Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80659 datafilename=mo_orbital_nwchemarrows-2025-4-21-18-48-188408.out-653253-2025-4-23-12:37:11
argument 1 = /dtemp/bylaska/SNWC/tntjob_10446/dft-H1S1C1O3Cl3-15701-2014-11-22-11:52.nw
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = g362
program = /dtemp/bylaska/bin/nwchem
date = Sat Nov 22 11:53:17 2014
compiled = Sat_Oct_18_12:03:59_2014
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 26345
ga revision = 10508
input = /dtemp/bylaska/SNWC/tntjob_10446/dft-H1S1C1O3Cl3-15701-2014-11-22-11:52.nw
prefix = dft-b3lyp-H1S1C1O3Cl3-10446.
data base = /dtemp/bylaska/SNWC/tntjob_10446/dft-b3lyp-H1S1C1O3Cl3-10446.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 45875194 doubles = 350.0 Mbytes
stack = 45875199 doubles = 350.0 Mbytes
global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack)
total = 183500793 doubles = 1400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_10446
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
-----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.36233490 -0.55067837 -0.90514969
2 S 16.0000 -1.66164490 -0.50747837 0.41449031
3 O 8.0000 -2.05022490 -1.89341837 1.11149031
4 O 8.0000 -0.12018490 -0.84882837 0.14715031
5 C 6.0000 0.75213510 0.25237163 -0.08577969
6 Cl 17.0000 0.41024510 1.08653163 -1.62533969
7 Cl 17.0000 0.76354510 1.41566163 1.27484031
8 Cl 17.0000 2.41697510 -0.42749837 -0.20573969
9 H 1.0000 -2.70754490 -2.32098837 0.51097031
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 793.8879319800
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 1.49475
2 Stretch 2 3 1.59926
3 Stretch 2 4 1.60128
4 Stretch 3 9 0.98768
5 Stretch 4 5 1.42402
6 Stretch 5 6 1.78408
7 Stretch 5 7 1.79016
8 Stretch 5 8 1.80231
9 Bend 1 2 3 104.23056
10 Bend 1 2 4 107.31947
11 Bend 2 3 9 105.77601
12 Bend 2 4 5 116.88188
13 Bend 3 2 4 97.00306
14 Bend 4 5 6 112.66396
15 Bend 4 5 7 112.46335
16 Bend 4 5 8 106.56079
17 Bend 6 5 7 110.68778
18 Bend 6 5 8 107.21470
19 Bend 7 5 8 106.84778
20 Torsion 1 2 3 9 -5.75465
21 Torsion 1 2 4 5 92.05200
22 Torsion 2 4 5 6 -67.55077
23 Torsion 2 4 5 7 58.38807
24 Torsion 2 4 5 8 175.14142
25 Torsion 3 2 4 5 -160.62604
26 Torsion 4 2 3 9 -115.66715
XYZ format geometry
-------------------
9
geometry
O -2.36233490 -0.55067837 -0.90514969
S -1.66164490 -0.50747837 0.41449031
O -2.05022490 -1.89341837 1.11149031
O -0.12018490 -0.84882837 0.14715031
C 0.75213510 0.25237163 -0.08577969
Cl 0.41024510 1.08653163 -1.62533969
Cl 0.76354510 1.41566163 1.27484031
Cl 2.41697510 -0.42749837 -0.20573969
H -2.70754490 -2.32098837 0.51097031
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 O | 2.82467 | 1.49475
3 O | 2 S | 3.02216 | 1.59926
4 O | 2 S | 3.02598 | 1.60128
5 C | 4 O | 2.69101 | 1.42402
6 Cl | 5 C | 3.37143 | 1.78408
7 Cl | 5 C | 3.38291 | 1.79016
8 Cl | 5 C | 3.40586 | 1.80231
9 H | 3 O | 1.86644 | 0.98768
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 S | 3 O | 104.23
1 O | 2 S | 4 O | 107.32
3 O | 2 S | 4 O | 97.00
2 S | 3 O | 9 H | 105.78
2 S | 4 O | 5 C | 116.88
4 O | 5 C | 6 Cl | 112.66
4 O | 5 C | 7 Cl | 112.46
4 O | 5 C | 8 Cl | 106.56
6 Cl | 5 C | 7 Cl | 110.69
6 Cl | 5 C | 8 Cl | 107.21
7 Cl | 5 C | 8 Cl | 106.85
------------------------------------------------------------------------------
number of included internuclear angles: 11
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
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
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 O 8.0000 -2.36233490 -0.55067837 -0.90514969
2 S 16.0000 -1.66164490 -0.50747837 0.41449031
3 O 8.0000 -2.05022490 -1.89341837 1.11149031
4 O 8.0000 -0.12018490 -0.84882837 0.14715031
5 C 6.0000 0.75213510 0.25237163 -0.08577969
6 Cl 17.0000 0.41024510 1.08653163 -1.62533969
7 Cl 17.0000 0.76354510 1.41566163 1.27484031
8 Cl 17.0000 2.41697510 -0.42749837 -0.20573969
9 H 1.0000 -2.70754490 -2.32098837 0.51097031
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 793.8879319800
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Basis "ao basis" -> "ao basis" (cartesian)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 P 8.07994000E-01 1.000000
10 P 2.77460000E-01 1.000000
11 P 7.71410000E-02 1.000000
12 S 4.05000000E-02 1.000000
13 P 4.05000000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
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
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-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" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: -2038.41668741
Non-variational initial energy
------------------------------
Total energy = -2040.970996
1-e energy = -4399.713794
2-e energy = 1564.854867
HOMO = -0.303746
LUMO = -0.005612
Time after variat. SCF: 5.0
Time prior to 1st pass: 5.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2042.8968844109 -2.84D+03 1.28D-02 5.82D+00 6.0
d= 0,ls=0.0,diis 2 -2041.2631210473 1.63D+00 1.11D-02 2.03D+01 6.9
d= 0,ls=0.0,diis 3 -2043.1852268648 -1.92D+00 4.07D-03 1.19D+00 7.8
d= 0,ls=0.0,diis 4 -2043.2290863013 -4.39D-02 2.17D-03 7.74D-01 8.8
d= 0,ls=0.0,diis 5 -2043.2953302485 -6.62D-02 8.20D-04 3.17D-02 9.8
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.2981755198 -2.85D-03 2.90D-04 4.86D-03 10.8
d= 0,ls=0.0,diis 7 -2043.2985776438 -4.02D-04 2.20D-04 5.70D-04 11.8
d= 0,ls=0.0,diis 8 -2043.2984198118 1.58D-04 1.03D-04 2.20D-03 12.9
d= 0,ls=0.0,diis 9 -2043.2986304627 -2.11D-04 1.35D-05 2.00D-05 13.9
d= 0,ls=0.0,diis 10 -2043.2986320882 -1.63D-06 4.21D-06 2.54D-06 14.9
d= 0,ls=0.0,diis 11 -2043.2986323163 -2.28D-07 1.41D-06 1.02D-07 16.0
Total DFT energy = -2043.298632316322
One electron energy = -4399.345931500950
Coulomb energy = 1704.212615714734
Exchange-Corr. energy = -142.053248510060
Nuclear repulsion energy = 793.887931979953
Numeric. integr. density = 98.000002609916
Total iterative time = 11.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.075556D+00
MO Center= -1.7D+00, -5.1D-01, 4.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.506733 2 S pz 40 0.492312 2 S py
38 0.271442 2 S pz 37 0.263691 2 S py
Vector 25 Occ=2.000000D+00 E=-1.186726D+00
MO Center= -9.5D-01, -8.6D-01, 2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.375502 4 O s 34 0.306222 2 S s
105 0.227608 4 O s 72 0.225990 3 O s
33 -0.173107 2 S s
Vector 26 Occ=2.000000D+00 E=-1.112340D+00
MO Center= -1.3D+00, -1.2D+00, 5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.386056 3 O s 101 -0.318149 4 O s
76 0.230649 3 O s 105 -0.174524 4 O s
130 -0.160853 5 C s
Vector 27 Occ=2.000000D+00 E=-1.034530D+00
MO Center= -2.1D+00, -8.1D-01, -2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.443118 1 O s 72 -0.276066 3 O s
10 0.267449 1 O s 138 0.182908 5 C s
34 0.160248 2 S s 76 -0.158905 3 O s
Vector 28 Occ=2.000000D+00 E=-9.504829D-01
MO Center= 8.1D-01, 4.2D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.314110 5 C s 195 0.313402 7 Cl s
158 0.308192 6 Cl s 232 0.294776 8 Cl s
194 -0.176777 7 Cl s 101 -0.172630 4 O s
157 -0.173466 6 Cl s 231 -0.167745 8 Cl s
Vector 29 Occ=2.000000D+00 E=-8.671657D-01
MO Center= 6.7D-01, 1.1D+00, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.545955 7 Cl s 158 -0.437032 6 Cl s
194 -0.303149 7 Cl s 157 0.242623 6 Cl s
196 0.206530 7 Cl s 193 -0.167345 7 Cl s
159 -0.164179 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.606802D-01
MO Center= 1.5D+00, 1.6D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.564817 8 Cl s 158 -0.380199 6 Cl s
231 -0.311365 8 Cl s 157 0.210306 6 Cl s
233 0.201520 8 Cl s 195 -0.197508 7 Cl s
230 -0.172003 8 Cl s
Vector 31 Occ=2.000000D+00 E=-7.610955D-01
MO Center= -6.3D-01, -7.3D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.391542 2 S s 232 0.223646 8 Cl s
33 -0.192417 2 S s 102 -0.192613 4 O px
130 -0.186071 5 C s 6 -0.176881 1 O s
Vector 32 Occ=2.000000D+00 E=-6.506987D-01
MO Center= -5.8D-01, -5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.338570 5 C s 34 0.261550 2 S s
195 -0.192413 7 Cl s 232 -0.175921 8 Cl s
74 0.171334 3 O py 158 -0.167686 6 Cl s
101 -0.157634 4 O s
Vector 33 Occ=2.000000D+00 E=-5.922843D-01
MO Center= -5.6D-01, -3.9D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.350455 5 C s 130 -0.193521 5 C s
102 0.173187 4 O px 158 0.165216 6 Cl s
74 0.162013 3 O py
Vector 34 Occ=2.000000D+00 E=-5.624109D-01
MO Center= -1.7D-01, -2.9D-01, 2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.295498 5 C s 34 0.199460 2 S s
46 0.180817 2 S py 103 0.177254 4 O py
130 -0.168818 5 C s 35 0.158815 2 S s
10 -0.156465 1 O s 131 -0.152634 5 C px
Vector 35 Occ=2.000000D+00 E=-5.397633D-01
MO Center= -3.5D-01, -1.5D-01, 7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196136 1 O s 104 0.182018 4 O pz
133 0.181139 5 C pz 108 0.156893 4 O pz
Vector 36 Occ=2.000000D+00 E=-5.240162D-01
MO Center= -4.8D-01, -4.2D-01, 1.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.176960 3 O s
Vector 37 Occ=2.000000D+00 E=-4.903024D-01
MO Center= -4.0D-01, -6.0D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.352696 5 C s 46 0.225132 2 S py
243 -0.213539 8 Cl px 75 0.190416 3 O pz
76 0.154556 3 O s 233 -0.151418 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.560042D-01
MO Center= -1.2D+00, -5.7D-01, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.230635 2 S pz 7 -0.178969 1 O px
73 -0.176887 3 O px 104 0.157043 4 O pz
77 -0.153334 3 O px
Vector 39 Occ=2.000000D+00 E=-4.490229D-01
MO Center= -5.0D-01, -4.9D-01, 4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.225750 5 C s 103 0.208040 4 O py
107 0.198899 4 O py 208 0.164150 7 Cl pz
105 -0.158663 4 O s 45 0.157488 2 S px
Vector 40 Occ=2.000000D+00 E=-4.157099D-01
MO Center= -8.5D-01, -8.7D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.208102 4 O pz 73 0.206200 3 O px
108 0.194189 4 O pz 77 0.189431 3 O px
74 -0.162211 3 O py 78 -0.154026 3 O py
206 -0.152521 7 Cl px 138 0.150797 5 C s
Vector 41 Occ=2.000000D+00 E=-3.841630D-01
MO Center= 4.0D-01, 9.0D-02, -4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286991 6 Cl px 244 0.207403 8 Cl py
160 -0.180087 6 Cl px 172 0.173646 6 Cl px
243 0.168983 8 Cl px
Vector 42 Occ=2.000000D+00 E=-3.760411D-01
MO Center= 7.7D-01, 3.5D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.313730 7 Cl px 245 0.262920 8 Cl pz
197 -0.195941 7 Cl px 209 0.196147 7 Cl px
236 -0.164484 8 Cl pz 248 0.161407 8 Cl pz
207 0.159300 7 Cl py 171 0.152892 6 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.733124D-01
MO Center= 6.6D-01, 1.0D+00, 6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.335315 6 Cl py 207 0.321978 7 Cl py
161 -0.211257 6 Cl py 208 -0.205705 7 Cl pz
198 -0.201219 7 Cl py 210 0.197113 7 Cl py
173 0.194727 6 Cl py 167 0.160131 6 Cl py
204 0.152260 7 Cl py
Vector 44 Occ=2.000000D+00 E=-3.617610D-01
MO Center= -6.4D-01, -4.7D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.178683 6 Cl pz 8 0.176775 1 O py
245 -0.170225 8 Cl pz 12 0.167761 1 O py
75 -0.163502 3 O pz 79 -0.160508 3 O pz
108 -0.156659 4 O pz 104 -0.153896 4 O pz
Vector 45 Occ=2.000000D+00 E=-3.406168D-01
MO Center= 1.1D+00, 6.6D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.308240 8 Cl py 206 -0.276155 7 Cl px
208 0.243214 7 Cl pz 170 0.236631 6 Cl py
247 0.202591 8 Cl py 209 -0.190785 7 Cl px
235 -0.189977 8 Cl py 197 0.170152 7 Cl px
211 0.156862 7 Cl pz 138 -0.153104 5 C s
Vector 46 Occ=2.000000D+00 E=-3.402996D-01
MO Center= -1.1D+00, -5.5D-01, -3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274395 1 O px 11 0.261273 1 O px
3 0.188981 1 O px 108 0.164188 4 O pz
104 0.158289 4 O pz 244 0.158398 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.353885D-01
MO Center= 3.8D-01, 4.5D-01, -5.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.329572 6 Cl px 244 -0.277947 8 Cl py
172 0.212874 6 Cl px 160 -0.203123 6 Cl px
247 -0.185400 8 Cl py 170 0.172028 6 Cl py
235 0.170877 8 Cl py 206 0.168665 7 Cl px
166 0.155203 6 Cl px
Vector 48 Occ=2.000000D+00 E=-3.258761D-01
MO Center= 1.2D+00, 4.4D-01, -3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.388100 8 Cl pz 169 0.268840 6 Cl px
248 0.264879 8 Cl pz 236 -0.236849 8 Cl pz
170 -0.198136 6 Cl py 206 -0.198234 7 Cl px
172 0.182474 6 Cl px 242 0.180481 8 Cl pz
160 -0.163983 6 Cl px 207 0.155685 7 Cl py
Vector 49 Occ=2.000000D+00 E=-3.030772D-01
MO Center= -1.7D+00, -5.3D-01, -3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.330449 2 S s 8 -0.283090 1 O py
12 -0.276124 1 O py 34 0.213259 2 S s
4 -0.195456 1 O py 47 0.165025 2 S pz
78 -0.152034 3 O py 106 0.152528 4 O px
Vector 50 Occ=0.000000D+00 E=-7.387421D-02
MO Center= 1.0D+00, 5.4D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.296320 5 C s 212 -1.530737 7 Cl s
175 -1.518177 6 Cl s 249 -1.443802 8 Cl s
134 0.736607 5 C s 140 0.548443 5 C py
130 0.523371 5 C s 139 0.473168 5 C px
178 -0.445776 6 Cl pz 215 0.438174 7 Cl pz
Vector 51 Occ=0.000000D+00 E=-4.492626D-02
MO Center= 4.2D-01, 2.3D-01, 3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.692818 5 C s 212 -1.632539 7 Cl s
249 1.297287 8 Cl s 140 1.025500 5 C py
175 -1.017443 6 Cl s 139 -0.992537 5 C px
14 -0.556051 1 O s 215 0.495561 7 Cl pz
250 -0.460686 8 Cl px 50 -0.418504 2 S pz
Vector 52 Occ=0.000000D+00 E=-2.787704D-02
MO Center= -4.4D-01, -5.1D-01, 3.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.234038 6 Cl s 249 -0.904850 8 Cl s
80 0.812209 3 O s 139 0.790362 5 C px
138 -0.621778 5 C s 268 -0.564142 9 H s
141 0.542661 5 C pz 49 0.452781 2 S py
178 0.414536 6 Cl pz 50 -0.402698 2 S pz
Vector 53 Occ=0.000000D+00 E=-2.491433D-02
MO Center= -8.6D-01, -6.7D-02, -6.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.487297 6 Cl s 138 -1.023321 5 C s
141 0.725228 5 C pz 48 -0.594792 2 S px
139 0.567039 5 C px 268 0.500895 9 H s
109 0.497779 4 O s 178 0.491976 6 Cl pz
80 -0.454070 3 O s 249 -0.426642 8 Cl s
Vector 54 Occ=0.000000D+00 E=-1.098095D-02
MO Center= -1.7D+00, -1.3D+00, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 1.079850 9 H s 109 -0.869222 4 O s
48 0.699897 2 S px 175 0.504863 6 Cl s
140 -0.494843 5 C py 138 0.489737 5 C s
267 0.434976 9 H s 50 -0.400625 2 S pz
53 0.375153 2 S py 45 0.366192 2 S px
Vector 55 Occ=0.000000D+00 E= 7.787386D-03
MO Center= -1.4D+00, 5.7D-02, 1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.727950 8 Cl s 212 -1.531866 7 Cl s
139 -1.278998 5 C px 14 1.176561 1 O s
50 0.866209 2 S pz 140 0.858112 5 C py
141 0.670948 5 C pz 268 -0.623237 9 H s
250 -0.577491 8 Cl px 80 -0.552450 3 O s
Vector 56 Occ=0.000000D+00 E= 1.402764D-02
MO Center= 5.2D-01, 6.7D-01, 9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.398403 2 S s 249 -2.367774 8 Cl s
139 2.005502 5 C px 138 1.404409 5 C s
134 -1.256622 5 C s 250 0.962262 8 Cl px
140 -0.868165 5 C py 175 0.735036 6 Cl s
52 0.601552 2 S px 214 0.514233 7 Cl py
Vector 57 Occ=0.000000D+00 E= 3.039616D-02
MO Center= -1.3D-01, 1.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.567502 5 C px 249 -1.236519 8 Cl s
212 -1.099274 7 Cl s 138 0.999326 5 C s
140 0.997590 5 C py 215 0.708476 7 Cl pz
54 0.654149 2 S pz 48 0.571885 2 S px
178 0.511660 6 Cl pz 176 -0.476385 6 Cl px
Vector 58 Occ=0.000000D+00 E= 3.534713D-02
MO Center= 1.1D-01, -4.7D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.222720 5 C px 249 -2.410273 8 Cl s
138 -2.308391 5 C s 51 1.608732 2 S s
52 1.561667 2 S px 109 1.249231 4 O s
212 1.199276 7 Cl s 251 -1.085186 8 Cl py
175 0.964496 6 Cl s 35 -0.856077 2 S s
Vector 59 Occ=0.000000D+00 E= 4.892848D-02
MO Center= 7.4D-01, 4.0D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 2.424287 6 Cl s 138 -1.748973 5 C s
139 -1.366807 5 C px 178 1.339566 6 Cl pz
51 -1.240407 2 S s 140 -1.141421 5 C py
141 0.839206 5 C pz 54 0.772188 2 S pz
80 0.729264 3 O s 249 0.730248 8 Cl s
Vector 60 Occ=0.000000D+00 E= 5.757249D-02
MO Center= 1.2D-01, 4.5D-01, 9.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.851118 5 C s 51 -3.178233 2 S s
212 -2.963248 7 Cl s 268 1.335656 9 H s
175 -1.298354 6 Cl s 214 1.292754 7 Cl py
35 -1.110313 2 S s 215 1.056894 7 Cl pz
109 0.952705 4 O s 139 -0.951775 5 C px
Vector 61 Occ=0.000000D+00 E= 6.151519D-02
MO Center= 6.1D-01, -6.5D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.654507 5 C s 51 -4.577369 2 S s
175 -3.105743 6 Cl s 212 -2.384618 7 Cl s
52 -2.158232 2 S px 139 -1.842345 5 C px
249 -1.695169 8 Cl s 14 1.675354 1 O s
250 1.498522 8 Cl px 109 -1.021346 4 O s
Vector 62 Occ=0.000000D+00 E= 7.437073D-02
