector 109 Occ=0.000000D+00 E= 4.333333D+00
MO Center= 3.3D-08, -2.6D-07, -8.1D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.669767 1 C s 43 1.669768 2 C s
10 1.034322 1 C s 39 1.034322 2 C s
60 -0.965539 3 H s 70 -0.965550 4 H s
80 -0.965666 5 H s 90 -0.965665 6 H s
100 -0.965550 7 H s 110 -0.965540 8 H s
Vector 110 Occ=0.000000D+00 E= 4.803577D+00
MO Center= 1.7D-07, -4.4D-07, 1.2D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.527557 1 C s 43 -2.527557 2 C s
7 1.551411 1 C px 36 1.551411 2 C px
24 1.179051 1 C dxx 53 -1.179050 2 C dxx
6 1.082765 1 C s 35 -1.082765 2 C s
27 0.703166 1 C dyy 56 -0.703166 2 C dyy
Vector 111 Occ=0.000000D+00 E= 5.000347D+00
MO Center= 2.9D-05, -8.9D-05, 1.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.061862 1 C py 37 1.061936 2 C py
60 -1.016525 3 H s 110 1.016584 8 H s
19 -0.777618 1 C dxy 48 0.777734 2 C dxy
70 0.757650 4 H s 100 -0.757499 7 H s
64 0.562080 3 H py 114 0.562158 8 H py
Vector 112 Occ=0.000000D+00 E= 5.000464D+00
MO Center= -2.9D-05, 8.7D-05, -1.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.120802 1 C pz 38 1.120879 2 C pz
80 1.024239 5 H s 90 -1.024187 6 H s
22 -0.987386 1 C dyz 51 0.987601 2 C dyz
70 -0.736406 4 H s 100 0.736560 7 H s
85 0.598467 5 H pz 95 0.598349 6 H pz
Vector 113 Occ=0.000000D+00 E= 5.056028D+00
MO Center= 3.5D-05, -1.1D-04, 1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.903307 1 C py 37 -0.903465 2 C py
19 -0.817575 1 C dxy 48 -0.817700 2 C dxy
60 -0.505211 3 H s 64 0.506519 3 H py
110 -0.505412 8 H s 114 -0.506613 8 H py
63 -0.493209 3 H px 113 0.493294 8 H px
Vector 114 Occ=0.000000D+00 E= 5.056159D+00
MO Center= -3.5D-05, 1.1D-04, -1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.991084 1 C dyz 51 -0.991311 2 C dyz
9 0.953496 1 C pz 38 -0.953665 2 C pz
85 0.576971 5 H pz 95 -0.576870 6 H pz
80 0.523770 5 H s 90 0.523649 6 H s
26 0.478836 1 C dxz 55 0.478814 2 C dxz
Vector 115 Occ=0.000000D+00 E= 8.801761D+00
MO Center= 8.3D-06, 2.7D-06, 1.2D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.038979 1 C s 35 5.039027 2 C s
10 4.726701 1 C s 39 4.726770 2 C s
18 -2.332173 1 C dxx 47 -2.332198 2 C dxx
21 -2.294087 1 C dyy 23 -2.289131 1 C dzz
50 -2.294113 2 C dyy 52 -2.289157 2 C dzz
Vector 116 Occ=0.000000D+00 E= 8.819817D+00
MO Center= -8.2D-06, -2.9D-06, 2.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.197450 1 C s 39 -6.197397 2 C s
6 4.316243 1 C s 35 -4.316186 2 C s
21 -2.272255 1 C dyy 23 -2.281023 1 C dzz
50 2.272229 2 C dyy 52 2.280998 2 C dzz
18 -2.204954 1 C dxx 47 2.204928 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.472931D+01
MO Center= -1.5D-07, -1.4D-07, 7.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509188 1 C s 39 5.509187 2 C s
6 4.488098 1 C s 35 4.488097 2 C s
2 -3.163819 1 C s 31 -3.163818 2 C s
18 -1.954491 1 C dxx 47 -1.954491 2 C dxx
21 -1.902918 1 C dyy 23 -1.896198 1 C dzz
Vector 118 Occ=0.000000D+00 E= 3.500179D+01
MO Center= 2.3D-07, -2.6D-08, 7.0D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348429 1 C s 39 -7.348430 2 C s
6 3.485850 1 C s 35 -3.485851 2 C s
2 -3.179344 1 C s 31 3.179345 2 C s
29 -2.236623 1 C dzz 58 2.236623 2 C dzz
27 -2.221979 1 C dyy 56 2.221979 2 C dyy
center of mass
--------------
x = 0.00000009 y = -0.00000022 z = 0.00000014
moments of inertia (a.u.)
------------------
29.271104385103 -20.576577715434 -0.322329769907
-20.576577715434 82.888637309442 -0.109540258827
-0.322329769907 -0.109540258827 89.872970597452
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.000000 -0.000001 -0.000001 0.000002
1 0 1 0 0.000000 0.000002 0.000002 -0.000005
1 0 0 1 -0.000001 -0.000002 -0.000002 0.000002
2 2 0 0 -11.576837 -30.386398 -30.386398 49.195959
2 1 1 0 -0.166602 -6.558180 -6.558180 12.949757
2 1 0 1 -0.002208 -0.102481 -0.102481 0.202755
2 0 2 0 -11.128876 -13.290273 -13.290273 15.451670
2 0 1 1 -0.000519 -0.034729 -0.034729 0.068940
2 0 0 2 -11.070621 -11.063432 -11.063432 11.056242
Task times cpu: 37.4s wall: 37.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-122922.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.21825014716572474
Task times cpu: 1.3s wall: 1.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-122922.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 6.5107368209444197E-002
Task times cpu: 1.2s wall: 1.3s
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: 5654 5654 9.31e+06 6.68e+04 7.38e+05 0 0 2.14e+05
number of processes/call 1.00e+00 1.05e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 3.11e+10 3.35e+08 1.56e+09 0.00e+00 0.00e+00 1.71e+06
bytes remote: 1.94e+07 4.42e+06 2.47e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4010112 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 55
current total bytes 0 0
maximum total bytes 240360 33543816
maximum total K-bytes 241 33544
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
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, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. 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, L. Jensen, 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: 1656.3s wall: 1671.0s
# MYMACHINENAME: Eric Bylaska - we19993.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.