MO Center= -1.4D+00, -6.5D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.959449 2 S s 54 -1.636397 2 S pz
268 -1.482452 9 H s 52 -1.463490 2 S px
139 1.201868 5 C px 212 1.151976 7 Cl s
48 0.992763 2 S px 249 -0.899366 8 Cl s
138 -0.829584 5 C s 267 0.830380 9 H s
Vector 63 Occ=0.000000D+00 E= 7.902797D-02
MO Center= 2.9D-01, 5.0D-01, -6.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.979222 5 C s 212 -5.565406 7 Cl s
140 4.336964 5 C py 175 -3.649732 6 Cl s
139 -2.909468 5 C px 249 2.070135 8 Cl s
215 1.962956 7 Cl pz 178 -1.890528 6 Cl pz
35 1.394775 2 S s 53 -1.301343 2 S py
Vector 64 Occ=0.000000D+00 E= 8.937394D-02
MO Center= -3.7D-01, -5.7D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 4.069051 6 Cl s 51 2.721521 2 S s
141 2.705066 5 C pz 138 -2.449350 5 C s
268 -2.058533 9 H s 139 1.635961 5 C px
53 -1.599517 2 S py 249 -1.267125 8 Cl s
267 1.138746 9 H s 178 1.070354 6 Cl pz
Vector 65 Occ=0.000000D+00 E= 9.230228D-02
MO Center= -8.2D-02, -6.2D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.161977 5 C s 51 -4.756124 2 S s
212 -3.343363 7 Cl s 141 1.982600 5 C pz
53 1.861541 2 S py 268 1.627586 9 H s
249 -1.560156 8 Cl s 14 1.105632 1 O s
110 -0.830010 4 O px 139 0.790311 5 C px
Vector 66 Occ=0.000000D+00 E= 9.847827D-02
MO Center= -2.7D-01, 2.9D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.770012 5 C s 175 -6.763253 6 Cl s
249 -4.933808 8 Cl s 141 -3.105302 5 C pz
212 -2.453987 7 Cl s 139 1.761274 5 C px
52 -1.608190 2 S px 178 -1.430292 6 Cl pz
140 1.404183 5 C py 109 -1.289712 4 O s
Vector 67 Occ=0.000000D+00 E= 1.000909D-01
MO Center= 6.8D-01, 5.3D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.069956 5 C s 51 -5.826644 2 S s
212 -4.976910 7 Cl s 139 -4.780646 5 C px
141 3.191256 5 C pz 52 -2.904015 2 S px
249 2.548541 8 Cl s 215 1.732033 7 Cl pz
53 -1.540715 2 S py 214 1.460011 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.081651D-01
MO Center= 6.8D-01, 3.7D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.983853 5 C s 212 -8.029651 7 Cl s
249 -6.704337 8 Cl s 139 6.587961 5 C px
141 4.732704 5 C pz 51 3.835485 2 S s
140 2.267269 5 C py 214 1.758770 7 Cl py
175 1.659439 6 Cl s 215 1.647524 7 Cl pz
Vector 69 Occ=0.000000D+00 E= 1.159109D-01
MO Center= 1.0D+00, 5.1D-02, 8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.263864 5 C s 175 -11.961680 6 Cl s
212 -7.692426 7 Cl s 249 -6.316792 8 Cl s
140 5.016789 5 C py 141 -3.702539 5 C pz
178 -3.134913 6 Cl pz 215 2.657121 7 Cl pz
250 2.519661 8 Cl px 51 1.862116 2 S s
Vector 70 Occ=0.000000D+00 E= 1.202940D-01
MO Center= 2.1D-01, 3.6D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.796267 5 C s 249 -6.563394 8 Cl s
175 -6.447124 6 Cl s 141 -4.850298 5 C pz
139 4.100298 5 C px 177 1.656875 6 Cl py
252 1.657276 8 Cl pz 213 -1.376435 7 Cl px
250 1.295672 8 Cl px 51 1.244661 2 S s
Vector 71 Occ=0.000000D+00 E= 1.212977D-01
MO Center= 7.7D-01, 1.0D+00, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.075183 7 Cl s 141 4.026555 5 C pz
138 2.538212 5 C s 175 2.416866 6 Cl s
214 2.151724 7 Cl py 177 -2.028139 6 Cl py
213 -1.109049 7 Cl px 139 0.851711 5 C px
252 0.797690 8 Cl pz 178 -0.784503 6 Cl pz
Vector 72 Occ=0.000000D+00 E= 1.270710D-01
MO Center= -7.6D-01, -5.4D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.822165 5 C s 249 -6.996141 8 Cl s
212 -6.799621 7 Cl s 141 4.942082 5 C pz
139 2.648961 5 C px 250 1.887741 8 Cl px
214 1.805415 7 Cl py 252 -1.544572 8 Cl pz
268 1.352584 9 H s 109 -1.275848 4 O s
Vector 73 Occ=0.000000D+00 E= 1.346924D-01
MO Center= 4.1D-01, 6.1D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.038008 5 C py 212 -7.996347 7 Cl s
175 -7.157088 6 Cl s 51 6.016004 2 S s
138 5.377317 5 C s 249 3.319636 8 Cl s
52 2.869882 2 S px 178 -2.416303 6 Cl pz
213 2.101361 7 Cl px 139 -2.053521 5 C px
Vector 74 Occ=0.000000D+00 E= 1.459651D-01
MO Center= 7.2D-01, 2.1D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.967112 5 C s 212 -7.001765 7 Cl s
249 5.568203 8 Cl s 175 -5.295487 6 Cl s
139 -3.678440 5 C px 109 -2.249913 4 O s
233 -2.086445 8 Cl s 214 2.043012 7 Cl py
251 1.940583 8 Cl py 250 -1.862170 8 Cl px
Vector 75 Occ=0.000000D+00 E= 1.594456D-01
MO Center= 2.0D-01, 4.1D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 8.435380 5 C px 249 -6.844645 8 Cl s
175 -5.225223 6 Cl s 138 4.528696 5 C s
212 4.506300 7 Cl s 109 2.624977 4 O s
35 -2.471338 2 S s 141 -2.460585 5 C pz
176 -2.339316 6 Cl px 49 2.096088 2 S py
Vector 76 Occ=0.000000D+00 E= 1.707105D-01
MO Center= 2.6D-01, 4.1D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.406119 5 C s 249 -12.364861 8 Cl s
212 -11.122254 7 Cl s 139 10.824917 5 C px
215 2.813027 7 Cl pz 140 2.276491 5 C py
214 1.892970 7 Cl py 176 -1.802324 6 Cl px
159 -1.783039 6 Cl s 251 -1.790982 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.792179D-01
MO Center= -1.8D-01, -7.0D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 45.108423 5 C s 249 -22.688962 8 Cl s
175 -10.748185 6 Cl s 212 -8.401963 7 Cl s
250 6.141910 8 Cl px 139 6.004723 5 C px
51 -5.965504 2 S s 109 -3.699775 4 O s
14 2.652520 1 O s 53 2.375186 2 S py
Vector 78 Occ=0.000000D+00 E= 1.912509D-01
MO Center= -9.4D-01, -2.6D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.201245 5 C s 212 -15.855086 7 Cl s
175 -11.530691 6 Cl s 140 10.722192 5 C py
139 -5.973496 5 C px 249 4.457487 8 Cl s
215 3.880361 7 Cl pz 53 -3.672784 2 S py
51 -3.596993 2 S s 109 -3.123315 4 O s
Vector 79 Occ=0.000000D+00 E= 2.126572D-01
MO Center= -1.4D+00, -1.0D+00, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.052650 5 C s 175 -16.709000 6 Cl s
141 -5.443258 5 C pz 178 -3.800675 6 Cl pz
140 3.679368 5 C py 249 -3.246486 8 Cl s
80 -3.203012 3 O s 212 -3.183985 7 Cl s
83 2.406785 3 O pz 177 2.206388 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.172490D-01
MO Center= -1.3D+00, -1.0D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.383608 5 C s 175 -16.084185 6 Cl s
212 -14.077099 7 Cl s 139 -9.021089 5 C px
51 -5.846029 2 S s 140 5.665011 5 C py
178 -3.888803 6 Cl pz 109 -3.065392 4 O s
215 2.877803 7 Cl pz 35 -2.393914 2 S s
Vector 81 Occ=0.000000D+00 E= 2.318482D-01
MO Center= -1.0D+00, -6.1D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.117827 5 C s 175 -16.209732 6 Cl s
212 -10.724679 7 Cl s 140 9.049203 5 C py
139 -4.571189 5 C px 178 -4.025680 6 Cl pz
109 -3.987064 4 O s 141 -3.479670 5 C pz
35 2.855748 2 S s 51 -2.681637 2 S s
Vector 82 Occ=0.000000D+00 E= 2.433103D-01
MO Center= -1.7D+00, -2.6D-01, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.638104 5 C s 212 -8.786970 7 Cl s
175 -7.857230 6 Cl s 109 -5.260740 4 O s
35 5.027328 2 S s 140 3.901468 5 C py
14 -3.874436 1 O s 139 -3.130528 5 C px
50 -2.181670 2 S pz 111 -1.902586 4 O py
Vector 83 Occ=0.000000D+00 E= 2.545968D-01
MO Center= -9.3D-01, -1.2D+00, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.899733 5 C s 139 -9.924034 5 C px
212 -9.026536 7 Cl s 51 -8.429191 2 S s
249 8.204254 8 Cl s 175 -7.817143 6 Cl s
140 5.282761 5 C py 52 -3.134793 2 S px
14 2.904354 1 O s 50 2.175606 2 S pz
Vector 84 Occ=0.000000D+00 E= 2.620400D-01
MO Center= -1.5D+00, -7.9D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.377301 5 C s 212 -3.699454 7 Cl s
175 -2.899220 6 Cl s 80 -2.501719 3 O s
35 -2.395373 2 S s 139 2.107415 5 C px
140 2.065036 5 C py 48 -1.847658 2 S px
83 1.736893 3 O pz 109 1.722361 4 O s
Vector 85 Occ=0.000000D+00 E= 2.707954D-01
MO Center= -1.5D+00, -7.2D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.487511 5 C s 212 -9.398782 7 Cl s
249 -7.194822 8 Cl s 51 -5.493241 2 S s
110 -2.839587 4 O px 141 2.650147 5 C pz
49 2.381049 2 S py 250 1.928348 8 Cl px
215 1.914996 7 Cl pz 48 -1.803826 2 S px
Vector 86 Occ=0.000000D+00 E= 2.830760D-01
MO Center= -7.6D-01, -4.5D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.081357 5 C s 249 -10.040439 8 Cl s
109 -7.473194 4 O s 140 -4.873426 5 C py
51 -3.831801 2 S s 48 3.658475 2 S px
139 3.149961 5 C px 52 -2.694636 2 S px
212 -2.662044 7 Cl s 250 2.623653 8 Cl px
Vector 87 Occ=0.000000D+00 E= 2.883234D-01
MO Center= -3.3D-01, -1.0D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -8.085554 5 C s 51 7.480190 2 S s
249 5.322957 8 Cl s 141 -4.230283 5 C pz
175 -3.730082 6 Cl s 49 -3.076610 2 S py
140 2.968848 5 C py 110 2.690133 4 O px
80 -2.567580 3 O s 212 2.295575 7 Cl s
Vector 88 Occ=0.000000D+00 E= 3.027779D-01
MO Center= -8.1D-01, -9.7D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.465952 5 C s 212 -14.455813 7 Cl s
175 -13.531469 6 Cl s 140 5.423988 5 C py
139 -5.180421 5 C px 14 -4.535297 1 O s
134 -4.292530 5 C s 80 -3.836442 3 O s
48 -3.448332 2 S px 178 -3.188742 6 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.037946D-01
MO Center= -8.1D-01, -7.5D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 11.170843 6 Cl s 141 10.112171 5 C pz
212 -7.910685 7 Cl s 138 -7.126854 5 C s
51 4.582949 2 S s 48 3.775028 2 S px
139 3.668340 5 C px 14 3.326426 1 O s
112 -3.179054 4 O pz 109 -3.116400 4 O s
Vector 90 Occ=0.000000D+00 E= 3.198304D-01
MO Center= -9.8D-01, -1.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.871125 5 C s 175 -8.046098 6 Cl s
212 -7.977089 7 Cl s 249 -6.085744 8 Cl s
80 4.945361 3 O s 14 -4.445283 1 O s
53 2.994656 2 S py 134 -2.876783 5 C s
48 -2.838782 2 S px 110 -2.621822 4 O px
Vector 91 Occ=0.000000D+00 E= 3.220521D-01
MO Center= -2.7D-01, -1.7D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.777669 5 C s 212 -8.197049 7 Cl s
141 5.384851 5 C pz 109 -4.971859 4 O s
175 -4.901401 6 Cl s 249 -3.087892 8 Cl s
52 -2.410147 2 S px 178 -2.378187 6 Cl pz
80 -2.171948 3 O s 267 2.145358 9 H s
Vector 92 Occ=0.000000D+00 E= 3.306518D-01
MO Center= 1.2D-02, 1.6D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.156988 5 C s 175 -12.194823 6 Cl s
139 -11.140338 5 C px 249 8.783235 8 Cl s
140 8.325173 5 C py 212 -8.246375 7 Cl s
80 -5.153465 3 O s 49 -4.048096 2 S py
178 -3.721129 6 Cl pz 48 -2.747789 2 S px
Vector 93 Occ=0.000000D+00 E= 3.373193D-01
MO Center= 5.4D-01, 1.3D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.430492 8 Cl s 80 -6.225013 3 O s
139 -5.053479 5 C px 138 -4.561772 5 C s
14 3.674818 1 O s 51 -2.875284 2 S s
233 -2.781574 8 Cl s 250 -2.706501 8 Cl px
134 2.283883 5 C s 110 -2.255197 4 O px
Vector 94 Occ=0.000000D+00 E= 3.413575D-01
MO Center= -4.4D-01, 1.8D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.091903 5 C s 212 -14.124568 7 Cl s
175 -9.446480 6 Cl s 139 -8.488177 5 C px
140 6.712650 5 C py 109 -5.788233 4 O s
80 -5.271843 3 O s 215 3.792369 7 Cl pz
249 3.108520 8 Cl s 49 -2.841092 2 S py
Vector 95 Occ=0.000000D+00 E= 3.700409D-01
MO Center= 3.5D-01, -5.1D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.625391 5 C s 109 -7.777333 4 O s
14 7.275235 1 O s 249 -7.180348 8 Cl s
175 -5.820096 6 Cl s 80 4.336369 3 O s
51 -4.173852 2 S s 134 -3.932676 5 C s
48 3.627275 2 S px 267 -3.005844 9 H s
Vector 96 Occ=0.000000D+00 E= 3.770943D-01
MO Center= -7.2D-01, 1.4D-03, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.186807 4 O s 48 3.043622 2 S px
14 2.599834 1 O s 267 -2.374617 9 H s
138 1.954044 5 C s 81 -1.750884 3 O px
196 -1.644173 7 Cl s 50 1.441279 2 S pz
212 -1.441879 7 Cl s 51 1.399270 2 S s
Vector 97 Occ=0.000000D+00 E= 3.896766D-01
MO Center= 1.6D-01, 4.7D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 36.095016 5 C s 175 -12.179854 6 Cl s
212 -10.511389 7 Cl s 249 -9.383802 8 Cl s
134 9.072213 5 C s 109 -7.077540 4 O s
51 -5.139392 2 S s 80 4.477119 3 O s
196 -2.886885 7 Cl s 159 -2.636124 6 Cl s
Vector 98 Occ=0.000000D+00 E= 3.956878D-01
MO Center= -1.6D-01, -8.6D-02, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.508521 5 C s 80 6.965476 3 O s
212 -4.804979 7 Cl s 267 -3.179769 9 H s
175 -3.020439 6 Cl s 249 -2.715672 8 Cl s
109 -2.435892 4 O s 83 -2.232261 3 O pz
110 1.700056 4 O px 111 1.618827 4 O py
Vector 99 Occ=0.000000D+00 E= 4.111337D-01
MO Center= 8.5D-01, 6.8D-01, 2.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.945012 7 Cl s 139 3.521450 5 C px
249 -3.217459 8 Cl s 141 -2.678857 5 C pz
159 2.499916 6 Cl s 137 2.103744 5 C pz
138 -1.835597 5 C s 174 1.567210 6 Cl pz
214 -1.484810 7 Cl py 49 1.451650 2 S py
Vector 100 Occ=0.000000D+00 E= 4.150036D-01
MO Center= 5.8D-01, 5.8D-01, 4.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.210378 5 C s 134 8.085807 5 C s
212 -7.905082 7 Cl s 175 -7.612461 6 Cl s
80 -6.124487 3 O s 109 -5.021469 4 O s
139 -4.127642 5 C px 49 -2.767071 2 S py
140 2.555974 5 C py 196 -2.270883 7 Cl s
Vector 101 Occ=0.000000D+00 E= 4.179942D-01
MO Center= 9.9D-01, 4.2D-01, -7.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.825953 8 Cl s 109 4.178813 4 O s
139 -3.569391 5 C px 80 -3.321345 3 O s
134 -3.301335 5 C s 233 2.909012 8 Cl s
138 -2.613447 5 C s 14 -2.452154 1 O s
48 -2.036112 2 S px 246 -1.486064 8 Cl px
Vector 102 Occ=0.000000D+00 E= 4.273270D-01
MO Center= 8.5D-01, -8.7D-02, -4.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.770026 5 C s 212 -8.679626 7 Cl s
175 -8.344378 6 Cl s 80 -8.111364 3 O s
134 5.484911 5 C s 139 -5.248846 5 C px
140 4.765940 5 C py 110 -3.355790 4 O px
51 -2.861707 2 S s 109 -2.786438 4 O s
Vector 103 Occ=0.000000D+00 E= 4.279843D-01
MO Center= 1.5D+00, 8.7D-02, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.397034 5 C s 80 -4.333584 3 O s
175 -4.116261 6 Cl s 212 -3.441546 7 Cl s
134 2.212438 5 C s 140 1.844025 5 C py
139 -1.659870 5 C px 248 1.656516 8 Cl pz
48 -1.628368 2 S px 35 1.505449 2 S s
Vector 104 Occ=0.000000D+00 E= 4.318639D-01
MO Center= 9.3D-01, 4.2D-01, 2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.404185 5 C s 134 3.102788 5 C s
212 -3.007623 7 Cl s 175 -2.575751 6 Cl s
110 -2.024292 4 O px 139 -1.809600 5 C px
140 1.809685 5 C py 80 -1.781539 3 O s
233 -1.613988 8 Cl s 35 -1.555726 2 S s
Vector 105 Occ=0.000000D+00 E= 4.358495D-01
MO Center= 1.2D+00, 1.5D-01, 6.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.924060 8 Cl s 139 -6.955374 5 C px
138 -3.625063 5 C s 51 -2.613927 2 S s
49 -2.533848 2 S py 134 -1.967490 5 C s
80 -1.717086 3 O s 141 1.685285 5 C pz
140 -1.665955 5 C py 48 -1.650502 2 S px
Vector 106 Occ=0.000000D+00 E= 4.420792D-01
MO Center= 8.5D-01, 7.9D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.617200 5 C s 249 -2.753665 8 Cl s
139 2.711299 5 C px 175 -2.388327 6 Cl s
267 1.744456 9 H s 212 1.597045 7 Cl s
134 1.441460 5 C s 51 -1.190370 2 S s
80 -1.074527 3 O s 48 -1.023132 2 S px
Vector 107 Occ=0.000000D+00 E= 4.553559D-01
MO Center= 4.5D-01, 4.0D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.790864 5 C s 212 -11.021277 7 Cl s
175 -6.839993 6 Cl s 14 5.486709 1 O s
109 -5.289780 4 O s 80 -4.866448 3 O s
140 4.066627 5 C py 50 3.483117 2 S pz
134 3.275976 5 C s 51 -3.114842 2 S s
Vector 108 Occ=0.000000D+00 E= 4.628845D-01
MO Center= 6.6D-01, 1.1D-01, 4.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.957602 5 C s 109 -6.402211 4 O s
14 6.025432 1 O s 175 5.879145 6 Cl s
249 -5.562759 8 Cl s 138 -5.104781 5 C s
140 -4.457648 5 C py 196 3.237160 7 Cl s
159 2.960973 6 Cl s 233 2.891812 8 Cl s
Vector 109 Occ=0.000000D+00 E= 4.709538D-01
MO Center= 6.4D-01, 3.6D-01, -2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.266973 5 C s 249 -6.099112 8 Cl s
35 4.393004 2 S s 109 -3.440434 4 O s
159 -2.862324 6 Cl s 175 2.488893 6 Cl s
110 2.087081 4 O px 51 -1.931009 2 S s
233 1.819412 8 Cl s 267 -1.788259 9 H s
Vector 110 Occ=0.000000D+00 E= 4.751402D-01
MO Center= -7.8D-03, 9.9D-02, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.295126 5 C px 267 -1.675792 9 H s
140 1.455142 5 C py 175 -1.060495 6 Cl s
134 -1.047304 5 C s 109 1.031952 4 O s
14 0.952715 1 O s 53 -0.943776 2 S py
249 -0.851638 8 Cl s 15 0.808614 1 O px
Vector 111 Occ=0.000000D+00 E= 4.837880D-01
MO Center= -5.1D-01, 1.4D-02, 5.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.385758 5 C s 14 7.721849 1 O s
249 -6.225201 8 Cl s 35 -5.846499 2 S s
51 -5.046846 2 S s 109 -4.552824 4 O s
50 4.053670 2 S pz 48 2.507752 2 S px
80 2.457431 3 O s 175 -2.426822 6 Cl s
Vector 112 Occ=0.000000D+00 E= 5.034725D-01
MO Center= 2.2D-01, 5.8D-01, -8.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.944994 5 C s 175 -11.223071 6 Cl s
212 -9.131764 7 Cl s 139 -9.000582 5 C px
51 -8.579205 2 S s 109 -6.224138 4 O s
159 -4.497172 6 Cl s 140 4.440927 5 C py
196 -4.199868 7 Cl s 52 -2.627028 2 S px
center of mass
--------------
x = 0.05954366 y = 0.04148481 z = -0.01011624
moments of inertia (a.u.)
------------------
1412.511737077537 -490.018842108989 119.106724276336
-490.018842108989 2425.736407054091 112.176811178158
119.106724276336 112.176811178158 2483.098944007574
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.053379 -0.026690 -0.026690 0.000000
1 0 1 0 -0.151807 -0.075904 -0.075904 0.000000
1 0 0 1 0.430140 0.215070 0.215070 0.000000
2 2 0 0 -52.556776 -464.398356 -464.398356 876.239937
2 1 1 0 2.947624 -126.337755 -126.337755 255.623134
2 1 0 1 -2.657278 29.556277 29.556277 -61.769831
2 0 2 0 -51.670572 -211.541097 -211.541097 371.411623
2 0 1 1 0.210727 29.343535 29.343535 -58.476343
2 0 0 2 -55.418476 -193.625603 -193.625603 331.832730
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.464166 -1.040631 -1.710485 -0.015439 -0.001261 -0.029107
2 S -3.140054 -0.958995 0.783273 0.070500 -0.032834 0.029523
3 O -3.874363 -3.578042 2.100412 0.007823 0.022185 -0.000961
4 O -0.227117 -1.604053 0.278074 -0.058264 -0.000823 0.011721
5 C 1.421329 0.476913 -0.162100 -0.007124 0.015134 -0.000216
6 Cl 0.775251 2.053247 -3.071447 0.004919 -0.001383 -0.000716
7 Cl 1.442891 2.675213 2.409099 0.005251 -0.002385 -0.001844
8 Cl 4.567421 -0.807855 -0.388792 0.004639 0.005363 -0.001125
9 H -5.116518 -4.386032 0.965594 -0.012305 -0.003997 -0.007274
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.14 | 3.32 |
----------------------------------------
| WALL | 0.31 | 4.81 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -2043.29863232 0.0D+00 0.05339 0.01424 0.00000 0.00000 55.3
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 1.49475 0.03297
2 Stretch 2 3 1.59926 -0.01826
3 Stretch 2 4 1.60128 -0.05339
4 Stretch 3 9 0.98768 0.01434
5 Stretch 4 5 1.42402 0.01828
6 Stretch 5 6 1.78408 -0.00097
7 Stretch 5 7 1.79016 -0.00292
8 Stretch 5 8 1.80231 0.00234
9 Bend 1 2 3 104.23056 -0.00291
10 Bend 1 2 4 107.31947 -0.00062
11 Bend 2 3 9 105.77601 -0.00063
12 Bend 2 4 5 116.88188 -0.00831
13 Bend 3 2 4 97.00306 0.01480
14 Bend 4 5 6 112.66396 0.00213
15 Bend 4 5 7 112.46335 0.00279
16 Bend 4 5 8 106.56079 0.00614
17 Bend 6 5 7 110.68778 0.00016
18 Bend 6 5 8 107.21470 -0.00591
19 Bend 7 5 8 106.84778 -0.00605
20 Torsion 1 2 3 9 -5.75465 -0.00012
21 Torsion 1 2 4 5 92.05200 -0.00232
22 Torsion 2 4 5 6 -67.55077 -0.00214
23 Torsion 2 4 5 7 58.38807 0.00209
24 Torsion 2 4 5 8 175.14142 0.00004
25 Torsion 3 2 4 5 -160.62604 -0.00018
26 Torsion 4 2 3 9 -115.66715 -0.00346
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 22.7
Time prior to 1st pass: 22.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.2894291561 -2.83D+03 2.24D-03 1.05D-01 23.7
d= 0,ls=0.0,diis 2 -2043.3047956481 -1.54D-02 9.82D-04 4.59D-02 24.7
d= 0,ls=0.0,diis 3 -2043.3025217228 2.27D-03 6.12D-04 7.01D-02 25.8
d= 0,ls=0.0,diis 4 -2043.3088440275 -6.32D-03 1.21D-04 1.52D-03 26.8
d= 0,ls=0.0,diis 5 -2043.3089704737 -1.26D-04 3.70D-05 2.19D-04 27.8
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3089883573 -1.79D-05 1.76D-05 8.90D-06 28.8
d= 0,ls=0.0,diis 7 -2043.3089890797 -7.22D-07 1.01D-05 2.28D-06 29.9
d= 0,ls=0.0,diis 8 -2043.3089884183 6.61D-07 6.48D-06 9.31D-06 30.9
Total DFT energy = -2043.308988418320
One electron energy = -4393.472555531929
Coulomb energy = 1701.358519196769
Exchange-Corr. energy = -142.057744829596
Nuclear repulsion energy = 790.862792746437
Numeric. integr. density = 98.000006728836
Total iterative time = 8.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.080997D+00
MO Center= -1.8D+00, -4.3D-01, 4.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.505786 2 S pz 40 0.494055 2 S py
38 0.270948 2 S pz 37 0.264622 2 S py
Vector 25 Occ=2.000000D+00 E=-1.176709D+00
MO Center= -1.2D+00, -8.6D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.319278 2 S s 101 0.318908 4 O s
72 0.254190 3 O s 105 0.200738 4 O s
6 0.196619 1 O s 33 -0.178801 2 S s
76 0.158418 3 O s
Vector 26 Occ=2.000000D+00 E=-1.107208D+00
MO Center= -8.9D-01, -8.9D-01, 3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.367186 4 O s 72 -0.304130 3 O s
105 0.222794 4 O s 130 0.199947 5 C s
76 -0.187927 3 O s 6 -0.151139 1 O s
Vector 27 Occ=2.000000D+00 E=-1.055476D+00
MO Center= -2.2D+00, -9.7D-01, -3.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.411386 1 O s 72 -0.341356 3 O s
10 0.239111 1 O s 76 -0.202651 3 O s
138 0.176611 5 C s
Vector 28 Occ=2.000000D+00 E=-9.385505D-01
MO Center= 7.9D-01, 3.9D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.316970 6 Cl s 195 0.315030 7 Cl s
130 0.299895 5 C s 232 0.293852 8 Cl s
101 -0.193845 4 O s 157 -0.177853 6 Cl s
194 -0.177328 7 Cl s 231 -0.167349 8 Cl s
138 -0.165466 5 C s
Vector 29 Occ=2.000000D+00 E=-8.626281D-01
MO Center= 7.7D-01, 1.0D+00, 3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.572164 7 Cl s 158 -0.367521 6 Cl s
194 -0.317977 7 Cl s 196 0.218865 7 Cl s
157 0.204451 6 Cl s 232 -0.189808 8 Cl s
193 -0.175545 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.601441D-01
MO Center= 1.4D+00, 1.4D-01, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.539651 8 Cl s 158 -0.443876 6 Cl s
231 -0.297634 8 Cl s 157 0.245735 6 Cl s
233 0.193332 8 Cl s 159 -0.164010 6 Cl s
230 -0.164321 8 Cl s
Vector 31 Occ=2.000000D+00 E=-7.579885D-01
MO Center= -8.0D-01, -7.5D-01, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.415647 2 S s 232 0.223264 8 Cl s
33 -0.203318 2 S s 6 -0.185717 1 O s
102 -0.178614 4 O px 130 -0.166846 5 C s
Vector 32 Occ=2.000000D+00 E=-6.458510D-01
MO Center= -4.8D-01, -4.4D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.346764 5 C s 34 0.252016 2 S s
195 -0.189297 7 Cl s 232 -0.187769 8 Cl s
158 -0.167582 6 Cl s 74 0.166170 3 O py
101 -0.156244 4 O s 138 -0.150457 5 C s
Vector 33 Occ=2.000000D+00 E=-5.846524D-01
MO Center= -6.3D-01, -3.5D-01, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.316783 5 C s 130 -0.188119 5 C s
74 0.174411 3 O py 158 0.164022 6 Cl s
102 0.160039 4 O px
Vector 34 Occ=2.000000D+00 E=-5.589618D-01
MO Center= -6.5D-01, -3.2D-01, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.352920 5 C s 34 0.232239 2 S s
10 -0.205836 1 O s 130 -0.174248 5 C s
46 0.173003 2 S py 35 0.164745 2 S s
6 -0.159793 1 O s
Vector 35 Occ=2.000000D+00 E=-5.359246D-01
MO Center= -3.7D-01, -2.4D-01, 8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.182407 1 O s 133 0.160735 5 C pz
Vector 36 Occ=2.000000D+00 E=-5.214818D-01
MO Center= 3.6D-02, -8.5D-02, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.172549 5 C pz 171 -0.165265 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.944528D-01
MO Center= -7.0D-01, -7.3D-01, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.304193 5 C s 46 0.239990 2 S py
75 0.189888 3 O pz 243 -0.183092 8 Cl px
76 0.170338 3 O s
Vector 38 Occ=2.000000D+00 E=-4.544180D-01
MO Center= -1.6D+00, -6.7D-01, 1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.239203 2 S pz 7 -0.209681 1 O px
73 -0.177734 3 O px 76 -0.176724 3 O s
11 -0.165659 1 O px 77 -0.150647 3 O px
Vector 39 Occ=2.000000D+00 E=-4.456262D-01
MO Center= -3.7D-01, -3.4D-01, -9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.206008 4 O py 105 -0.193883 4 O s
107 0.191448 4 O py 45 0.188537 2 S px
101 -0.163434 4 O s 171 -0.155847 6 Cl pz
208 0.152918 7 Cl pz
Vector 40 Occ=2.000000D+00 E=-4.080084D-01
MO Center= -7.0D-01, -7.6D-01, 5.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.218671 3 O px 104 0.212965 4 O pz
77 0.204144 3 O px 108 0.199656 4 O pz
206 -0.171735 7 Cl px 69 0.150179 3 O px
Vector 41 Occ=2.000000D+00 E=-3.858794D-01
MO Center= -3.9D-01, -2.4D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.245168 6 Cl px 75 0.161776 3 O pz
160 -0.154460 6 Cl px 244 0.151189 8 Cl py
Vector 42 Occ=2.000000D+00 E=-3.725425D-01
MO Center= 3.1D-01, 1.6D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.301298 7 Cl px 209 0.190747 7 Cl px
197 -0.188567 7 Cl px 245 0.186089 8 Cl pz
243 0.172672 8 Cl px
Vector 43 Occ=2.000000D+00 E=-3.684140D-01
MO Center= 5.4D-01, 8.9D-01, 7.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.349320 7 Cl py 170 0.314449 6 Cl py
198 -0.219248 7 Cl py 210 0.208363 7 Cl py
161 -0.196717 6 Cl py 173 0.188041 6 Cl py
204 0.165953 7 Cl py
Vector 44 Occ=2.000000D+00 E=-3.619042D-01
MO Center= 3.9D-01, -1.1D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.287911 8 Cl pz 171 0.233940 6 Cl pz
248 0.184179 8 Cl pz 236 -0.179148 8 Cl pz
208 0.167048 7 Cl pz 169 -0.164357 6 Cl px
108 0.154596 4 O pz 104 0.151646 4 O pz
Vector 45 Occ=2.000000D+00 E=-3.500639D-01
MO Center= -1.3D+00, -4.4D-01, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.247773 1 O px 11 0.236790 1 O px
3 0.169812 1 O px 169 0.161416 6 Cl px
Vector 46 Occ=2.000000D+00 E=-3.385213D-01
MO Center= 1.4D+00, 2.9D-01, 2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.401555 8 Cl py 206 -0.319184 7 Cl px
247 0.263977 8 Cl py 235 -0.247683 8 Cl py
209 -0.217752 7 Cl px 138 -0.207428 5 C s
197 0.196413 7 Cl px 241 0.188255 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.343486D-01
MO Center= 6.2D-01, 6.4D-01, -5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.343980 6 Cl px 170 0.239969 6 Cl py
172 0.229512 6 Cl px 160 -0.210637 6 Cl px
207 -0.188162 7 Cl py 245 0.179492 8 Cl pz
108 -0.175803 4 O pz 208 0.174803 7 Cl pz
104 -0.166943 4 O pz 166 0.160031 6 Cl px
Vector 48 Occ=2.000000D+00 E=-3.253876D-01
MO Center= 1.2D+00, 5.0D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.359424 8 Cl pz 170 -0.246643 6 Cl py
248 0.243514 8 Cl pz 236 -0.219180 8 Cl pz
169 0.192988 6 Cl px 206 -0.190389 7 Cl px
207 0.189039 7 Cl py 208 -0.167259 7 Cl pz
173 -0.166162 6 Cl py 242 0.166704 8 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.142737D-01
MO Center= -1.4D+00, -5.0D-01, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.305083 2 S s 8 -0.254898 1 O py
12 -0.248280 1 O py 34 0.200264 2 S s
4 -0.175199 1 O py 106 0.161710 4 O px
47 0.152403 2 S pz
Vector 50 Occ=0.000000D+00 E=-7.262704D-02
MO Center= 8.7D-01, 5.5D-01, -5.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.932273 5 C s 212 -1.395440 7 Cl s
249 -1.373512 8 Cl s 175 -1.360738 6 Cl s
134 0.698570 5 C s 139 0.493768 5 C px
130 0.488748 5 C s 140 0.449414 5 C py
178 -0.411034 6 Cl pz 215 0.406618 7 Cl pz
Vector 51 Occ=0.000000D+00 E=-4.680762D-02
MO Center= -9.0D-01, -4.3D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.896689 8 Cl s 48 -0.763275 2 S px
138 -0.517356 5 C s 80 -0.489627 3 O s
139 -0.467965 5 C px 109 0.446959 4 O s
45 -0.444324 2 S px 49 -0.378281 2 S py
250 -0.364301 8 Cl px 140 0.342511 5 C py
Vector 52 Occ=0.000000D+00 E=-3.771678D-02
MO Center= -5.3D-01, 1.9D-02, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.524427 7 Cl s 138 1.451877 5 C s
249 0.995939 8 Cl s 140 0.904324 5 C py
14 -0.715522 1 O s 139 -0.700435 5 C px
175 -0.675440 6 Cl s 80 0.649253 3 O s
50 -0.640337 2 S pz 49 0.453540 2 S py
Vector 53 Occ=0.000000D+00 E=-2.131384D-02
MO Center= 5.4D-01, 5.0D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 2.262399 6 Cl s 138 -1.485255 5 C s
249 -1.416166 8 Cl s 139 1.194806 5 C px
140 -0.945603 5 C py 141 0.877816 5 C pz
178 0.772789 6 Cl pz 250 0.449500 8 Cl px
177 -0.400876 6 Cl py 137 0.390667 5 C pz
Vector 54 Occ=0.000000D+00 E=-1.202135D-02
MO Center= -2.1D+00, -2.1D+00, 3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 1.346005 9 H s 138 1.094922 5 C s
212 -0.608252 7 Cl s 109 -0.536662 4 O s
267 0.498324 9 H s 51 -0.424870 2 S s
53 0.335460 2 S py 48 0.330953 2 S px
80 -0.331402 3 O s 141 0.315758 5 C pz
Vector 55 Occ=0.000000D+00 E= 4.939873D-03
MO Center= -1.1D+00, 3.3D-01, 8.9D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.785967 8 Cl s 212 1.627217 7 Cl s
139 1.165663 5 C px 14 -1.059223 1 O s
140 -1.008070 5 C py 50 -0.779639 2 S pz
141 -0.734803 5 C pz 138 0.582027 5 C s
250 0.578615 8 Cl px 215 -0.523396 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.421692D-02
MO Center= 4.1D-01, 7.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.390884 8 Cl s 51 2.225851 2 S s
139 1.971772 5 C px 138 1.181617 5 C s
140 -1.115699 5 C py 134 -1.108434 5 C s
175 0.964025 6 Cl s 250 0.901491 8 Cl px
52 0.619563 2 S px 214 0.538542 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.974544D-02
MO Center= -1.8D-01, 5.8D-03, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.041408 7 Cl s 52 0.901095 2 S px
138 -0.884482 5 C s 54 -0.861400 2 S pz
48 -0.630309 2 S px 250 0.601255 8 Cl px
140 -0.595043 5 C py 134 -0.572024 5 C s
215 -0.555365 7 Cl pz 51 0.491599 2 S s
Vector 58 Occ=0.000000D+00 E= 3.993852D-02
MO Center= 8.5D-02, -9.1D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.711845 5 C s 139 -2.928818 5 C px
249 1.791870 8 Cl s 175 -1.722332 6 Cl s
212 -1.378968 7 Cl s 52 -1.254037 2 S px
109 -1.254585 4 O s 51 -1.075424 2 S s
251 1.031237 8 Cl py 178 -0.956661 6 Cl pz
Vector 59 Occ=0.000000D+00 E= 5.095700D-02
MO Center= 5.4D-01, 1.1D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.982804 5 C s 139 -2.460301 5 C px
51 -2.168563 2 S s 212 -1.693972 7 Cl s
52 -1.156015 2 S px 109 -1.009697 4 O s
141 1.002401 5 C pz 250 0.839775 8 Cl px
213 0.834107 7 Cl px 54 0.790305 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.766691D-02
MO Center= 2.5D-03, 5.5D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.821868 2 S s 212 1.827809 7 Cl s
214 -1.179112 7 Cl py 268 -1.135544 9 H s
109 -1.122088 4 O s 52 -1.113691 2 S px
35 0.957104 2 S s 215 -0.856875 7 Cl pz
48 0.840267 2 S px 249 -0.681558 8 Cl s
Vector 61 Occ=0.000000D+00 E= 6.547314D-02
MO Center= 4.6D-01, -6.4D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.111275 5 C s 51 -5.127819 2 S s
175 -3.741696 6 Cl s 212 -3.033826 7 Cl s
139 -2.057771 5 C px 14 2.002024 1 O s
52 -1.488330 2 S px 249 -1.483195 8 Cl s
250 1.293273 8 Cl px 35 -1.118772 2 S s
Vector 62 Occ=0.000000D+00 E= 7.441255D-02
MO Center= -1.4D+00, -6.6D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.255566 2 S s 54 -1.597790 2 S pz
268 -1.493633 9 H s 52 -1.290341 2 S px
139 1.098977 5 C px 48 1.045442 2 S px
249 -0.965152 8 Cl s 80 -0.953963 3 O s
267 0.920441 9 H s 53 -0.914282 2 S py
Vector 63 Occ=0.000000D+00 E= 7.903794D-02
MO Center= 1.6D-02, 4.4D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.373586 5 C s 212 -4.761026 7 Cl s
140 4.658816 5 C py 175 -3.436747 6 Cl s
249 2.698320 8 Cl s 139 -2.548306 5 C px
53 -1.845296 2 S py 178 -1.704479 6 Cl pz
215 1.683541 7 Cl pz 80 -1.035415 3 O s
Vector 64 Occ=0.000000D+00 E= 9.084958D-02
MO Center= -7.8D-01, -3.3D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.141680 2 S s 138 -4.963417 5 C s
268 -2.565157 9 H s 175 2.461200 6 Cl s
53 -2.419020 2 S py 212 1.895221 7 Cl s
139 1.733152 5 C px 140 -1.425053 5 C py
178 1.160710 6 Cl pz 249 -1.128088 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.433500D-02
MO Center= 5.8D-01, 3.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 2.939914 6 Cl s 139 2.449924 5 C px
141 2.288343 5 C pz 249 -2.109152 8 Cl s
212 -1.926272 7 Cl s 53 1.011873 2 S py
250 0.834187 8 Cl px 54 -0.755664 2 S pz
267 0.676048 9 H s 213 -0.660974 7 Cl px
Vector 66 Occ=0.000000D+00 E= 9.872901D-02
MO Center= -1.0D-01, -4.6D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.059441 5 C s 175 -5.861356 6 Cl s
212 -5.420872 7 Cl s 249 -4.584877 8 Cl s
51 -4.185738 2 S s 52 -2.316271 2 S px
140 2.054123 5 C py 251 -1.776767 8 Cl py
178 -1.627421 6 Cl pz 14 1.558620 1 O s
Vector 67 Occ=0.000000D+00 E= 1.006392D-01
MO Center= 6.5D-01, 4.2D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.733373 2 S s 138 -4.817861 5 C s
139 4.430730 5 C px 141 -3.787935 5 C pz
212 3.535100 7 Cl s 249 -3.020430 8 Cl s
52 2.256017 2 S px 175 -1.863001 6 Cl s
215 -1.447251 7 Cl pz 35 1.335442 2 S s
Vector 68 Occ=0.000000D+00 E= 1.072782D-01
MO Center= 8.8D-01, 3.9D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.578934 7 Cl s 141 -5.913875 5 C pz
138 -5.209210 5 C s 139 -4.864024 5 C px
249 4.205359 8 Cl s 175 -3.729249 6 Cl s
51 -2.706929 2 S s 140 -1.828518 5 C py
252 1.729140 8 Cl pz 214 -1.701539 7 Cl py
Vector 69 Occ=0.000000D+00 E= 1.158757D-01
MO Center= 1.0D+00, 2.4D-02, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.734824 5 C s 175 -9.228327 6 Cl s
249 -7.386213 8 Cl s 212 -6.796103 7 Cl s
140 3.531589 5 C py 139 3.441119 5 C px
51 2.735270 2 S s 250 2.640028 8 Cl px
141 -2.518777 5 C pz 178 -2.373464 6 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.201279D-01
MO Center= 7.1D-01, 4.2D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.085622 5 C s 175 -6.604344 6 Cl s
249 -5.472967 8 Cl s 141 -3.259913 5 C pz
139 3.076014 5 C px 212 -2.111787 7 Cl s
252 1.975623 8 Cl pz 178 -1.929230 6 Cl pz
51 1.701935 2 S s 213 -1.349783 7 Cl px
Vector 71 Occ=0.000000D+00 E= 1.222646D-01
MO Center= 4.2D-01, 9.8D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -7.354223 6 Cl s 138 6.689481 5 C s
141 -5.561187 5 C pz 249 -2.693737 8 Cl s
177 2.669158 6 Cl py 214 -1.717073 7 Cl py
215 1.470378 7 Cl pz 212 1.192310 7 Cl s
51 1.023913 2 S s 53 0.829406 2 S py
Vector 72 Occ=0.000000D+00 E= 1.280257D-01
MO Center= 2.3D-01, 6.5D-01, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.543539 5 C s 212 -10.995128 7 Cl s
141 5.914383 5 C pz 140 3.559184 5 C py
51 2.753781 2 S s 249 -2.503803 8 Cl s
214 2.335613 7 Cl py 175 -2.304834 6 Cl s
178 -1.974322 6 Cl pz 213 1.719427 7 Cl px
Vector 73 Occ=0.000000D+00 E= 1.332514D-01
MO Center= -7.3D-01, -9.5D-01, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.363853 5 C py 249 7.272990 8 Cl s
175 -6.554528 6 Cl s 139 -4.374199 5 C px
212 -4.344937 7 Cl s 51 2.954914 2 S s
141 -2.367668 5 C pz 250 -2.248839 8 Cl px
80 -1.897303 3 O s 178 -1.683372 6 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.478540D-01
MO Center= 6.6D-01, 1.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.228109 5 C s 212 -7.604698 7 Cl s
175 -5.782526 6 Cl s 51 -2.238958 2 S s
214 2.204437 7 Cl py 109 -2.105250 4 O s
233 -2.089414 8 Cl s 249 1.886191 8 Cl s
215 1.870694 7 Cl pz 178 -1.781495 6 Cl pz
Vector 75 Occ=0.000000D+00 E= 1.601287D-01
MO Center= 3.1D-01, 5.5D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 8.320145 7 Cl s 139 4.610053 5 C px
138 -4.275275 5 C s 175 -4.000741 6 Cl s
109 2.602315 4 O s 141 -2.376455 5 C pz
159 2.314990 6 Cl s 215 -2.322566 7 Cl pz
196 -2.076036 7 Cl s 214 -2.058599 7 Cl py
Vector 76 Occ=0.000000D+00 E= 1.767558D-01
MO Center= 1.9D-01, -4.2D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.547626 5 C s 249 -6.756538 8 Cl s
175 -6.380934 6 Cl s 139 -4.006914 5 C px
109 -3.937441 4 O s 140 -3.801296 5 C py
51 -3.339666 2 S s 250 3.140972 8 Cl px
212 2.897886 7 Cl s 141 -1.886654 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.791179D-01
MO Center= -1.4D-01, -1.1D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.879183 5 C s 249 -25.471375 8 Cl s
139 13.069516 5 C px 212 -6.605464 7 Cl s
250 5.504065 8 Cl px 51 -5.377133 2 S s
140 -4.134567 5 C py 14 3.323362 1 O s
251 -3.221227 8 Cl py 53 2.368828 2 S py
Vector 78 Occ=0.000000D+00 E= 1.898196D-01
MO Center= -8.6D-01, 6.2D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.817792 5 C s 175 -18.055479 6 Cl s
212 -17.898680 7 Cl s 140 11.413892 5 C py
139 -6.664194 5 C px 51 -4.632388 2 S s
178 -4.622799 6 Cl pz 215 4.254263 7 Cl pz
109 -4.167237 4 O s 35 -2.460073 2 S s
Vector 79 Occ=0.000000D+00 E= 2.129125D-01
MO Center= -1.6D+00, -1.2D+00, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.872164 5 C s 175 -6.346136 6 Cl s
249 -6.286265 8 Cl s 212 5.006815 7 Cl s
141 -4.883804 5 C pz 139 4.180315 5 C px
35 2.069837 2 S s 83 2.000191 3 O pz
80 -1.870091 3 O s 140 -1.656442 5 C py
Vector 80 Occ=0.000000D+00 E= 2.209574D-01
MO Center= -1.2D+00, -1.3D+00, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.479397 5 C s 175 -14.977738 6 Cl s
212 -8.605311 7 Cl s 139 -5.573852 5 C px
51 -5.213136 2 S s 178 -3.486917 6 Cl pz
141 -2.695613 5 C pz 53 2.419650 2 S py
140 2.231415 5 C py 267 2.198823 9 H s
Vector 81 Occ=0.000000D+00 E= 2.338014D-01
MO Center= -1.1D+00, -4.7D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.422602 5 C s 175 -17.595994 6 Cl s
212 -10.967006 7 Cl s 140 9.079908 5 C py
109 -4.799129 4 O s 139 -4.701085 5 C px
178 -4.263104 6 Cl pz 141 -4.155947 5 C pz
35 3.900939 2 S s 80 -2.687926 3 O s
Vector 82 Occ=0.000000D+00 E= 2.409239D-01
MO Center= -2.1D+00, -3.0D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.405892 5 C s 212 -10.261993 7 Cl s
175 -9.670388 6 Cl s 139 -5.018394 5 C px
109 -4.890574 4 O s 35 4.380508 2 S s
140 3.947427 5 C py 14 -3.224237 1 O s
178 -2.285355 6 Cl pz 215 2.145364 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.519505D-01
MO Center= -1.3D+00, -6.1D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.500726 5 C px 249 -6.499190 8 Cl s
51 6.091794 2 S s 175 4.184452 6 Cl s
138 -3.293347 5 C s 14 -2.862923 1 O s
134 2.281836 5 C s 140 -2.215647 5 C py
109 -2.174344 4 O s 54 -2.001030 2 S pz
Vector 84 Occ=0.000000D+00 E= 2.615181D-01
MO Center= -1.7D+00, -5.8D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.983053 5 C s 212 -11.754088 7 Cl s
51 -8.202637 2 S s 175 -4.640666 6 Cl s
140 3.511197 5 C py 14 2.806606 1 O s
139 -2.813580 5 C px 110 -2.784386 4 O px
141 2.776389 5 C pz 215 2.641668 7 Cl pz
Vector 85 Occ=0.000000D+00 E= 2.692035D-01
MO Center= -1.1D+00, -6.2D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.859485 5 C s 212 -6.477139 7 Cl s
249 -5.268346 8 Cl s 51 -3.930998 2 S s
111 -1.978386 4 O py 175 -1.888071 6 Cl s
250 1.671878 8 Cl px 15 -1.650677 1 O px
81 -1.476826 3 O px 109 -1.405955 4 O s
Vector 86 Occ=0.000000D+00 E= 2.811020D-01
MO Center= -7.9D-01, -2.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.550458 8 Cl s 138 -7.778041 5 C s
140 6.461402 5 C py 109 6.021285 4 O s
139 -5.362698 5 C px 48 -4.181329 2 S px
175 -2.988103 6 Cl s 250 -2.616809 8 Cl px
80 -2.159876 3 O s 134 -1.993015 5 C s
Vector 87 Occ=0.000000D+00 E= 2.879014D-01
MO Center= -8.1D-01, -3.2D-01, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.707286 5 C s 51 -7.622259 2 S s
141 5.945404 5 C pz 249 -5.971278 8 Cl s
109 -5.074936 4 O s 175 4.776419 6 Cl s
212 -4.063892 7 Cl s 140 -3.389385 5 C py
134 3.105232 5 C s 111 -2.878000 4 O py
Vector 88 Occ=0.000000D+00 E= 3.006726D-01
MO Center= -7.8D-01, -4.5D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.721559 5 C s 175 -12.196259 6 Cl s
212 -10.027651 7 Cl s 249 -7.263564 8 Cl s
14 -6.209071 1 O s 48 -4.778754 2 S px
134 -4.100015 5 C s 50 -3.160122 2 S pz
110 -2.833484 4 O px 17 -2.624135 1 O pz
Vector 89 Occ=0.000000D+00 E= 3.038811D-01
MO Center= -1.1D+00, -3.6D-01, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 11.211279 6 Cl s 141 8.675346 5 C pz
139 6.897099 5 C px 212 -6.673901 7 Cl s
249 -5.602867 8 Cl s 80 3.896041 3 O s
138 -3.819283 5 C s 53 2.750791 2 S py
267 -2.738856 9 H s 51 2.533621 2 S s
Vector 90 Occ=0.000000D+00 E= 3.163507D-01
MO Center= -8.9D-01, -4.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.574652 5 C s 249 -9.507045 8 Cl s
175 -6.106070 6 Cl s 51 -5.790527 2 S s
80 5.299168 3 O s 212 -5.142386 7 Cl s
14 -3.155636 1 O s 139 2.705700 5 C px
109 -2.357982 4 O s 250 2.252900 8 Cl px
Vector 91 Occ=0.000000D+00 E= 3.266126D-01
MO Center= -2.4D-01, -1.0D+00, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 8.903320 7 Cl s 138 -7.585028 5 C s
141 -7.356412 5 C pz 80 6.629245 3 O s
51 -4.890550 2 S s 109 3.932284 4 O s
267 -2.233192 9 H s 53 2.172798 2 S py
112 2.136119 4 O pz 140 -2.101102 5 C py
Vector 92 Occ=0.000000D+00 E= 3.335468D-01
MO Center= -6.7D-02, 7.3D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.508539 5 C s 175 -12.838467 6 Cl s
139 -10.107214 5 C px 212 -9.213713 7 Cl s
249 9.032478 8 Cl s 80 -7.697564 3 O s
140 5.782200 5 C py 49 -4.630091 2 S py
110 -3.891344 4 O px 178 -3.419747 6 Cl pz
Vector 93 Occ=0.000000D+00 E= 3.354292D-01
MO Center= 6.6D-01, 4.1D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.887565 5 C s 212 -8.673072 7 Cl s
140 8.366514 5 C py 175 -7.977191 6 Cl s
139 -7.423487 5 C px 249 5.272549 8 Cl s
14 -3.271261 1 O s 51 3.015151 2 S s
178 -2.887017 6 Cl pz 80 -2.869571 3 O s
Vector 94 Occ=0.000000D+00 E= 3.419707D-01
MO Center= -2.0D-01, 3.2D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.245552 5 C s 212 -14.055675 7 Cl s
175 -8.849702 6 Cl s 140 7.843589 5 C py
139 -7.765978 5 C px 80 -5.611670 3 O s
109 -4.320733 4 O s 215 3.892034 7 Cl pz
249 3.797304 8 Cl s 49 -2.985215 2 S py
Vector 95 Occ=0.000000D+00 E= 3.748872D-01
MO Center= 3.2D-01, -4.2D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.798351 5 C s 109 -8.499029 4 O s
14 7.831084 1 O s 175 -7.034213 6 Cl s
249 -5.935327 8 Cl s 212 -5.299914 7 Cl s
48 4.161695 2 S px 134 -3.820131 5 C s
110 3.132066 4 O px 267 -2.906822 9 H s
Vector 96 Occ=0.000000D+00 E= 3.816935D-01
MO Center= -7.7D-01, -1.4D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.007455 5 C s 134 3.966203 5 C s
109 -3.132350 4 O s 196 -2.465026 7 Cl s
48 1.813307 2 S px 175 -1.649277 6 Cl s
14 1.562745 1 O s 249 -1.556477 8 Cl s
80 -1.352910 3 O s 140 -1.313331 5 C py
Vector 97 Occ=0.000000D+00 E= 3.909110D-01
MO Center= 3.6D-01, 8.6D-01, -5.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.164776 5 C s 175 -9.919892 6 Cl s
134 8.709732 5 C s 212 -7.965013 7 Cl s
249 -6.763436 8 Cl s 109 -5.750895 4 O s
51 -5.326457 2 S s 159 -2.606845 6 Cl s
130 -2.378940 5 C s 174 -2.366330 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.959794D-01
MO Center= 5.2D-01, -1.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.842284 5 C s 212 -9.303114 7 Cl s
80 7.423277 3 O s 175 -7.194729 6 Cl s
109 -5.511748 4 O s 249 -4.730808 8 Cl s
267 -4.202705 9 H s 134 3.272800 5 C s
83 -2.661746 3 O pz 233 -2.348607 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.128500D-01
MO Center= -2.8D-02, 7.0D-01, 3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.506233 5 C s 212 -9.979496 7 Cl s
80 -7.671920 3 O s 139 -7.549480 5 C px
175 -7.285001 6 Cl s 134 5.799716 5 C s
109 -4.781058 4 O s 140 3.918800 5 C py
49 -3.823457 2 S py 249 3.413214 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.156090D-01
MO Center= 1.0D+00, 5.4D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.123922 5 C s 175 -4.097241 6 Cl s
134 3.217715 5 C s 80 -3.155142 3 O s
51 -2.252970 2 S s 137 2.257958 5 C pz
141 -1.853047 5 C pz 196 -1.807759 7 Cl s
249 -1.795872 8 Cl s 267 1.738054 9 H s
Vector 101 Occ=0.000000D+00 E= 4.166831D-01
MO Center= 1.2D+00, 4.8D-01, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.686867 5 C s 134 5.406856 5 C s
249 -4.637295 8 Cl s 109 -4.400664 4 O s
233 -3.324685 8 Cl s 139 2.149570 5 C px
14 2.039667 1 O s 51 -1.755055 2 S s
111 -1.635081 4 O py 247 -1.579187 8 Cl py
Vector 102 Occ=0.000000D+00 E= 4.277202D-01
MO Center= 1.1D+00, -6.9D-02, -5.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.008120 5 C s 175 -4.291293 6 Cl s
80 -4.162235 3 O s 212 -3.575338 7 Cl s
134 2.942913 5 C s 51 -2.450759 2 S s
109 -2.215214 4 O s 35 2.019576 2 S s
110 -1.746523 4 O px 139 -1.622912 5 C px
Vector 103 Occ=0.000000D+00 E= 4.298013D-01
MO Center= 9.1D-01, 7.0D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.170743 5 C s 80 -3.228128 3 O s
212 -3.183605 7 Cl s 175 -2.457137 6 Cl s
139 -2.347358 5 C px 109 -1.775573 4 O s
134 1.714968 5 C s 249 1.529121 8 Cl s
140 1.496283 5 C py 49 -1.378859 2 S py
Vector 104 Occ=0.000000D+00 E= 4.362547D-01
MO Center= 1.0D+00, 2.5D-01, 5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.960556 8 Cl s 139 5.522303 5 C px
110 2.754743 4 O px 51 2.700444 2 S s
80 2.508040 3 O s 233 2.054888 8 Cl s
138 -1.909299 5 C s 212 1.875353 7 Cl s
250 1.680260 8 Cl px 48 1.587277 2 S px
Vector 105 Occ=0.000000D+00 E= 4.438376D-01
MO Center= 1.1D+00, 4.1D-01, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.411831 3 O s 138 -3.339427 5 C s
212 3.048824 7 Cl s 134 -2.537342 5 C s
139 2.317465 5 C px 140 -2.139874 5 C py
110 1.701798 4 O px 249 -1.442615 8 Cl s
267 -1.309848 9 H s 111 1.155313 4 O py
Vector 106 Occ=0.000000D+00 E= 4.468235D-01
MO Center= 8.5D-01, -5.9D-03, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.579367 5 C s 134 4.723169 5 C s
80 -4.561231 3 O s 267 3.778135 9 H s
175 -3.632547 6 Cl s 110 -3.392714 4 O px
109 2.505788 4 O s 140 2.380219 5 C py
249 -2.302802 8 Cl s 111 -2.166945 4 O py
Vector 107 Occ=0.000000D+00 E= 4.618825D-01
MO Center= 4.8D-01, 4.3D-01, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.930177 5 C s 212 -9.690064 7 Cl s
14 5.504651 1 O s 109 -5.149849 4 O s
134 5.166416 5 C s 175 -4.371519 6 Cl s
80 -3.974787 3 O s 50 3.133435 2 S pz
140 3.116721 5 C py 51 -2.770496 2 S s
Vector 108 Occ=0.000000D+00 E= 4.696093D-01
MO Center= 9.0D-01, 4.2D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.299272 5 C s 134 -4.328973 5 C s
159 -3.307344 6 Cl s 35 2.735690 2 S s
196 -2.556648 7 Cl s 212 -2.481447 7 Cl s
249 -2.208896 8 Cl s 139 -1.296623 5 C px
130 1.269409 5 C s 158 1.247591 6 Cl s
Vector 109 Occ=0.000000D+00 E= 4.728957D-01
MO Center= 3.9D-01, 2.5D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.427016 5 C s 175 4.806337 6 Cl s
109 -3.777833 4 O s 140 -3.645672 5 C py
14 3.092890 1 O s 138 -3.105076 5 C s
249 -2.611323 8 Cl s 80 -2.509909 3 O s
111 -2.095805 4 O py 267 1.953832 9 H s
Vector 110 Occ=0.000000D+00 E= 4.785254D-01
MO Center= 5.0D-01, 6.7D-02, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.798375 8 Cl s 212 -7.161550 7 Cl s
175 -6.821451 6 Cl s 139 -6.009390 5 C px
140 5.811981 5 C py 14 -5.624166 1 O s
109 4.844891 4 O s 138 4.442936 5 C s
134 -4.067751 5 C s 233 -3.256508 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.862555D-01
MO Center= -5.6D-01, 1.5D-01, 5.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.779485 5 C s 14 6.866340 1 O s
35 -6.659994 2 S s 51 -4.262428 2 S s
249 -3.932632 8 Cl s 50 3.626814 2 S pz
109 -2.672414 4 O s 80 2.319136 3 O s
175 -2.315402 6 Cl s 212 -2.286758 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.997460D-01
MO Center= 1.8D-01, 1.5D-01, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.522136 5 C s 212 -10.597054 7 Cl s
139 -6.662817 5 C px 175 -6.377390 6 Cl s
109 -6.307391 4 O s 51 -5.510292 2 S s
140 5.202146 5 C py 159 -3.945707 6 Cl s
14 2.985716 1 O s 196 -2.308236 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.061048D-01
MO Center= -7.9D-01, -4.2D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.793816 5 C s 175 -10.955735 6 Cl s
51 -7.799225 2 S s 139 -6.451041 5 C px
109 -4.398807 4 O s 267 4.044261 9 H s
196 -3.994694 7 Cl s 141 -2.788684 5 C pz
52 -2.222966 2 S px 178 -2.214410 6 Cl pz
center of mass
--------------
x = 0.01132862 y = 0.03941282 z = -0.00396005
moments of inertia (a.u.)
------------------
1419.537773133326 -435.206890328462 103.453871045965
-435.206890328462 2422.512777724140 106.295688118193
103.453871045965 106.295688118193 2500.012358503379
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.252921 2.161496 2.161496 -4.575913
1 0 1 0 -0.176734 -0.012626 -0.012626 -0.151483
1 0 0 1 0.369304 -0.097912 -0.097912 0.565128
2 2 0 0 -52.595993 -464.580358 -464.580358 876.564722
2 1 1 0 2.456712 -112.837433 -112.837433 228.131579
2 1 0 1 -2.471665 25.665167 25.665167 -53.802000
2 0 2 0 -51.474036 -214.898119 -214.898119 378.322202
2 0 1 1 0.478318 28.001439 28.001439 -55.524561
2 0 0 2 -55.527960 -192.037181 -192.037181 328.546402
Line search:
step= 1.00 grad=-1.8D-02 hess= 7.6D-03 energy= -2043.308988 mode=downhill
new step= 1.18 predicted energy= -2043.309247
--------
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 O 8.0000 -2.45737887 -0.52538474 -0.88907466
2 S 16.0000 -1.78507086 -0.42122532 0.39846303
3 O 8.0000 -1.94816171 -1.88382176 1.08850576
4 O 8.0000 -0.16103395 -0.75397930 0.13869629
5 C 6.0000 0.76389019 0.26239025 -0.08651151
6 Cl 17.0000 0.44464218 1.10021462 -1.63099084
7 Cl 17.0000 0.75803217 1.43878099 1.26997274
8 Cl 17.0000 2.33258702 -0.61368456 -0.15040221
9 H 1.0000 -2.50654025 -2.39761548 0.49827415
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 790.4670138795
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-5.5132489359 -0.2609288359 0.6906710731
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 31.1
Time prior to 1st pass: 31.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3085965119 -2.83D+03 4.11D-04 3.53D-03 32.1
d= 0,ls=0.0,diis 2 -2043.3091181524 -5.22D-04 1.83D-04 1.55D-03 33.1
d= 0,ls=0.0,diis 3 -2043.3090389556 7.92D-05 1.11D-04 2.39D-03 34.1
d= 0,ls=0.0,diis 4 -2043.3092565866 -2.18D-04 2.13D-05 3.94D-05 35.2
d= 0,ls=0.0,diis 5 -2043.3092598070 -3.22D-06 6.35D-06 7.12D-06 36.2
d= 0,ls=0.0,diis 6 -2043.3092603888 -5.82D-07 2.90D-06 2.89D-07 37.2
Total DFT energy = -2043.309260388836
One electron energy = -4392.711011077226
Coulomb energy = 1700.994996480199
Exchange-Corr. energy = -142.060259671272
Nuclear repulsion energy = 790.467013879463
Numeric. integr. density = 98.000006003112
Total iterative time = 6.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.081943D+00
MO Center= -1.8D+00, -4.2D-01, 4.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.505464 2 S pz 40 0.494446 2 S py
38 0.270777 2 S pz 37 0.264829 2 S py
Vector 25 Occ=2.000000D+00 E=-1.175740D+00
MO Center= -1.3D+00, -8.6D-01, 2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.321410 2 S s 101 0.307044 4 O s
72 0.256567 3 O s 6 0.209343 1 O s
105 0.194420 4 O s 33 -0.180059 2 S s
76 0.159349 3 O s
Vector 26 Occ=2.000000D+00 E=-1.106552D+00
MO Center= -8.2D-01, -8.2D-01, 2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.375949 4 O s 72 -0.282796 3 O s
105 0.231587 4 O s 130 0.207099 5 C s
76 -0.176609 3 O s 6 -0.160794 1 O s
Vector 27 Occ=2.000000D+00 E=-1.058882D+00
MO Center= -2.2D+00, -1.0D+00, 1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.401575 1 O s 72 -0.356730 3 O s
10 0.231671 1 O s 76 -0.213097 3 O s
138 0.174743 5 C s
Vector 28 Occ=2.000000D+00 E=-9.362351D-01
MO Center= 7.8D-01, 3.9D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.318790 6 Cl s 195 0.315496 7 Cl s
130 0.297021 5 C s 232 0.293499 8 Cl s
101 -0.197642 4 O s 157 -0.178746 6 Cl s
194 -0.177482 7 Cl s 138 -0.175839 5 C s
231 -0.167114 8 Cl s
Vector 29 Occ=2.000000D+00 E=-8.617991D-01
MO Center= 8.5D-01, 9.7D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.579805 7 Cl s 194 -0.322223 7 Cl s
158 -0.318306 6 Cl s 232 -0.245611 8 Cl s
196 0.221863 7 Cl s 157 0.177248 6 Cl s
193 -0.177892 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.599347D-01
MO Center= 1.3D+00, 1.9D-01, -7.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 -0.516565 8 Cl s 158 0.479534 6 Cl s
231 0.284917 8 Cl s 157 -0.265604 6 Cl s
233 -0.185164 8 Cl s 159 0.177867 6 Cl s
230 0.157288 8 Cl s
Vector 31 Occ=2.000000D+00 E=-7.573713D-01
MO Center= -8.3D-01, -7.5D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.419810 2 S s 232 0.222645 8 Cl s
33 -0.205203 2 S s 6 -0.187278 1 O s
102 -0.175941 4 O px 130 -0.163441 5 C s
Vector 32 Occ=2.000000D+00 E=-6.449201D-01
MO Center= -4.6D-01, -4.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.348438 5 C s 34 0.250764 2 S s
195 -0.188802 7 Cl s 232 -0.189606 8 Cl s
158 -0.167569 6 Cl s 74 0.163880 3 O py
101 -0.156339 4 O s 138 -0.155877 5 C s
Vector 33 Occ=2.000000D+00 E=-5.832898D-01
MO Center= -6.6D-01, -3.6D-01, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.304683 5 C s 130 -0.185230 5 C s
74 0.176893 3 O py 158 0.162815 6 Cl s
102 0.157067 4 O px
Vector 34 Occ=2.000000D+00 E=-5.587757D-01
MO Center= -7.2D-01, -3.1D-01, 4.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.365761 5 C s 34 0.234902 2 S s
10 -0.212751 1 O s 130 -0.176766 5 C s
46 0.169362 2 S py 6 -0.164984 1 O s
35 0.164528 2 S s
Vector 35 Occ=2.000000D+00 E=-5.352530D-01
MO Center= -3.6D-01, -2.5D-01, 8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.177251 1 O s 133 0.156996 5 C pz
Vector 36 Occ=2.000000D+00 E=-5.208535D-01
MO Center= 1.1D-01, -3.9D-02, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.176622 5 C pz 171 -0.167081 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.953040D-01
MO Center= -7.4D-01, -7.4D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.292159 5 C s 46 0.241071 2 S py
75 0.187830 3 O pz 243 -0.178448 8 Cl px
76 0.171974 3 O s
Vector 38 Occ=2.000000D+00 E=-4.546507D-01
MO Center= -1.6D+00, -6.8D-01, 1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.238541 2 S pz 7 -0.213922 1 O px
76 -0.180664 3 O s 73 -0.176105 3 O px
11 -0.169291 1 O px 44 0.150801 2 S pz
Vector 39 Occ=2.000000D+00 E=-4.451767D-01
MO Center= -3.9D-01, -3.2D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.203482 4 O py 105 -0.196634 4 O s
45 0.191550 2 S px 107 0.188622 4 O py
101 -0.164472 4 O s 171 -0.156946 6 Cl pz
208 0.150702 7 Cl pz
Vector 40 Occ=2.000000D+00 E=-4.064252D-01
MO Center= -6.9D-01, -7.4D-01, 5.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.221169 3 O px 104 0.211199 4 O pz
77 0.207038 3 O px 108 0.198177 4 O pz
206 -0.175752 7 Cl px 69 0.151887 3 O px
Vector 41 Occ=2.000000D+00 E=-3.864783D-01
MO Center= -4.9D-01, -2.9D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.234083 6 Cl px 75 0.169995 3 O pz
79 0.157169 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.724650D-01
MO Center= 1.9D-01, 1.5D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.284651 7 Cl px 209 0.180463 7 Cl px
197 -0.178272 7 Cl px 243 0.170822 8 Cl px
245 0.169815 8 Cl pz 170 -0.165648 6 Cl py
Vector 43 Occ=2.000000D+00 E=-3.671638D-01
MO Center= 5.5D-01, 8.2D-01, 9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.341580 7 Cl py 170 0.303635 6 Cl py
198 -0.214424 7 Cl py 210 0.203540 7 Cl py
161 -0.189771 6 Cl py 173 0.182326 6 Cl py
204 0.162298 7 Cl py
Vector 44 Occ=2.000000D+00 E=-3.613189D-01
MO Center= 5.2D-01, -7.2D-02, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.302664 8 Cl pz 171 0.234890 6 Cl pz
248 0.192903 8 Cl pz 236 -0.188350 8 Cl pz
169 -0.176929 6 Cl px 208 0.170977 7 Cl pz
162 -0.150318 6 Cl pz
Vector 45 Occ=2.000000D+00 E=-3.515484D-01
MO Center= -1.1D+00, -3.7D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.235553 1 O px 11 0.225521 1 O px
169 0.174430 6 Cl px 3 0.161203 1 O px
Vector 46 Occ=2.000000D+00 E=-3.382335D-01
MO Center= 1.4D+00, 2.4D-01, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.401235 8 Cl py 206 -0.317162 7 Cl px
247 0.263588 8 Cl py 235 -0.247553 8 Cl py
209 -0.215944 7 Cl px 138 -0.213632 5 C s
197 0.195211 7 Cl px 241 0.188129 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.335300D-01
MO Center= 5.8D-01, 6.3D-01, -5.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.337899 6 Cl px 170 0.239230 6 Cl py
172 0.226293 6 Cl px 160 -0.206860 6 Cl px
245 0.188637 8 Cl pz 108 -0.186883 4 O pz
207 -0.186353 7 Cl py 104 -0.177946 4 O pz
208 0.172707 7 Cl pz 166 0.157129 6 Cl px
Vector 48 Occ=2.000000D+00 E=-3.251396D-01
MO Center= 1.1D+00, 5.0D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.349335 8 Cl pz 170 -0.254171 6 Cl py
248 0.236614 8 Cl pz 236 -0.212992 8 Cl pz
207 0.193659 7 Cl py 206 -0.185143 7 Cl px
169 0.178557 6 Cl px 208 -0.175774 7 Cl pz
173 -0.171149 6 Cl py 171 -0.161602 6 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.159316D-01
MO Center= -1.3D+00, -4.9D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298828 2 S s 8 -0.245709 1 O py
12 -0.239352 1 O py 34 0.195052 2 S s
4 -0.168727 1 O py 106 0.163325 4 O px
Vector 50 Occ=0.000000D+00 E=-7.264041D-02
MO Center= 7.9D-01, 5.5D-01, -4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.839081 5 C s 212 -1.365242 7 Cl s
249 -1.342788 8 Cl s 175 -1.323579 6 Cl s
134 0.683189 5 C s 139 0.486775 5 C px
130 0.479492 5 C s 140 0.430901 5 C py
178 -0.402411 6 Cl pz 215 0.398569 7 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.061023D-02
MO Center= -9.8D-01, -4.3D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.855573 8 Cl s 138 0.820488 5 C s
48 0.739021 2 S px 80 0.490063 3 O s
109 -0.457831 4 O s 45 0.444497 2 S px
139 0.416963 5 C px 49 0.391640 2 S py
134 0.354218 5 C s 250 0.335902 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.700639D-02
MO Center= -4.9D-01, 4.1D-02, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.519359 7 Cl s 138 -1.357037 5 C s
249 -1.013981 8 Cl s 140 -0.900800 5 C py
14 0.758520 1 O s 139 0.686044 5 C px
50 0.639437 2 S pz 80 -0.623701 3 O s
175 0.615054 6 Cl s 215 -0.449658 7 Cl pz
Vector 53 Occ=0.000000D+00 E=-2.019875D-02
MO Center= 5.6D-01, 4.8D-01, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 2.311124 6 Cl s 249 -1.508796 8 Cl s
138 -1.473586 5 C s 139 1.225182 5 C px
140 -1.022163 5 C py 141 0.884968 5 C pz
178 0.792050 6 Cl pz 250 0.478050 8 Cl px
177 -0.399778 6 Cl py 174 0.392432 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.170623D-02
MO Center= -2.1D+00, -2.2D+00, 3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 1.357182 9 H s 138 1.189567 5 C s
212 -0.641688 7 Cl s 109 -0.514210 4 O s
267 0.498518 9 H s 51 -0.441234 2 S s
80 -0.357900 3 O s 53 0.324804 2 S py
48 0.306598 2 S px 141 0.288196 5 C pz
Vector 55 Occ=0.000000D+00 E= 4.466118D-03
MO Center= -1.1D+00, 3.7D-01, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.800347 8 Cl s 212 1.664743 7 Cl s
139 1.157406 5 C px 140 -1.035067 5 C py
14 -1.027648 1 O s 50 -0.757101 2 S pz
141 -0.754728 5 C pz 138 0.578577 5 C s
250 0.576160 8 Cl px 215 -0.531378 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.425422D-02
MO Center= 3.6D-01, 7.6D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.407612 8 Cl s 51 2.192197 2 S s
139 1.968562 5 C px 140 -1.165800 5 C py
138 1.148788 5 C s 134 -1.073433 5 C s
175 1.003831 6 Cl s 250 0.888660 8 Cl px
52 0.615994 2 S px 214 0.541113 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.945311D-02
MO Center= -1.9D-01, -1.8D-02, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.002779 7 Cl s 52 0.940362 2 S px
54 -0.867305 2 S pz 138 -0.811889 5 C s
48 -0.633157 2 S px 134 -0.616215 5 C s
250 0.607210 8 Cl px 140 -0.570329 5 C py
51 0.557184 2 S s 215 -0.526035 7 Cl pz
Vector 58 Occ=0.000000D+00 E= 4.044978D-02
MO Center= 4.3D-02, -5.4D-02, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.867242 5 C s 139 -2.772898 5 C px
175 -1.787649 6 Cl s 249 1.643549 8 Cl s
212 -1.439053 7 Cl s 109 -1.243877 4 O s
52 -1.219733 2 S px 178 -1.008824 6 Cl pz
251 0.999568 8 Cl py 35 0.972750 2 S s
Vector 59 Occ=0.000000D+00 E= 5.124856D-02
MO Center= 4.7D-01, 5.9D-02, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.690371 5 C s 139 -2.537136 5 C px
51 -2.157786 2 S s 212 -1.947080 7 Cl s
52 -1.242254 2 S px 109 -1.099029 4 O s
141 1.007216 5 C pz 250 0.874493 8 Cl px
213 0.840228 7 Cl px 54 0.788766 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.761625D-02
MO Center= 5.2D-02, 5.6D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.850865 2 S s 212 1.818933 7 Cl s
214 -1.182311 7 Cl py 268 -1.111356 9 H s
109 -1.069966 4 O s 52 -1.059427 2 S px
35 0.919370 2 S s 215 -0.856712 7 Cl pz
48 0.832838 2 S px 249 -0.753529 8 Cl s
Vector 61 Occ=0.000000D+00 E= 6.604317D-02
MO Center= 4.0D-01, -5.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.887190 5 C s 51 -5.144977 2 S s
175 -3.740498 6 Cl s 212 -2.989652 7 Cl s
139 -2.160698 5 C px 14 2.015252 1 O s
52 -1.419194 2 S px 249 -1.355984 8 Cl s
250 1.246330 8 Cl px 35 -1.182164 2 S s
Vector 62 Occ=0.000000D+00 E= 7.445725D-02
MO Center= -1.4D+00, -6.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.316588 2 S s 54 -1.584825 2 S pz
268 -1.486990 9 H s 52 -1.236439 2 S px
139 1.086336 5 C px 48 1.055380 2 S px
53 -0.990148 2 S py 80 -0.981955 3 O s
249 -0.951549 8 Cl s 267 0.932101 9 H s
Vector 63 Occ=0.000000D+00 E= 7.897946D-02
MO Center= -5.9D-02, 4.3D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.451456 5 C s 140 4.635682 5 C py
212 -4.420566 7 Cl s 175 -3.266952 6 Cl s
249 2.889063 8 Cl s 139 -2.454956 5 C px
53 -1.965808 2 S py 178 -1.621948 6 Cl pz
215 1.580867 7 Cl pz 51 1.109421 2 S s
Vector 64 Occ=0.000000D+00 E= 9.100131D-02
MO Center= -6.9D-01, -2.3D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.084257 2 S s 138 -4.923990 5 C s
268 -2.509988 9 H s 53 -2.387875 2 S py
175 2.309914 6 Cl s 212 2.182157 7 Cl s
139 1.819325 5 C px 140 -1.627644 5 C py
249 -1.269242 8 Cl s 215 -1.185467 7 Cl pz
Vector 65 Occ=0.000000D+00 E= 9.469842D-02
MO Center= 6.6D-01, 4.4D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.055275 6 Cl s 139 2.719301 5 C px
249 -2.074914 8 Cl s 141 1.973783 5 C pz
138 -1.400086 5 C s 212 -1.317652 7 Cl s
53 0.878969 2 S py 250 0.797535 8 Cl px
54 -0.769697 2 S pz 51 0.699801 2 S s
Vector 66 Occ=0.000000D+00 E= 9.929817D-02
MO Center= -1.5D-01, -5.7D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.187078 5 C s 175 -5.832109 6 Cl s
212 -5.615334 7 Cl s 249 -4.662436 8 Cl s
51 -4.448047 2 S s 52 -2.261297 2 S px
140 2.179729 5 C py 251 -1.809694 8 Cl py
14 1.657679 1 O s 178 -1.660864 6 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.008659D-01
MO Center= 6.3D-01, 3.8D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.734466 2 S s 138 -5.196403 5 C s
139 4.179829 5 C px 141 -3.600449 5 C pz
212 3.466608 7 Cl s 249 -2.610871 8 Cl s
52 2.276387 2 S px 175 -1.701580 6 Cl s
215 -1.410659 7 Cl pz 35 1.310686 2 S s
Vector 68 Occ=0.000000D+00 E= 1.072000D-01
MO Center= 9.0D-01, 3.8D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.667716 7 Cl s 141 -6.146893 5 C pz
138 -4.958314 5 C s 139 -4.480628 5 C px
175 -3.977387 6 Cl s 249 3.755589 8 Cl s
51 -2.347893 2 S s 140 -1.860318 5 C py
252 1.742946 8 Cl pz 214 -1.706435 7 Cl py
Vector 69 Occ=0.000000D+00 E= 1.158332D-01
MO Center= 9.8D-01, 2.3D-02, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.596944 5 C s 175 -8.425567 6 Cl s
249 -7.370698 8 Cl s 212 -6.520245 7 Cl s
139 3.640100 5 C px 140 3.207822 5 C py
51 2.805187 2 S s 250 2.607205 8 Cl px
141 -2.183044 5 C pz 178 -2.149633 6 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.200356D-01
MO Center= 7.4D-01, 4.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.916577 5 C s 175 -7.144741 6 Cl s
249 -5.534436 8 Cl s 141 -3.322041 5 C pz
139 2.993578 5 C px 212 -2.514782 7 Cl s
178 -2.105194 6 Cl pz 252 1.977718 8 Cl pz
51 1.926074 2 S s 213 -1.275820 7 Cl px
Vector 71 Occ=0.000000D+00 E= 1.223971D-01
MO Center= 4.3D-01, 1.0D+00, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.122912 5 C s 175 -7.972063 6 Cl s
141 -5.339171 5 C pz 249 -2.806270 8 Cl s
177 2.657121 6 Cl py 215 1.642168 7 Cl pz
214 -1.522524 7 Cl py 51 1.275375 2 S s
140 1.034245 5 C py 178 -0.921446 6 Cl pz
Vector 72 Occ=0.000000D+00 E= 1.278798D-01
MO Center= 3.8D-01, 7.6D-01, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.652154 5 C s 212 -11.368153 7 Cl s
141 6.220772 5 C pz 140 4.144585 5 C py
51 2.917662 2 S s 214 2.421464 7 Cl py
175 -2.047687 6 Cl s 178 -1.989920 6 Cl pz
213 1.817268 7 Cl px 215 1.385419 7 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.338527D-01
MO Center= -8.7D-01, -1.2D+00, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.563161 8 Cl s 140 7.034205 5 C py
175 -6.231640 6 Cl s 139 -4.496565 5 C px
212 -3.468749 7 Cl s 141 -2.805774 5 C pz
51 2.298467 2 S s 250 -2.236639 8 Cl px
80 -1.839539 3 O s 267 1.606930 9 H s
Vector 74 Occ=0.000000D+00 E= 1.481709D-01
MO Center= 6.3D-01, 1.4D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.869537 5 C s 212 -7.680354 7 Cl s
175 -5.836943 6 Cl s 51 -2.306171 2 S s
214 2.224203 7 Cl py 233 -2.075799 8 Cl s
109 -2.063161 4 O s 215 1.871907 7 Cl pz
178 -1.814245 6 Cl pz 251 1.618024 8 Cl py
Vector 75 Occ=0.000000D+00 E= 1.600832D-01
MO Center= 3.2D-01, 5.6D-01, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 8.706643 7 Cl s 138 -5.138599 5 C s
139 4.245660 5 C px 175 -3.878659 6 Cl s
109 2.601343 4 O s 141 -2.409653 5 C pz
215 -2.418081 7 Cl pz 159 2.325325 6 Cl s
214 -2.139818 7 Cl py 196 -2.123986 7 Cl s
Vector 76 Occ=0.000000D+00 E= 1.771314D-01
MO Center= 1.0D-01, -6.3D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.189517 5 C s 249 -15.012774 8 Cl s
175 -6.027081 6 Cl s 140 -5.258069 5 C py
51 -4.911209 2 S s 250 4.829183 8 Cl px
109 -3.770157 4 O s 52 -2.056383 2 S px
233 1.959601 8 Cl s 14 1.810082 1 O s
Vector 77 Occ=0.000000D+00 E= 1.802023D-01
MO Center= -9.6D-02, 3.6D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -21.543579 8 Cl s 138 21.256715 5 C s
139 13.989550 5 C px 212 -5.190536 7 Cl s
250 4.047024 8 Cl px 140 -3.870332 5 C py
51 -3.778113 2 S s 175 3.065413 6 Cl s
251 -3.037287 8 Cl py 14 2.836813 1 O s
Vector 78 Occ=0.000000D+00 E= 1.894718D-01
MO Center= -8.0D-01, 1.1D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 42.809977 5 C s 175 -18.385610 6 Cl s
212 -18.152650 7 Cl s 140 11.074875 5 C py
139 -5.849460 5 C px 51 -4.955006 2 S s
178 -4.665614 6 Cl pz 215 4.280220 7 Cl pz
109 -4.126385 4 O s 35 -2.675460 2 S s
Vector 79 Occ=0.000000D+00 E= 2.127060D-01
MO Center= -1.7D+00, -1.3D+00, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.568595 8 Cl s 212 5.981306 7 Cl s
139 4.905926 5 C px 175 -4.658930 6 Cl s
141 -4.590147 5 C pz 138 4.211093 5 C s
140 -2.304075 5 C py 35 1.983194 2 S s
83 1.891788 3 O pz 80 -1.643867 3 O s
Vector 80 Occ=0.000000D+00 E= 2.219453D-01
MO Center= -1.2D+00, -1.3D+00, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.132751 5 C s 175 -13.879883 6 Cl s
212 -7.042620 7 Cl s 51 -4.907448 2 S s
139 -4.573104 5 C px 178 -3.197682 6 Cl pz
141 -2.900547 5 C pz 249 -2.664874 8 Cl s
53 2.517375 2 S py 267 2.265250 9 H s
Vector 81 Occ=0.000000D+00 E= 2.342340D-01
MO Center= -1.1D+00, -4.1D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.290559 5 C s 175 -18.080247 6 Cl s
212 -11.039486 7 Cl s 140 8.976983 5 C py
109 -5.022847 4 O s 139 -4.664513 5 C px
141 -4.341944 5 C pz 178 -4.349945 6 Cl pz
35 4.157034 2 S s 80 -2.733696 3 O s
Vector 82 Occ=0.000000D+00 E= 2.403305D-01
MO Center= -2.1D+00, -3.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.824395 5 C s 212 -9.939451 7 Cl s
175 -9.315177 6 Cl s 139 -4.999859 5 C px
109 -4.633499 4 O s 35 4.121727 2 S s
140 3.575816 5 C py 14 -3.073815 1 O s
178 -2.198365 6 Cl pz 51 -2.158837 2 S s
Vector 83 Occ=0.000000D+00 E= 2.511595D-01
MO Center= -1.4D+00, -5.1D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.993820 8 Cl s 139 -5.505671 5 C px
51 -5.278554 2 S s 175 -3.356147 6 Cl s
14 2.718341 1 O s 134 -2.472914 5 C s
109 2.369152 4 O s 54 1.946424 2 S pz
111 1.595989 4 O py 140 1.550968 5 C py
Vector 84 Occ=0.000000D+00 E= 2.609024D-01
MO Center= -1.7D+00, -5.7D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.893388 5 C s 212 -12.544836 7 Cl s
51 -9.151688 2 S s 175 -5.328654 6 Cl s
140 3.752746 5 C py 139 -3.553155 5 C px
14 3.130457 1 O s 110 -2.811104 4 O px
141 2.800186 5 C pz 215 2.764862 7 Cl pz
Vector 85 Occ=0.000000D+00 E= 2.701762D-01
MO Center= -1.0D+00, -6.8D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.086806 5 C s 212 -6.268651 7 Cl s
249 -5.235849 8 Cl s 51 -3.436281 2 S s
175 -2.541558 6 Cl s 111 -1.994897 4 O py
109 -1.720740 4 O s 15 -1.681488 1 O px
250 1.661831 8 Cl px 81 -1.579587 3 O px
Vector 86 Occ=0.000000D+00 E= 2.807197D-01
MO Center= -7.6D-01, -1.9D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.606469 8 Cl s 140 6.842158 5 C py
139 -5.868133 5 C px 109 5.384150 4 O s
138 -5.298711 5 C s 48 -4.095046 2 S px
175 -3.791136 6 Cl s 250 -2.579322 8 Cl px
80 -2.443831 3 O s 212 -2.013776 7 Cl s
Vector 87 Occ=0.000000D+00 E= 2.867465D-01
MO Center= -1.1D+00, -3.6D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.461721 5 C s 51 -7.544326 2 S s
109 -5.823537 4 O s 141 5.676600 5 C pz
249 -5.376388 8 Cl s 175 4.510898 6 Cl s
212 -3.880244 7 Cl s 134 3.678640 5 C s
14 3.227655 1 O s 111 -3.208469 4 O py
Vector 88 Occ=0.000000D+00 E= 3.004575D-01
MO Center= -5.9D-01, -3.8D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.873002 5 C s 212 -10.727847 7 Cl s
175 -9.977503 6 Cl s 249 -9.038900 8 Cl s
14 -5.933822 1 O s 48 -4.372036 2 S px
134 -3.801849 5 C s 50 -3.163121 2 S pz
110 -2.926768 4 O px 17 -2.536750 1 O pz
Vector 89 Occ=0.000000D+00 E= 3.029102D-01
MO Center= -1.1D+00, -4.2D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.404263 6 Cl s 141 9.182602 5 C pz
138 -7.783793 5 C s 139 7.229252 5 C px
249 -5.383041 8 Cl s 212 -5.073735 7 Cl s
80 4.297103 3 O s 53 2.798217 2 S py
267 -2.720730 9 H s 178 2.592937 6 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.162233D-01
MO Center= -8.9D-01, -4.2D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.580436 5 C s 249 -9.275376 8 Cl s
175 -6.241490 6 Cl s 212 -5.855904 7 Cl s
51 -5.664160 2 S s 80 4.709876 3 O s
14 -3.059284 1 O s 109 -2.950208 4 O s
250 2.216569 8 Cl px 139 2.199087 5 C px
Vector 91 Occ=0.000000D+00 E= 3.283688D-01
MO Center= -1.5D-01, -1.0D+00, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.707409 7 Cl s 141 -7.199680 5 C pz
80 6.768645 3 O s 51 -5.332501 2 S s
138 -4.155854 5 C s 109 3.288571 4 O s
175 -2.241707 6 Cl s 267 -2.201966 9 H s
53 2.035975 2 S py 112 1.988629 4 O pz
Vector 92 Occ=0.000000D+00 E= 3.335365D-01
MO Center= 7.7D-02, 1.2D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.638782 5 C s 175 -11.392391 6 Cl s
139 -8.321925 5 C px 249 7.430218 8 Cl s
212 -7.337897 7 Cl s 80 -6.819207 3 O s
110 -4.213605 4 O px 140 4.076033 5 C py
49 -4.003891 2 S py 51 -3.420684 2 S s
Vector 93 Occ=0.000000D+00 E= 3.364183D-01
MO Center= 4.2D-01, 3.0D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.889360 5 C s 212 -10.235671 7 Cl s
175 -9.393135 6 Cl s 140 9.251692 5 C py
139 -8.950808 5 C px 249 7.206825 8 Cl s
80 -4.798855 3 O s 49 -3.556727 2 S py
178 -3.364731 6 Cl pz 51 3.055504 2 S s
Vector 94 Occ=0.000000D+00 E= 3.424490D-01
MO Center= -2.2D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.536473 5 C s 212 -14.229378 7 Cl s
175 -8.912168 6 Cl s 140 8.254557 5 C py
139 -8.085038 5 C px 80 -6.250519 3 O s
249 4.529638 8 Cl s 109 -4.164350 4 O s
215 3.912359 7 Cl pz 49 -3.208223 2 S py
Vector 95 Occ=0.000000D+00 E= 3.755168D-01
MO Center= 3.1D-01, -3.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.927167 5 C s 109 -8.537082 4 O s
14 7.817568 1 O s 175 -7.223257 6 Cl s
212 -5.710251 7 Cl s 249 -5.585008 8 Cl s
48 4.223157 2 S px 134 -3.937323 5 C s
110 3.308869 4 O px 50 2.899970 2 S pz
Vector 96 Occ=0.000000D+00 E= 3.820669D-01
MO Center= -7.6D-01, -1.3D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.092624 5 C s 134 4.548438 5 C s
109 -3.300209 4 O s 196 -2.566056 7 Cl s
249 -2.106042 8 Cl s 175 -1.948684 6 Cl s
48 1.652905 2 S px 80 -1.614750 3 O s
140 -1.601735 5 C py 14 1.545858 1 O s
Vector 97 Occ=0.000000D+00 E= 3.914406D-01
MO Center= 3.9D-01, 8.5D-01, -6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.441948 5 C s 175 -9.688883 6 Cl s
134 8.495607 5 C s 212 -7.890986 7 Cl s
249 -6.424832 8 Cl s 109 -5.656522 4 O s
51 -5.253746 2 S s 159 -2.609814 6 Cl s
174 -2.350452 6 Cl pz 130 -2.316475 5 C s
Vector 98 Occ=0.000000D+00 E= 3.961773D-01
MO Center= 6.3D-01, -1.0D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.943987 5 C s 212 -9.445470 7 Cl s
175 -7.238907 6 Cl s 80 7.185370 3 O s
109 -5.640849 4 O s 249 -4.534897 8 Cl s
267 -4.209644 9 H s 134 3.533061 5 C s
83 -2.652597 3 O pz 233 -2.448502 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.123208D-01
MO Center= -1.2D-01, 6.8D-01, 3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.435105 5 C s 212 -10.241159 7 Cl s
80 -7.961241 3 O s 139 -7.720193 5 C px
175 -7.669919 6 Cl s 134 5.801849 5 C s
109 -4.984622 4 O s 140 4.073596 5 C py
49 -3.915161 2 S py 249 3.416910 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.160886D-01
MO Center= 1.1D+00, 4.7D-01, -3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.524995 5 C s 175 -2.558143 6 Cl s
80 -2.266357 3 O s 137 2.114066 5 C pz
159 1.959979 6 Cl s 141 -1.595269 5 C pz
267 1.321933 9 H s 210 1.310354 7 Cl py
35 1.208304 2 S s 172 1.208226 6 Cl px
Vector 101 Occ=0.000000D+00 E= 4.166045D-01
MO Center= 1.1D+00, 5.5D-01, -6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.604029 5 C s 134 6.202704 5 C s
249 -4.830368 8 Cl s 109 -4.524665 4 O s
233 -3.138737 8 Cl s 51 -2.600437 2 S s
175 -2.600079 6 Cl s 14 2.049965 1 O s
111 -1.973698 4 O py 196 -1.906038 7 Cl s
Vector 102 Occ=0.000000D+00 E= 4.277600D-01
MO Center= 9.9D-01, -5.0D-02, -5.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.085757 5 C s 175 -4.211763 6 Cl s
80 -3.994602 3 O s 212 -3.492595 7 Cl s
134 3.158733 5 C s 51 -2.495988 2 S s
109 -2.434922 4 O s 35 1.982201 2 S s
110 -1.760940 4 O px 14 1.684654 1 O s
Vector 103 Occ=0.000000D+00 E= 4.300305D-01
MO Center= 9.8D-01, 6.9D-01, -4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.046459 5 C s 212 -2.773069 7 Cl s
80 -2.692472 3 O s 139 -1.985801 5 C px
175 -1.947312 6 Cl s 109 -1.608567 4 O s
134 1.471641 5 C s 249 1.348176 8 Cl s
140 1.296303 5 C py 173 1.208937 6 Cl py
Vector 104 Occ=0.000000D+00 E= 4.366813D-01
MO Center= 1.0D+00, 2.7D-01, 5.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.734061 8 Cl s 139 -5.130745 5 C px
51 -2.630565 2 S s 110 -2.602118 4 O px
233 -2.095877 8 Cl s 80 -1.904786 3 O s
250 -1.614441 8 Cl px 48 -1.444839 2 S px
212 -1.411371 7 Cl s 49 -1.288424 2 S py
Vector 105 Occ=0.000000D+00 E= 4.449468D-01
MO Center= 9.8D-01, 6.7D-01, -9.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.872498 5 C px 212 2.789626 7 Cl s
80 2.237319 3 O s 249 -2.173632 8 Cl s
140 -1.426638 5 C py 138 -1.418951 5 C s
134 -1.131951 5 C s 110 0.961180 4 O px
173 0.878114 6 Cl py 159 0.843693 6 Cl s
Vector 106 Occ=0.000000D+00 E= 4.486837D-01
MO Center= 8.9D-01, -2.0D-01, -9.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.028874 3 O s 134 -4.802767 5 C s
138 -4.242853 5 C s 267 -3.965336 9 H s
110 3.851959 4 O px 175 3.228192 6 Cl s
109 -3.092085 4 O s 14 2.871964 1 O s
140 -2.510023 5 C py 48 2.472287 2 S px
Vector 107 Occ=0.000000D+00 E= 4.636111D-01
MO Center= 4.9D-01, 4.4D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.921036 5 C s 212 -9.166508 7 Cl s
134 5.487584 5 C s 14 5.184097 1 O s
109 -4.708047 4 O s 80 -4.083380 3 O s
175 -4.026921 6 Cl s 140 3.040218 5 C py
50 2.908878 2 S pz 111 -2.854267 4 O py
Vector 108 Occ=0.000000D+00 E= 4.694845D-01
MO Center= 9.8D-01, 3.5D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.167870 5 C s 159 -2.882878 6 Cl s
134 -2.841340 5 C s 212 -2.731419 7 Cl s
249 -2.714425 8 Cl s 35 2.488072 2 S s
196 -2.161973 7 Cl s 109 -1.815824 4 O s
51 -1.425732 2 S s 139 -1.310923 5 C px
Vector 109 Occ=0.000000D+00 E= 4.741005D-01
MO Center= 2.0D-01, 2.3D-01, -5.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.752711 5 C s 80 -3.704021 3 O s
175 3.447323 6 Cl s 138 -2.993193 5 C s
267 2.713844 9 H s 109 -2.478411 4 O s
140 -2.481859 5 C py 14 2.301120 1 O s
159 2.091784 6 Cl s 111 -2.054073 4 O py
Vector 110 Occ=0.000000D+00 E= 4.800282D-01
MO Center= 6.5D-01, 1.3D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.578496 8 Cl s 212 -8.137743 7 Cl s
175 -7.826863 6 Cl s 140 7.027867 5 C py
139 -6.486405 5 C px 14 -6.219550 1 O s
138 5.993816 5 C s 134 -5.444121 5 C s
109 5.011796 4 O s 233 -3.522071 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.868165D-01
MO Center= -5.5D-01, 1.7D-01, 5.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.982912 5 C s 35 -6.728833 2 S s
14 6.481940 1 O s 51 -4.112266 2 S s
50 3.524264 2 S pz 249 -3.029516 8 Cl s
212 -2.984111 7 Cl s 175 -2.644977 6 Cl s
109 -2.224962 4 O s 80 2.149666 3 O s
Vector 112 Occ=0.000000D+00 E= 4.997393D-01
MO Center= 1.5D-01, 1.1D-01, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.119024 5 C s 212 -9.780833 7 Cl s
109 -6.746462 4 O s 139 -6.168774 5 C px
175 -5.994906 6 Cl s 51 -5.698040 2 S s
140 4.658506 5 C py 159 -3.872282 6 Cl s
14 3.443007 1 O s 196 -2.324170 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.065271D-01
MO Center= -7.6D-01, -4.1D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.993749 5 C s 175 -11.302937 6 Cl s
51 -7.796739 2 S s 139 -6.899791 5 C px
109 -4.234274 4 O s 267 4.185192 9 H s
196 -3.967904 7 Cl s 141 -2.740033 5 C pz
212 -2.564729 7 Cl s 140 2.394022 5 C py
center of mass
--------------
x = 0.00143439 y = 0.03816200 z = -0.00259519
moments of inertia (a.u.)
------------------
1420.924026241028 -424.890286046078 100.299979382411
-424.890286046078 2420.192901423341 105.215280321649
100.299979382411 105.215280321649 2501.753906014991
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.291249 2.611000 2.611000 -5.513249
1 0 1 0 -0.181164 0.039882 0.039882 -0.260929
1 0 0 1 0.357950 -0.166360 -0.166360 0.690671
2 2 0 0 -52.586836 -464.236540 -464.236540 875.886244
2 1 1 0 2.347500 -110.288330 -110.288330 222.924160
2 1 0 1 -2.434746 24.883596 24.883596 -52.201938
2 0 2 0 -51.442447 -215.556949 -215.556949 379.671451
2 0 1 1 0.523806 27.748875 27.748875 -54.973944
2 0 0 2 -55.550379 -191.713350 -191.713350 327.876321
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.643773 -0.992833 -1.680107 0.000335 -0.004167 -0.002603
2 S -3.373295 -0.796000 0.752986 0.018496 -0.000843 0.004498
3 O -3.681492 -3.559907 2.056978 0.001801 -0.001450 -0.012353
4 O -0.304310 -1.424814 0.262098 -0.027138 -0.005529 0.006344
5 C 1.443543 0.495846 -0.163483 0.008491 0.018436 -0.003438
6 Cl 0.840252 2.079104 -3.082126 -0.002107 -0.003499 0.001856
7 Cl 1.432473 2.718902 2.399900 -0.002459 -0.003914 -0.000742
8 Cl 4.407950 -1.159696 -0.284219 -0.001129 -0.005231 0.000805
9 H -4.736674 -4.530836 0.941602 0.003710 0.006197 0.005634
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 3.17 |
----------------------------------------
| WALL | 0.00 | 4.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -2043.30926039 -1.1D-02 0.02436 0.00616 0.14171 0.40035 84.6
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 1.45623 0.00245
2 Stretch 2 3 1.62541 -0.00768
3 Stretch 2 4 1.67800 -0.02436
4 Stretch 3 9 0.96132 -0.00892
5 Stretch 4 5 1.39256 0.00633
6 Stretch 5 6 1.78586 -0.00287
7 Stretch 5 7 1.79554 -0.00312
8 Stretch 5 8 1.79789 0.00154
9 Bend 1 2 3 105.34738 -0.00249
10 Bend 1 2 4 107.20379 -0.00099
11 Bend 2 3 9 106.17399 -0.00107
12 Bend 2 4 5 121.54261 0.00099
13 Bend 3 2 4 89.10571 -0.00827
14 Bend 4 5 6 111.31772 -0.00267
15 Bend 4 5 7 110.72234 -0.00282
16 Bend 4 5 8 103.27490 -0.00585
17 Bend 6 5 7 110.20675 0.00362
18 Bend 6 5 8 110.72282 0.00363
19 Bend 7 5 8 110.42286 0.00360
20 Torsion 1 2 3 9 -4.76430 -0.00257
21 Torsion 1 2 4 5 94.30630 0.00239
22 Torsion 2 4 5 6 -66.04581 -0.00048
23 Torsion 2 4 5 7 56.91447 0.00029
24 Torsion 2 4 5 8 175.11634 -0.00009
25 Torsion 3 2 4 5 -159.89445 -0.00293
26 Torsion 4 2 3 9 -112.36984 0.00097
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 41.5
Time prior to 1st pass: 41.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3085769955 -2.83D+03 1.29D-03 1.99D-02 42.6
d= 0,ls=0.0,diis 2 -2043.3118232064 -3.25D-03 3.74D-04 3.12D-03 43.6
d= 0,ls=0.0,diis 3 -2043.3113187096 5.04D-04 2.18D-04 8.94D-03 44.6
d= 0,ls=0.0,diis 4 -2043.3121153368 -7.97D-04 5.58D-05 1.98D-04 45.6
d= 0,ls=0.0,diis 5 -2043.3121338536 -1.85D-05 1.57D-05 2.40D-05 46.6
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3121359693 -2.12D-06 8.12D-06 4.20D-06 47.6
d= 0,ls=0.0,diis 7 -2043.3121364062 -4.37D-07 4.60D-06 3.55D-07 48.7
Total DFT energy = -2043.312136406213
One electron energy = -4382.266233963105
Coulomb energy = 1695.807700349856
Exchange-Corr. energy = -142.039949222105
Nuclear repulsion energy = 785.186346429142
Numeric. integr. density = 97.999998022700
Total iterative time = 7.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.086046D+00
MO Center= -1.8D+00, -4.4D-01, 3.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.504558 2 S pz 40 0.494884 2 S py
38 0.270293 2 S pz 37 0.265047 2 S py
Vector 25 Occ=2.000000D+00 E=-1.170855D+00
MO Center= -1.5D+00, -8.7D-01, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330087 2 S s 101 0.268527 4 O s
72 0.257296 3 O s 6 0.252394 1 O s
33 -0.184594 2 S s 105 0.175686 4 O s
76 0.165170 3 O s 10 0.164324 1 O s
Vector 26 Occ=2.000000D+00 E=-1.107690D+00
MO Center= -6.3D-01, -7.0D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.403778 4 O s 105 0.252356 4 O s
72 -0.228917 3 O s 130 0.218126 5 C s
6 -0.172583 1 O s
Vector 27 Occ=2.000000D+00 E=-1.068665D+00
MO Center= -2.2D+00, -1.2D+00, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.396045 3 O s 6 0.372169 1 O s
76 -0.237005 3 O s 10 0.209596 1 O s
138 0.169093 5 C s
Vector 28 Occ=2.000000D+00 E=-9.311814D-01
MO Center= 8.5D-01, 3.9D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.318187 6 Cl s 195 0.310148 7 Cl s
232 0.307288 8 Cl s 130 0.288270 5 C s
101 -0.201408 4 O s 138 -0.178881 5 C s
157 -0.178431 6 Cl s 194 -0.174574 7 Cl s
231 -0.174638 8 Cl s
Vector 29 Occ=2.000000D+00 E=-8.568764D-01
MO Center= 1.6D+00, 1.9D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.554363 8 Cl s 195 -0.394755 7 Cl s
231 -0.305814 8 Cl s 194 0.219070 7 Cl s
233 0.199147 8 Cl s 158 -0.185129 6 Cl s
230 -0.168786 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.549260D-01
MO Center= 6.6D-01, 1.0D+00, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.546587 6 Cl s 195 -0.431830 7 Cl s
157 -0.303764 6 Cl s 194 0.240519 7 Cl s
159 0.208660 6 Cl s 156 -0.167630 6 Cl s
196 -0.168338 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.561957D-01
MO Center= -9.7D-01, -7.8D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.442254 2 S s 33 -0.214959 2 S s
232 0.204129 8 Cl s 6 -0.197225 1 O s
102 -0.167158 4 O px 130 -0.155972 5 C s
Vector 32 Occ=2.000000D+00 E=-6.439765D-01
MO Center= -4.4D-01, -4.6D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.346644 5 C s 34 0.230295 2 S s
232 -0.194066 8 Cl s 195 -0.181230 7 Cl s
138 -0.165401 5 C s 74 0.164075 3 O py
158 -0.163385 6 Cl s 101 -0.154701 4 O s
Vector 33 Occ=2.000000D+00 E=-5.814077D-01
MO Center= -7.2D-01, -3.5D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.250382 5 C s 130 -0.192425 5 C s
74 0.177229 3 O py 158 0.164401 6 Cl s
Vector 34 Occ=2.000000D+00 E=-5.570116D-01
MO Center= -8.9D-01, -3.3D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.392242 5 C s 10 -0.234577 1 O s
34 0.228196 2 S s 6 -0.179874 1 O s
130 -0.171293 5 C s 35 0.158303 2 S s
45 -0.153476 2 S px 46 0.151085 2 S py
Vector 35 Occ=2.000000D+00 E=-5.337207D-01
MO Center= -4.5D-01, -4.5D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.157323 1 O s 46 0.150385 2 S py
Vector 36 Occ=2.000000D+00 E=-5.192489D-01
MO Center= 3.3D-01, 1.7D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.203974 5 C pz 171 -0.165358 6 Cl pz
104 0.162471 4 O pz 207 -0.155022 7 Cl py
Vector 37 Occ=2.000000D+00 E=-4.979912D-01
MO Center= -7.6D-01, -7.5D-01, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.292569 5 C s 46 0.233646 2 S py
75 0.190194 3 O pz 243 -0.180042 8 Cl px
76 0.170233 3 O s 8 0.152203 1 O py
Vector 38 Occ=2.000000D+00 E=-4.586946D-01
MO Center= -1.8D+00, -6.8D-01, -2.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.233457 1 O px 47 -0.233766 2 S pz
11 0.187122 1 O px 73 0.181312 3 O px
76 0.167544 3 O s 3 0.158438 1 O px
77 0.153971 3 O px 44 -0.150226 2 S pz
Vector 39 Occ=2.000000D+00 E=-4.453718D-01
MO Center= -4.1D-01, -3.4D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -0.189821 4 O py 105 0.189470 4 O s
45 -0.188197 2 S px 9 0.175580 1 O pz
107 -0.176134 4 O py 243 0.161745 8 Cl px
101 0.159533 4 O s 208 -0.159347 7 Cl pz
Vector 40 Occ=2.000000D+00 E=-4.056700D-01
MO Center= -8.8D-01, -8.9D-01, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.237893 3 O px 77 0.223079 3 O px
104 0.194020 4 O pz 108 0.181474 4 O pz
69 0.163399 3 O px 206 -0.152097 7 Cl px
Vector 41 Occ=2.000000D+00 E=-3.894945D-01
MO Center= -8.5D-01, -4.4D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -0.196245 6 Cl px 8 0.192138 1 O py
75 -0.187965 3 O pz 12 0.181331 1 O py
79 -0.177817 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.743173D-01
MO Center= 3.3D-02, -5.9D-02, 2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.278004 7 Cl px 197 -0.174535 7 Cl px
209 0.173695 7 Cl px 244 0.172348 8 Cl py
7 -0.161232 1 O px 243 0.159843 8 Cl px
11 -0.150164 1 O px
Vector 43 Occ=2.000000D+00 E=-3.650925D-01
MO Center= 6.2D-01, 8.7D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.318312 7 Cl py 170 0.309321 6 Cl py
198 -0.199105 7 Cl py 161 -0.193514 6 Cl py
210 0.190719 7 Cl py 173 0.182786 6 Cl py
138 -0.171412 5 C s 204 0.150271 7 Cl py
Vector 44 Occ=2.000000D+00 E=-3.606576D-01
MO Center= 4.0D-01, 3.2D-02, -5.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.285007 8 Cl pz 169 -0.231660 6 Cl px
236 -0.177528 8 Cl pz 248 0.177326 8 Cl pz
171 0.170414 6 Cl pz 8 -0.162544 1 O py
12 -0.155204 1 O py 207 0.153703 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.546191D-01
MO Center= -1.2D-01, -8.6D-02, -4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.216523 4 O pz 108 0.216019 4 O pz
171 0.195389 6 Cl pz 208 0.183092 7 Cl pz
7 0.181685 1 O px 11 0.174574 1 O px
245 0.172081 8 Cl pz 206 0.164838 7 Cl px
Vector 46 Occ=2.000000D+00 E=-3.344835D-01
MO Center= 1.3D+00, 3.1D-01, 9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.400699 8 Cl py 206 -0.319550 7 Cl px
247 0.264013 8 Cl py 235 -0.247112 8 Cl py
209 -0.216613 7 Cl px 169 -0.210377 6 Cl px
197 0.196792 7 Cl px 241 0.187882 8 Cl py
138 -0.179085 5 C s
Vector 47 Occ=2.000000D+00 E=-3.291841D-01
MO Center= 6.8D-01, 7.1D-01, -4.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.328501 6 Cl px 170 0.221695 6 Cl py
172 0.221748 6 Cl px 245 0.217513 8 Cl pz
160 -0.201325 6 Cl px 208 0.185326 7 Cl pz
207 -0.181849 7 Cl py 108 -0.175125 4 O pz
104 -0.166056 4 O pz 206 -0.159040 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.213944D-01
MO Center= 3.8D-01, 2.7D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.247668 8 Cl pz 170 0.236394 6 Cl py
208 0.185994 7 Cl pz 35 -0.170868 2 S s
248 -0.169867 8 Cl pz 207 -0.163511 7 Cl py
173 0.160333 6 Cl py 171 0.155516 6 Cl pz
236 0.151068 8 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.177288D-01
MO Center= -3.7D-01, -1.1D-01, -1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.263182 2 S s 245 -0.228054 8 Cl pz
8 -0.186172 1 O py 12 -0.181306 1 O py
206 0.163529 7 Cl px 34 0.162590 2 S s
248 -0.155084 8 Cl pz
Vector 50 Occ=0.000000D+00 E=-6.870991D-02
MO Center= 5.2D-01, 5.3D-01, 3.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.916492 5 C s 212 -1.422263 7 Cl s
175 -1.376055 6 Cl s 249 -1.344437 8 Cl s
134 0.635934 5 C s 140 0.515272 5 C py
139 0.509730 5 C px 130 0.462858 5 C s
178 -0.416010 6 Cl pz 215 0.409141 7 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.786269D-02
MO Center= -6.6D-01, -4.2D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.232677 5 C s 249 -1.016836 8 Cl s
48 0.739486 2 S px 45 0.472201 2 S px
109 -0.456499 4 O s 139 0.455082 5 C px
134 0.404199 5 C s 250 0.374789 8 Cl px
80 0.306454 3 O s 246 0.267973 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.810581D-02
MO Center= -1.1D+00, -3.5D-01, 5.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.272466 5 C s 212 -1.203213 7 Cl s
80 0.790738 3 O s 14 -0.726613 1 O s
140 0.706941 5 C py 50 -0.655817 2 S pz
249 0.560957 8 Cl s 175 -0.554497 6 Cl s
49 0.545712 2 S py 51 0.518106 2 S s
Vector 53 Occ=0.000000D+00 E=-1.900307D-02
MO Center= -2.3D-01, 1.3D-02, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.871423 6 Cl s 249 -1.046636 8 Cl s
141 0.881533 5 C pz 139 0.793972 5 C px
138 -0.784549 5 C s 140 -0.763834 5 C py
178 0.608483 6 Cl pz 268 0.573868 9 H s
137 0.433661 5 C pz 177 -0.369664 6 Cl py
Vector 54 Occ=0.000000D+00 E=-1.437879D-02
MO Center= -1.1D+00, -1.4D+00, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.540291 5 C s 268 1.060455 9 H s
175 -1.012585 6 Cl s 249 0.838583 8 Cl s
212 -0.810513 7 Cl s 139 -0.737174 5 C px
109 -0.618485 4 O s 140 0.505574 5 C py
267 0.465695 9 H s 178 -0.433783 6 Cl pz
Vector 55 Occ=0.000000D+00 E= 3.539722D-03
MO Center= -8.3D-01, 2.9D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.160391 8 Cl s 212 -1.777952 7 Cl s
139 -1.471648 5 C px 140 1.123142 5 C py
14 0.906744 1 O s 141 0.734789 5 C pz
250 -0.709222 8 Cl px 50 0.691525 2 S pz
215 0.539973 7 Cl pz 80 -0.494441 3 O s
Vector 56 Occ=0.000000D+00 E= 1.525112D-02
MO Center= 3.9D-01, 7.3D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.643042 8 Cl s 139 -2.198071 5 C px
51 -2.092900 2 S s 140 1.238494 5 C py
175 -1.212998 6 Cl s 134 1.080836 5 C s
138 -1.016933 5 C s 250 -0.966095 8 Cl px
52 -0.658306 2 S px 214 -0.529148 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.842827D-02
MO Center= -2.7D-01, 5.0D-02, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.808565 7 Cl s 54 0.780366 2 S pz
51 -0.693362 2 S s 14 0.680186 1 O s
140 0.644256 5 C py 178 0.611893 6 Cl pz
52 -0.550781 2 S px 134 0.550462 5 C s
48 0.533690 2 S px 215 0.454270 7 Cl pz
Vector 58 Occ=0.000000D+00 E= 3.432783D-02
MO Center= -9.4D-01, -6.0D-01, 7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.311392 5 C s 139 -2.427117 5 C px
249 1.705979 8 Cl s 212 -1.623781 7 Cl s
175 -1.471956 6 Cl s 52 -1.463810 2 S px
35 1.373903 2 S s 109 -1.304949 4 O s
49 -0.887842 2 S py 251 0.846403 8 Cl py
Vector 59 Occ=0.000000D+00 E= 5.072962D-02
MO Center= 4.7D-01, 2.4D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.309797 5 C px 138 -1.187476 5 C s
175 -1.185369 6 Cl s 212 1.050608 7 Cl s
51 0.950393 2 S s 178 -0.881307 6 Cl pz
54 -0.839447 2 S pz 52 0.749013 2 S px
109 0.721485 4 O s 250 -0.725029 8 Cl px
Vector 60 Occ=0.000000D+00 E= 5.783142D-02
MO Center= 3.2D-01, 5.6D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.322181 2 S s 138 -3.179085 5 C s
212 2.789819 7 Cl s 139 1.911085 5 C px
214 -1.361820 7 Cl py 268 -1.212927 9 H s
249 -1.146721 8 Cl s 215 -1.006500 7 Cl pz
141 -0.835727 5 C pz 35 0.812610 2 S s
Vector 61 Occ=0.000000D+00 E= 6.244566D-02
MO Center= 5.9D-01, -4.6D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.619453 5 C s 51 -5.090409 2 S s
175 -3.516500 6 Cl s 139 -3.302800 5 C px
212 -2.753508 7 Cl s 52 -2.110233 2 S px
14 1.782004 1 O s 250 1.211396 8 Cl px
178 -1.177710 6 Cl pz 109 -1.123356 4 O s
Vector 62 Occ=0.000000D+00 E= 7.297957D-02
MO Center= -1.6D+00, -9.4D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.455795 2 S s 268 -1.651716 9 H s
54 -1.578313 2 S pz 52 -1.234508 2 S px
53 -1.107574 2 S py 139 1.061771 5 C px
267 1.021583 9 H s 48 1.011371 2 S px
80 -0.979842 3 O s 249 -0.916730 8 Cl s
Vector 63 Occ=0.000000D+00 E= 8.074873D-02
MO Center= -1.2D-01, 4.7D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.223086 5 C s 140 4.392763 5 C py
212 -4.075453 7 Cl s 175 -3.041131 6 Cl s
249 2.655004 8 Cl s 139 -2.405122 5 C px
53 -2.052696 2 S py 178 -1.594086 6 Cl pz
215 1.546230 7 Cl pz 51 1.076673 2 S s
Vector 64 Occ=0.000000D+00 E= 8.943638D-02
MO Center= -8.2D-01, -3.7D-01, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.779457 5 C s 51 -4.339996 2 S s
212 -2.999811 7 Cl s 268 2.355886 9 H s
175 -2.336086 6 Cl s 53 2.300182 2 S py
140 2.054588 5 C py 215 1.238825 7 Cl pz
178 -1.101992 6 Cl pz 14 0.758425 1 O s
Vector 65 Occ=0.000000D+00 E= 9.478131D-02
MO Center= 6.0D-01, 1.5D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.880862 6 Cl s 141 2.971401 5 C pz
139 2.042168 5 C px 212 -1.980399 7 Cl s
138 -1.616551 5 C s 249 -1.391095 8 Cl s
267 0.917337 9 H s 51 0.863328 2 S s
54 -0.824749 2 S pz 178 0.748376 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 9.843330D-02
MO Center= 2.5D-01, -2.5D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.380839 5 C s 212 -5.634203 7 Cl s
51 -5.382339 2 S s 175 -4.032364 6 Cl s
52 -2.856583 2 S px 249 -2.755541 8 Cl s
140 2.087919 5 C py 251 -1.630003 8 Cl py
14 1.559307 1 O s 178 -1.422881 6 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.029780D-01
MO Center= 8.1D-01, 6.5D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.035415 6 Cl s 249 4.875655 8 Cl s
141 4.436070 5 C pz 138 -4.377914 5 C s
139 -4.280070 5 C px 51 -3.810549 2 S s
176 1.354865 6 Cl px 212 -1.206314 7 Cl s
267 1.157808 9 H s 52 -1.099266 2 S px
Vector 68 Occ=0.000000D+00 E= 1.081668D-01
MO Center= 1.2D+00, 4.8D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.183339 5 C s 212 -8.116318 7 Cl s
249 -6.301028 8 Cl s 139 6.199591 5 C px
51 3.810066 2 S s 141 3.773431 5 C pz
140 3.193826 5 C py 215 1.694027 7 Cl pz
214 1.636307 7 Cl py 251 -1.622836 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.163826D-01
MO Center= 6.9D-01, -1.5D-01, 7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.016778 5 C s 175 -8.967470 6 Cl s
212 -5.462344 7 Cl s 249 -5.027714 8 Cl s
140 3.783382 5 C py 141 -3.008475 5 C pz
178 -2.277070 6 Cl pz 250 2.158026 8 Cl px
139 1.877375 5 C px 215 1.815061 7 Cl pz
Vector 70 Occ=0.000000D+00 E= 1.207353D-01
MO Center= 7.8D-01, 3.7D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.039520 5 C s 175 -7.350268 6 Cl s
249 -5.935118 8 Cl s 141 -3.887792 5 C pz
139 3.222473 5 C px 178 -2.040262 6 Cl pz
252 2.027761 8 Cl pz 212 -1.764419 7 Cl s
51 1.490279 2 S s 213 -1.437993 7 Cl px
Vector 71 Occ=0.000000D+00 E= 1.239454D-01
MO Center= 4.6D-01, 9.8D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.504992 5 C s 175 -6.983298 6 Cl s
141 -4.847905 5 C pz 249 -2.981423 8 Cl s
177 2.733551 6 Cl py 214 -1.578637 7 Cl py
215 1.528629 7 Cl pz 51 0.895964 2 S s
213 0.835480 7 Cl px 159 0.803018 6 Cl s
Vector 72 Occ=0.000000D+00 E= 1.271966D-01
MO Center= -1.8D-01, -3.1D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.245157 5 C s 212 -8.490711 7 Cl s
249 -6.246282 8 Cl s 141 6.087927 5 C pz
214 2.486030 7 Cl py 139 2.206666 5 C px
250 1.779430 8 Cl px 51 1.662945 2 S s
252 -1.439947 8 Cl pz 267 -1.240842 9 H s
Vector 73 Occ=0.000000D+00 E= 1.307038D-01
MO Center= 4.5D-02, 3.1D-01, -3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -8.684866 7 Cl s 138 8.632736 5 C s
140 7.404321 5 C py 175 -7.152105 6 Cl s
249 4.523554 8 Cl s 139 -4.132187 5 C px
51 3.095780 2 S s 178 -2.556148 6 Cl pz
213 2.202601 7 Cl px 52 1.674449 2 S px
Vector 74 Occ=0.000000D+00 E= 1.499338D-01
MO Center= 6.6D-01, 2.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.954526 5 C s 212 -7.877388 7 Cl s
175 -6.097406 6 Cl s 214 2.218679 7 Cl py
51 -2.173188 2 S s 109 -1.971790 4 O s
233 -1.948822 8 Cl s 215 1.936501 7 Cl pz
178 -1.826553 6 Cl pz 177 1.446088 6 Cl py
Vector 75 Occ=0.000000D+00 E= 1.600279D-01
MO Center= 2.8D-01, 5.6D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 8.810119 7 Cl s 138 -6.628727 5 C s
139 3.763572 5 C px 175 -2.679456 6 Cl s
215 -2.647911 7 Cl pz 109 2.362298 4 O s
159 2.332891 6 Cl s 196 -2.093184 7 Cl s
214 -1.990293 7 Cl py 178 -1.630932 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.770243D-01
MO Center= 1.3D-01, -5.3D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.461264 5 C s 249 -23.927761 8 Cl s
139 8.268041 5 C px 250 6.351219 8 Cl px
140 -5.623480 5 C py 51 -5.445879 2 S s
175 -3.519859 6 Cl s 14 3.046543 1 O s
251 -2.464031 8 Cl py 233 2.408329 8 Cl s
Vector 77 Occ=0.000000D+00 E= 1.828808D-01
MO Center= -2.2D-01, -2.7D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 12.651930 5 C px 249 -11.574671 8 Cl s
175 6.890356 6 Cl s 109 3.914245 4 O s
212 -2.729959 7 Cl s 35 -2.099451 2 S s
178 2.034775 6 Cl pz 176 -1.971780 6 Cl px
251 -1.938359 8 Cl py 141 1.903676 5 C pz
Vector 78 Occ=0.000000D+00 E= 1.890412D-01
MO Center= -8.0D-01, 1.2D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 42.715651 5 C s 212 -19.143195 7 Cl s
175 -17.113754 6 Cl s 140 11.290586 5 C py
51 -4.962631 2 S s 139 -4.378225 5 C px
215 4.339063 7 Cl pz 178 -4.276286 6 Cl pz
109 -3.776684 4 O s 35 -3.325684 2 S s
Vector 79 Occ=0.000000D+00 E= 2.083994D-01
MO Center= -1.3D+00, -9.9D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.499086 5 C s 175 -9.763451 6 Cl s
249 -7.896089 8 Cl s 141 -4.858768 5 C pz
139 4.609983 5 C px 178 -2.007731 6 Cl pz
35 1.884528 2 S s 83 1.690559 3 O pz
212 1.541229 7 Cl s 177 1.483101 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.184823D-01
MO Center= -1.1D+00, -1.2D+00, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.396553 5 C s 175 -13.685442 6 Cl s
212 -7.454348 7 Cl s 139 -5.605468 5 C px
51 -4.906902 2 S s 178 -3.154268 6 Cl pz
141 -2.579494 5 C pz 53 2.490560 2 S py
267 2.458070 9 H s 80 -2.167961 3 O s
Vector 81 Occ=0.000000D+00 E= 2.332437D-01
MO Center= -1.3D+00, -7.4D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.973834 5 C s 175 -13.127383 6 Cl s
140 7.630808 5 C py 212 -7.579159 7 Cl s
141 -4.004426 5 C pz 178 -3.110429 6 Cl pz
109 -2.586079 4 O s 35 2.157352 2 S s
139 -2.138795 5 C px 81 1.947477 3 O px
Vector 82 Occ=0.000000D+00 E= 2.384496D-01
MO Center= -2.1D+00, -1.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.321695 5 C s 175 -13.869973 6 Cl s
212 -12.838908 7 Cl s 139 -6.444545 5 C px
140 6.420488 5 C py 109 -5.854539 4 O s
35 5.030364 2 S s 178 -3.262660 6 Cl pz
51 -3.202561 2 S s 14 -2.912390 1 O s
Vector 83 Occ=0.000000D+00 E= 2.474728D-01
MO Center= -1.4D+00, -5.1D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.621617 5 C s 249 -7.240066 8 Cl s
139 5.274835 5 C px 51 4.568144 2 S s
109 -3.502094 4 O s 14 -2.835924 1 O s
134 2.459419 5 C s 212 -1.887502 7 Cl s
54 -1.738837 2 S pz 50 -1.721524 2 S pz
Vector 84 Occ=0.000000D+00 E= 2.581103D-01
MO Center= -1.6D+00, -8.3D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.200416 5 C s 212 -9.865404 7 Cl s
51 -7.084137 2 S s 175 -4.574398 6 Cl s
140 3.848764 5 C py 14 3.084090 1 O s
139 -2.978545 5 C px 109 2.848039 4 O s
50 2.507890 2 S pz 48 -2.457840 2 S px
Vector 85 Occ=0.000000D+00 E= 2.677841D-01
MO Center= -1.2D+00, -5.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.677290 5 C s 212 -8.462969 7 Cl s
249 -7.307619 8 Cl s 51 -5.467289 2 S s
250 2.198047 8 Cl px 111 -2.178545 4 O py
109 -2.146126 4 O s 175 -1.757761 6 Cl s
141 1.734364 5 C pz 49 1.724335 2 S py
Vector 86 Occ=0.000000D+00 E= 2.794160D-01
MO Center= -9.1D-01, -2.2D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.735187 8 Cl s 140 7.357280 5 C py
175 -6.845856 6 Cl s 139 -6.624845 5 C px
109 5.123680 4 O s 48 -4.761658 2 S px
212 -3.047031 7 Cl s 14 -2.671020 1 O s
134 -2.372508 5 C s 250 -2.299315 8 Cl px
Vector 87 Occ=0.000000D+00 E= 2.854355D-01
MO Center= -1.2D+00, -4.0D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.880303 2 S s 138 -6.668473 5 C s
109 4.417796 4 O s 141 -4.422517 5 C pz
134 -3.876886 5 C s 14 -3.756997 1 O s
175 -3.248484 6 Cl s 111 3.128159 4 O py
52 2.954750 2 S px 267 -2.690555 9 H s
Vector 88 Occ=0.000000D+00 E= 2.990824D-01
MO Center= -1.0D+00, -4.0D-01, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.417692 5 C s 175 -13.575595 6 Cl s
212 -6.312039 7 Cl s 249 -6.113428 8 Cl s
14 -5.364327 1 O s 48 -4.472905 2 S px
141 -4.165280 5 C pz 50 -3.075284 2 S pz
110 -2.969572 4 O px 51 -2.762401 2 S s
Vector 89 Occ=0.000000D+00 E= 3.028110D-01
MO Center= -4.8D-01, -3.9D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.197762 5 C s 212 -9.335260 7 Cl s
249 -8.500056 8 Cl s 141 7.192715 5 C pz
139 5.924229 5 C px 175 5.347729 6 Cl s
80 4.098082 3 O s 214 2.358711 7 Cl py
267 -2.369415 9 H s 112 -2.168414 4 O pz
Vector 90 Occ=0.000000D+00 E= 3.159814D-01
MO Center= -9.4D-01, -5.7D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.571488 5 C s 249 -9.561434 8 Cl s
175 -6.648511 6 Cl s 212 -5.773788 7 Cl s
51 -5.726189 2 S s 80 5.718777 3 O s
14 -3.459749 1 O s 139 2.661113 5 C px
250 2.315621 8 Cl px 109 -2.278558 4 O s
Vector 91 Occ=0.000000D+00 E= 3.230832D-01
MO Center= -6.9D-01, -1.1D+00, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.342500 5 C s 212 -9.433435 7 Cl s
141 7.297611 5 C pz 80 -5.705443 3 O s
51 4.311025 2 S s 109 -4.286895 4 O s
267 2.364565 9 H s 112 -2.233654 4 O pz
53 -2.208853 2 S py 50 2.123936 2 S pz
Vector 92 Occ=0.000000D+00 E= 3.331461D-01
MO Center= -1.3D-01, -6.7D-02, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.610083 5 C s 175 -15.069771 6 Cl s
212 -12.397312 7 Cl s 139 -11.496786 5 C px
249 9.459653 8 Cl s 80 -9.026814 3 O s
140 7.892071 5 C py 49 -5.237205 2 S py
178 -4.139814 6 Cl pz 109 -3.941538 4 O s
Vector 93 Occ=0.000000D+00 E= 3.376113D-01
MO Center= 8.5D-01, 4.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.691826 5 C s 140 7.064063 5 C py
212 -6.738041 7 Cl s 139 -5.789720 5 C px
175 -5.077732 6 Cl s 51 3.731026 2 S s
14 -3.595593 1 O s 249 3.604303 8 Cl s
141 2.369196 5 C pz 233 2.108066 8 Cl s
Vector 94 Occ=0.000000D+00 E= 3.430630D-01
MO Center= 1.6D-01, 5.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.273830 5 C s 212 -11.918841 7 Cl s
175 -7.690936 6 Cl s 139 -7.447177 5 C px
140 6.997760 5 C py 80 -5.347192 3 O s
249 4.366824 8 Cl s 215 3.635235 7 Cl pz
109 -3.278626 4 O s 49 -2.831585 2 S py
Vector 95 Occ=0.000000D+00 E= 3.741964D-01
MO Center= 5.1D-01, -3.0D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.838842 5 C s 175 -9.113712 6 Cl s
109 -8.513200 4 O s 14 7.120271 1 O s
212 -7.001741 7 Cl s 249 -5.463123 8 Cl s
134 -3.790790 5 C s 48 3.310665 2 S px
51 -3.188176 2 S s 50 2.736608 2 S pz
Vector 96 Occ=0.000000D+00 E= 3.813938D-01
MO Center= -9.1D-01, -2.2D-01, 3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.458072 5 C s 134 3.775467 5 C s
109 -3.594561 4 O s 14 2.768396 1 O s
249 -2.536833 8 Cl s 196 -2.106841 7 Cl s
175 -2.035715 6 Cl s 48 1.930863 2 S px
141 -1.771981 5 C pz 140 -1.750781 5 C py
Vector 97 Occ=0.000000D+00 E= 3.935917D-01
MO Center= 4.2D-01, 6.7D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.260524 5 C s 175 -11.075556 6 Cl s
212 -9.938791 7 Cl s 134 9.683736 5 C s
109 -6.587094 4 O s 249 -6.593691 8 Cl s
51 -5.245610 2 S s 159 -3.165145 6 Cl s
130 -2.663881 5 C s 174 -2.550198 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.969754D-01
MO Center= 5.2D-01, 1.0D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.424872 5 C s 212 -8.629158 7 Cl s
175 -6.690410 6 Cl s 109 -5.825847 4 O s
80 5.408010 3 O s 267 -4.061981 9 H s
249 -3.498200 8 Cl s 134 2.680886 5 C s
83 -2.387367 3 O pz 233 -2.282953 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.123900D-01
MO Center= -1.2D-01, 6.1D-01, 4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.820701 5 C s 212 -8.701820 7 Cl s
80 -8.003334 3 O s 139 -7.157856 5 C px
175 -5.928934 6 Cl s 134 4.433264 5 C s
249 4.161658 8 Cl s 109 -3.867917 4 O s
49 -3.763918 2 S py 140 3.662054 5 C py
Vector 100 Occ=0.000000D+00 E= 4.172891D-01
MO Center= 8.7D-01, 4.9D-01, 2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.064655 5 C s 134 3.223811 5 C s
175 -3.064353 6 Cl s 249 -2.665290 8 Cl s
141 -2.506881 5 C pz 80 -2.193054 3 O s
137 2.131801 5 C pz 51 -2.087452 2 S s
35 1.960762 2 S s 267 1.680084 9 H s
Vector 101 Occ=0.000000D+00 E= 4.198575D-01
MO Center= 1.3D+00, 4.8D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.826197 5 C s 134 6.346864 5 C s
109 -4.812759 4 O s 249 -2.990060 8 Cl s
212 -2.963912 7 Cl s 233 -2.956006 8 Cl s
175 -2.388033 6 Cl s 14 2.128463 1 O s
159 -2.096820 6 Cl s 111 -2.041840 4 O py
Vector 102 Occ=0.000000D+00 E= 4.288209D-01
MO Center= 1.1D+00, 7.9D-02, -7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.443262 5 C s 80 -3.461027 3 O s
175 -2.842210 6 Cl s 212 -2.749740 7 Cl s
134 2.206682 5 C s 35 2.153897 2 S s
51 -1.744910 2 S s 109 -1.667128 4 O s
248 1.433921 8 Cl pz 110 -1.404826 4 O px
Vector 103 Occ=0.000000D+00 E= 4.333510D-01
MO Center= 1.2D+00, 6.7D-01, -4.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -2.116352 5 C s 249 -2.082854 8 Cl s
139 2.050044 5 C px 80 2.007548 3 O s
212 1.999198 7 Cl s 140 -1.135281 5 C py
252 -1.123558 8 Cl pz 173 -1.031683 6 Cl py
177 0.984602 6 Cl py 178 0.987566 6 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.371152D-01
MO Center= 1.1D+00, 2.9D-01, 6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.679581 8 Cl s 139 -4.557486 5 C px
110 -2.578440 4 O px 233 -2.194555 8 Cl s
51 -2.074689 2 S s 250 -1.857570 8 Cl px
80 -1.816711 3 O s 48 -1.416794 2 S px
14 -1.308743 1 O s 213 1.306275 7 Cl px
Vector 105 Occ=0.000000D+00 E= 4.460455D-01
MO Center= 1.2D+00, -8.6D-02, 8.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.309967 5 C s 80 -3.788938 3 O s
138 2.835515 5 C s 267 2.657993 9 H s
110 -2.354634 4 O px 140 2.207398 5 C py
111 -1.707031 4 O py 14 -1.620749 1 O s
212 -1.549614 7 Cl s 105 -1.249584 4 O s
Vector 106 Occ=0.000000D+00 E= 4.498551D-01
MO Center= 7.9D-01, 5.2D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.921910 5 C s 139 3.875095 5 C px
249 -3.468350 8 Cl s 267 2.800073 9 H s
175 -2.294442 6 Cl s 109 2.271585 4 O s
212 2.242119 7 Cl s 138 2.226305 5 C s
110 -2.159491 4 O px 80 -1.943086 3 O s
Vector 107 Occ=0.000000D+00 E= 4.625120D-01
MO Center= 2.9D-01, 2.3D-01, -2.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.696566 5 C s 212 -8.885914 7 Cl s
134 6.670233 5 C s 14 5.883662 1 O s
109 -5.761950 4 O s 80 -4.299362 3 O s
175 -4.252045 6 Cl s 249 -3.717528 8 Cl s
50 3.287214 2 S pz 111 -3.071566 4 O py
Vector 108 Occ=0.000000D+00 E= 4.703512D-01
MO Center= 9.2D-01, 5.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.091172 5 C s 159 -3.051712 6 Cl s
134 -2.823753 5 C s 35 2.802723 2 S s
196 -2.420418 7 Cl s 212 -2.053955 7 Cl s
249 -2.022672 8 Cl s 139 -1.468432 5 C px
158 1.142352 6 Cl s 109 -1.067549 4 O s
Vector 109 Occ=0.000000D+00 E= 4.757060D-01
MO Center= 1.8D-01, 4.8D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.891551 5 C s 138 -3.071488 5 C s
139 -2.589401 5 C px 175 2.231537 6 Cl s
140 -2.122725 5 C py 159 2.104725 6 Cl s
35 -2.071947 2 S s 267 2.063483 9 H s
249 1.997572 8 Cl s 80 -1.923461 3 O s
Vector 110 Occ=0.000000D+00 E= 4.807273D-01
MO Center= 4.9D-01, -4.1D-02, -6.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.023058 8 Cl s 175 -7.240224 6 Cl s
14 -6.896175 1 O s 212 -6.366580 7 Cl s
140 5.951603 5 C py 109 5.575557 4 O s
134 -5.486768 5 C s 139 -4.828513 5 C px
138 3.914521 5 C s 233 -3.469400 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.875288D-01
MO Center= -3.4D-01, 1.5D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.592685 5 C s 35 -6.805559 2 S s
14 6.017658 1 O s 175 -4.621118 6 Cl s
51 -4.477875 2 S s 212 -3.708238 7 Cl s
50 3.203861 2 S pz 249 -3.218960 8 Cl s
80 2.489346 3 O s 196 -2.457956 7 Cl s
Vector 112 Occ=0.000000D+00 E= 5.006576D-01
MO Center= -5.4D-02, -4.0D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.155825 5 C s 212 -9.240926 7 Cl s
140 4.685106 5 C py 109 -3.987467 4 O s
139 -3.560372 5 C px 267 -3.274491 9 H s
159 -2.898589 6 Cl s 141 2.644297 5 C pz
14 2.536021 1 O s 50 2.280985 2 S pz
center of mass
--------------
x = 0.02197215 y = 0.05533657 z = -0.01243151
moments of inertia (a.u.)
------------------
1422.775649316064 -456.131728828635 110.505597238090
-456.131728828635 2479.230291702650 114.342210509424
110.505597238090 114.342210509424 2571.830337609958
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.479824 1.568597 1.568597 -3.617018
1 0 1 0 -0.304757 -0.816931 -0.816931 1.329105
1 0 0 1 0.335086 0.288267 0.288267 -0.241447
2 2 0 0 -51.848726 -479.779960 -479.779960 907.711195
2 1 1 0 2.763241 -117.996451 -117.996451 238.756143
2 1 0 1 -2.348728 27.528920 27.528920 -57.406568
2 0 2 0 -51.336715 -217.340512 -217.340512 383.344309
2 0 1 1 0.432132 30.067269 30.067269 -59.702405
2 0 0 2 -55.908072 -190.833757 -190.833757 325.759442
Line search:
step= 1.00 grad=-5.1D-03 hess= 2.2D-03 energy= -2043.312136 mode=downhill
new step= 1.15 predicted energy= -2043.312188
--------
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 O 8.0000 -2.48401456 -0.51694176 -0.90048620
2 S 16.0000 -1.81074056 -0.44587755 0.37358793
3 O 8.0000 -2.00857187 -1.89576109 1.12151261
4 O 8.0000 -0.12602932 -0.76017066 0.11337258
5 C 6.0000 0.78509700 0.24672901 -0.09086916
6 Cl 17.0000 0.48588090 1.13670610 -1.61656942
7 Cl 17.0000 0.77530754 1.43967728 1.26055108
8 Cl 17.0000 2.38644195 -0.55830826 -0.16459560
9 H 1.0000 -2.56240516 -2.44037838 0.54042894
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 784.4169770368
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.3313628616 1.5689333788 -0.3829042282
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 48.8
Time prior to 1st pass: 48.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3121364673 -2.83D+03 1.89D-04 4.45D-04 49.8
d= 0,ls=0.0,diis 2 -2043.3122113613 -7.49D-05 5.34D-05 7.03D-05 50.9
d= 0,ls=0.0,diis 3 -2043.3122019375 9.42D-06 3.10D-05 1.80D-04 51.9
d= 0,ls=0.0,diis 4 -2043.3122179686 -1.60D-05 8.20D-06 4.45D-06 52.9
d= 0,ls=0.0,diis 5 -2043.3122183320 -3.63D-07 2.71D-06 9.70D-07 53.9
Total DFT energy = -2043.312218332018
One electron energy = -4380.744979880665
Coulomb energy = 1695.053064045856
Exchange-Corr. energy = -142.037279534045
Nuclear repulsion energy = 784.416977036836
Numeric. integr. density = 97.999997057283
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.086755D+00
MO Center= -1.8D+00, -4.4D-01, 3.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.504438 2 S pz 40 0.494881 2 S py
38 0.270229 2 S pz 37 0.265042 2 S py
Vector 25 Occ=2.000000D+00 E=-1.170474D+00
MO Center= -1.5D+00, -8.7D-01, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331293 2 S s 101 0.262108 4 O s
6 0.259603 1 O s 72 0.256325 3 O s
33 -0.185321 2 S s 105 0.172320 4 O s
10 0.168467 1 O s 76 0.165352 3 O s
Vector 26 Occ=2.000000D+00 E=-1.107935D+00
MO Center= -5.9D-01, -6.8D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.407948 4 O s 105 0.255619 4 O s
72 -0.219273 3 O s 130 0.219752 5 C s
6 -0.174314 1 O s
Vector 27 Occ=2.000000D+00 E=-1.070033D+00
MO Center= -2.2D+00, -1.2D+00, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.402485 3 O s 6 0.366574 1 O s
76 -0.241078 3 O s 10 0.205592 1 O s
138 0.167893 5 C s
Vector 28 Occ=2.000000D+00 E=-9.304551D-01
MO Center= 8.6D-01, 3.9D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.318033 6 Cl s 195 0.309346 7 Cl s
232 0.309331 8 Cl s 130 0.287033 5 C s
101 -0.201814 4 O s 138 -0.179181 5 C s
157 -0.178347 6 Cl s 231 -0.175749 8 Cl s
194 -0.174134 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.562933D-01
MO Center= 1.6D+00, 1.6D-01, 6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.560046 8 Cl s 195 -0.370208 7 Cl s
231 -0.308935 8 Cl s 158 -0.216784 6 Cl s
194 0.205428 7 Cl s 233 0.201151 8 Cl s
230 -0.170507 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.539717D-01
MO Center= 6.6D-01, 1.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.535085 6 Cl s 195 -0.453778 7 Cl s
157 -0.297454 6 Cl s 194 0.252720 7 Cl s
159 0.204746 6 Cl s 196 -0.176690 7 Cl s
156 -0.164154 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.560517D-01
MO Center= -9.9D-01, -7.9D-01, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.445580 2 S s 33 -0.216408 2 S s
232 0.201378 8 Cl s 6 -0.198700 1 O s
102 -0.165746 4 O px 130 -0.154709 5 C s
Vector 32 Occ=2.000000D+00 E=-6.438332D-01
MO Center= -4.4D-01, -4.6D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.346360 5 C s 34 0.227216 2 S s
232 -0.194619 8 Cl s 195 -0.180104 7 Cl s
138 -0.167199 5 C s 74 0.163909 3 O py
158 -0.162717 6 Cl s 101 -0.154572 4 O s
Vector 33 Occ=2.000000D+00 E=-5.811861D-01
MO Center= -7.3D-01, -3.6D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.241192 5 C s 130 -0.192948 5 C s
74 0.177457 3 O py 158 0.164292 6 Cl s
Vector 34 Occ=2.000000D+00 E=-5.568915D-01
MO Center= -9.1D-01, -3.3D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.396859 5 C s 10 -0.236930 1 O s
34 0.226107 2 S s 6 -0.181502 1 O s
130 -0.171224 5 C s 35 0.156625 2 S s
45 -0.155938 2 S px
Vector 35 Occ=2.000000D+00 E=-5.335820D-01
MO Center= -4.6D-01, -4.7D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.155672 2 S py 10 0.152968 1 O s
Vector 36 Occ=2.000000D+00 E=-5.189235D-01
MO Center= 3.6D-01, 2.0D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.207036 5 C pz 104 0.166159 4 O pz
171 -0.164409 6 Cl pz 207 -0.157129 7 Cl py
Vector 37 Occ=2.000000D+00 E=-4.984419D-01
MO Center= -7.6D-01, -7.4D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.291080 5 C s 46 0.232011 2 S py
75 0.190036 3 O pz 243 -0.180501 8 Cl px
76 0.169634 3 O s 8 0.153177 1 O py
Vector 38 Occ=2.000000D+00 E=-4.594793D-01
MO Center= -1.8D+00, -6.8D-01, -5.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.235741 1 O px 47 -0.232282 2 S pz
11 0.189219 1 O px 73 0.181317 3 O px
76 0.165688 3 O s 3 0.159946 1 O px
77 0.154103 3 O px
Vector 39 Occ=2.000000D+00 E=-4.454751D-01
MO Center= -4.2D-01, -3.4D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.187266 2 S px 105 0.188175 4 O s
103 -0.187091 4 O py 9 0.179458 1 O pz
107 -0.173637 4 O py 243 0.163265 8 Cl px
208 -0.159570 7 Cl pz 101 0.158592 4 O s
Vector 40 Occ=2.000000D+00 E=-4.056224D-01
MO Center= -9.2D-01, -9.2D-01, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.241487 3 O px 77 0.226444 3 O px
104 0.189592 4 O pz 108 0.177193 4 O pz
69 0.165873 3 O px
Vector 41 Occ=2.000000D+00 E=-3.900471D-01
MO Center= -8.9D-01, -4.5D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197991 1 O py 169 -0.190224 6 Cl px
75 -0.189109 3 O pz 12 0.186647 1 O py
79 -0.179496 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.746380D-01
MO Center= 3.6D-02, -6.5D-02, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.275517 7 Cl px 244 0.176934 8 Cl py
197 -0.173073 7 Cl px 209 0.171817 7 Cl px
7 -0.163047 1 O px 243 0.154783 8 Cl px
11 -0.151944 1 O px
Vector 43 Occ=2.000000D+00 E=-3.648394D-01
MO Center= 6.3D-01, 8.3D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.305721 7 Cl py 170 0.300114 6 Cl py
198 -0.191190 7 Cl py 161 -0.187734 6 Cl py
210 0.183091 7 Cl py 138 -0.179961 5 C s
173 0.176861 6 Cl py 169 0.161809 6 Cl px
244 0.153708 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.608007D-01
MO Center= 3.0D-01, 6.0D-02, -5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.264515 8 Cl pz 169 -0.226107 6 Cl px
207 0.176709 7 Cl py 236 -0.164825 8 Cl pz
8 -0.163388 1 O py 248 0.163663 8 Cl pz
243 -0.158597 8 Cl px 12 -0.155883 1 O py
171 0.153711 6 Cl pz
Vector 45 Occ=2.000000D+00 E=-3.544857D-01
MO Center= 1.0D-01, -2.4D-02, -2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.220337 4 O pz 108 0.220314 4 O pz
171 0.208447 6 Cl pz 245 0.200571 8 Cl pz
208 0.191473 7 Cl pz 206 0.169557 7 Cl px
7 0.165874 1 O px 11 0.159594 1 O px
100 0.152029 4 O pz
Vector 46 Occ=2.000000D+00 E=-3.339022D-01
MO Center= 1.3D+00, 3.2D-01, 7.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.398628 8 Cl py 206 -0.318668 7 Cl px
247 0.262771 8 Cl py 235 -0.245826 8 Cl py
169 -0.218401 6 Cl px 209 -0.215900 7 Cl px
197 0.196276 7 Cl px 241 0.186916 8 Cl py
138 -0.172539 5 C s
Vector 47 Occ=2.000000D+00 E=-3.284914D-01
MO Center= 6.9D-01, 7.2D-01, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.325928 6 Cl px 245 0.221683 8 Cl pz
172 0.220362 6 Cl px 170 0.217505 6 Cl py
160 -0.199777 6 Cl px 208 0.185691 7 Cl pz
207 -0.180153 7 Cl py 108 -0.173311 4 O pz
206 -0.167757 7 Cl px 104 -0.164316 4 O pz
Vector 48 Occ=2.000000D+00 E=-3.210839D-01
MO Center= 5.2D-02, 1.0D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -0.217393 6 Cl py 35 0.209816 2 S s
245 0.203147 8 Cl pz 208 -0.176065 7 Cl pz
243 0.154936 8 Cl px 8 -0.150575 1 O py
Vector 49 Occ=2.000000D+00 E=-3.176591D-01
MO Center= 4.9D-03, 8.1D-02, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.263217 8 Cl pz 35 -0.234113 2 S s
206 -0.179640 7 Cl px 248 0.179419 8 Cl pz
170 -0.163548 6 Cl py 207 0.162532 7 Cl py
8 0.161411 1 O py 236 -0.159949 8 Cl pz
12 0.157332 1 O py
Vector 50 Occ=0.000000D+00 E=-6.820985D-02
MO Center= 4.2D-01, 5.1D-01, 2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.888304 5 C s 212 -1.425630 7 Cl s
175 -1.375647 6 Cl s 249 -1.317302 8 Cl s
134 0.616401 5 C s 140 0.531903 5 C py
139 0.501566 5 C px 130 0.454303 5 C s
178 -0.415853 6 Cl pz 215 0.409044 7 Cl pz
Vector 51 Occ=0.000000D+00 E=-5.922086D-02
MO Center= -5.7D-01, -4.2D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.400157 5 C s 249 -1.066570 8 Cl s
48 0.725379 2 S px 45 0.470312 2 S px
139 0.468964 5 C px 109 -0.452019 4 O s
134 0.426928 5 C s 250 0.385824 8 Cl px
246 0.278413 8 Cl px 80 0.269289 3 O s
Vector 52 Occ=0.000000D+00 E=-3.844877D-02
MO Center= -1.2D+00, -4.2D-01, 5.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.285702 5 C s 212 -1.161513 7 Cl s
80 0.809877 3 O s 14 -0.712789 1 O s
140 0.682259 5 C py 50 -0.651535 2 S pz
49 0.559560 2 S py 175 -0.558414 6 Cl s
268 -0.538885 9 H s 51 0.522671 2 S s
Vector 53 Occ=0.000000D+00 E=-1.917177D-02
MO Center= -4.5D-01, -1.4D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.728023 6 Cl s 249 -0.900448 8 Cl s
141 0.863345 5 C pz 139 0.677557 5 C px
140 -0.680085 5 C py 268 0.646215 9 H s
138 -0.628810 5 C s 178 0.551026 6 Cl pz
137 0.435061 5 C pz 177 -0.350177 6 Cl py
Vector 54 Occ=0.000000D+00 E=-1.438528D-02
MO Center= -8.5D-01, -1.2D+00, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.574002 5 C s 175 -1.179367 6 Cl s
268 0.988711 9 H s 249 0.939229 8 Cl s
139 -0.797517 5 C px 212 -0.791770 7 Cl s
109 -0.619241 4 O s 140 0.574905 5 C py
178 -0.489232 6 Cl pz 267 0.451556 9 H s
Vector 55 Occ=0.000000D+00 E= 3.387393D-03
MO Center= -7.8D-01, 2.7D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.220123 8 Cl s 212 -1.793084 7 Cl s
139 -1.521341 5 C px 140 1.135718 5 C py
14 0.881323 1 O s 141 0.728383 5 C pz
250 -0.731481 8 Cl px 50 0.676832 2 S pz
215 0.541902 7 Cl pz 80 -0.492743 3 O s
Vector 56 Occ=0.000000D+00 E= 1.539507D-02
MO Center= 3.9D-01, 7.3D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.682317 8 Cl s 139 -2.237826 5 C px
51 -2.073976 2 S s 140 1.245532 5 C py
175 -1.246117 6 Cl s 134 1.079907 5 C s
138 -0.992449 5 C s 250 -0.977418 8 Cl px
52 -0.665553 2 S px 214 -0.525904 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.786312D-02
MO Center= -3.4D-01, 3.5D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.756438 1 O s 51 -0.753002 2 S s
54 0.716073 2 S pz 212 -0.671260 7 Cl s
178 0.658542 6 Cl pz 140 0.616285 5 C py
134 0.512131 5 C s 139 0.513323 5 C px
48 0.490386 2 S px 35 -0.479141 2 S s
Vector 58 Occ=0.000000D+00 E= 3.340613D-02
MO Center= -9.8D-01, -6.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.220570 5 C s 139 -2.288032 5 C px
212 -1.686084 7 Cl s 249 1.639234 8 Cl s
52 -1.499965 2 S px 175 -1.416674 6 Cl s
35 1.346571 2 S s 109 -1.263874 4 O s
49 -0.848024 2 S py 251 0.808189 8 Cl py
Vector 59 Occ=0.000000D+00 E= 5.068828D-02
MO Center= 4.9D-01, 2.6D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.271215 6 Cl s 139 -1.151263 5 C px
212 -0.933449 7 Cl s 178 0.916128 6 Cl pz
138 0.874023 5 C s 54 0.840481 2 S pz
51 -0.822925 2 S s 250 0.708642 8 Cl px
50 -0.679707 2 S pz 52 -0.672989 2 S px
Vector 60 Occ=0.000000D+00 E= 5.787060D-02
MO Center= 3.6D-01, 5.4D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.581664 5 C s 51 3.537805 2 S s
212 2.934461 7 Cl s 139 2.122117 5 C px
214 -1.380089 7 Cl py 249 -1.220733 8 Cl s
268 -1.225715 9 H s 215 -1.025471 7 Cl pz
141 -0.870927 5 C pz 14 -0.805069 1 O s
Vector 61 Occ=0.000000D+00 E= 6.210537D-02
MO Center= 5.8D-01, -4.3D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.504804 5 C s 51 -4.995347 2 S s
175 -3.478814 6 Cl s 139 -3.374850 5 C px
212 -2.686493 7 Cl s 52 -2.185151 2 S px
14 1.729129 1 O s 109 -1.193504 4 O s
178 -1.190805 6 Cl pz 250 1.195596 8 Cl px
Vector 62 Occ=0.000000D+00 E= 7.271857D-02
MO Center= -1.6D+00, -9.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.476616 2 S s 268 -1.679143 9 H s
54 -1.567892 2 S pz 52 -1.234149 2 S px
53 -1.134001 2 S py 139 1.033540 5 C px
267 1.030088 9 H s 48 1.001257 2 S px
80 -0.983590 3 O s 249 -0.883933 8 Cl s
Vector 63 Occ=0.000000D+00 E= 8.097468D-02
MO Center= -1.4D-01, 4.6D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.071640 5 C s 140 4.316705 5 C py
212 -3.983075 7 Cl s 175 -2.961367 6 Cl s
249 2.651447 8 Cl s 139 -2.414336 5 C px
53 -2.071273 2 S py 178 -1.576179 6 Cl pz
215 1.522079 7 Cl pz 51 1.095215 2 S s
Vector 64 Occ=0.000000D+00 E= 8.916397D-02
MO Center= -7.9D-01, -3.6D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.011328 5 C s 51 -4.235439 2 S s
212 -3.112092 7 Cl s 175 -2.351335 6 Cl s
268 2.305399 9 H s 53 2.243239 2 S py
140 2.146042 5 C py 215 1.265418 7 Cl pz
178 -1.108630 6 Cl pz 249 -0.782313 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.476101D-02
MO Center= 5.9D-01, 1.1D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.948745 6 Cl s 141 3.085722 5 C pz
212 -2.079372 7 Cl s 139 1.930936 5 C px
138 -1.581765 5 C s 249 -1.287550 8 Cl s
267 0.936465 9 H s 51 0.825584 2 S s
54 -0.817291 2 S pz 178 0.744466 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 9.827538D-02
MO Center= 2.7D-01, -2.0D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.937980 5 C s 212 -5.476163 7 Cl s
51 -5.338630 2 S s 175 -3.870653 6 Cl s
52 -2.853101 2 S px 249 -2.575339 8 Cl s
140 2.021965 5 C py 251 -1.588840 8 Cl py
14 1.520126 1 O s 178 -1.382503 6 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.034058D-01
MO Center= 8.1D-01, 6.5D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.177707 6 Cl s 249 4.670080 8 Cl s
141 4.602993 5 C pz 138 -4.422697 5 C s
139 -3.943691 5 C px 51 -3.550230 2 S s
212 -1.410519 7 Cl s 176 1.359784 6 Cl px
267 1.121100 9 H s 252 -1.054376 8 Cl pz
Vector 68 Occ=0.000000D+00 E= 1.085303D-01
MO Center= 1.2D+00, 4.9D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.605211 5 C s 212 -8.301032 7 Cl s
249 -6.945186 8 Cl s 139 6.607166 5 C px
51 4.153389 2 S s 140 3.534849 5 C py
141 3.214028 5 C pz 251 -1.763833 8 Cl py
215 1.724392 7 Cl pz 214 1.632660 7 Cl py
Vector 69 Occ=0.000000D+00 E= 1.164304D-01
MO Center= 5.9D-01, -1.9D-01, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.253894 5 C s 175 -8.941378 6 Cl s
212 -5.043082 7 Cl s 249 -4.376784 8 Cl s
140 3.780014 5 C py 141 -3.194521 5 C pz
178 -2.273449 6 Cl pz 250 2.018597 8 Cl px
215 1.731967 7 Cl pz 176 -1.720852 6 Cl px
Vector 70 Occ=0.000000D+00 E= 1.208321D-01
MO Center= 7.8D-01, 3.6D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.066984 5 C s 175 -7.349446 6 Cl s
249 -6.008714 8 Cl s 141 -3.925765 5 C pz
139 3.270393 5 C px 178 -2.029602 6 Cl pz
252 2.024763 8 Cl pz 212 -1.692816 7 Cl s
213 -1.459157 7 Cl px 51 1.441027 2 S s
Vector 71 Occ=0.000000D+00 E= 1.241761D-01
MO Center= 4.5D-01, 9.5D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.699759 5 C s 175 -6.806830 6 Cl s
141 -4.644078 5 C pz 249 -3.176581 8 Cl s
177 2.732459 6 Cl py 214 -1.526796 7 Cl py
215 1.531854 7 Cl pz 51 0.866023 2 S s
159 0.823870 6 Cl s 213 0.814640 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.268609D-01
MO Center= -1.8D-01, -4.2D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.800975 5 C s 212 -7.844760 7 Cl s
249 -6.661916 8 Cl s 141 5.973928 5 C pz
139 2.570220 5 C px 214 2.462049 7 Cl py
250 1.990031 8 Cl px 252 -1.405762 8 Cl pz
51 1.397506 2 S s 267 -1.304587 9 H s
Vector 73 Occ=0.000000D+00 E= 1.306793D-01
MO Center= 1.8D-01, 5.5D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.935590 5 C s 212 -9.340493 7 Cl s
140 7.278262 5 C py 175 -7.177035 6 Cl s
139 -3.895979 5 C px 249 3.757931 8 Cl s
51 3.174028 2 S s 178 -2.658734 6 Cl pz
213 2.261385 7 Cl px 215 1.735850 7 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.501987D-01
MO Center= 6.5D-01, 2.8D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.265044 5 C s 212 -7.913356 7 Cl s
175 -6.131634 6 Cl s 214 2.217039 7 Cl py
51 -2.123498 2 S s 109 -1.951326 4 O s
215 1.947971 7 Cl pz 233 -1.923934 8 Cl s
178 -1.823946 6 Cl pz 177 1.450498 6 Cl py
Vector 75 Occ=0.000000D+00 E= 1.600366D-01
MO Center= 2.7D-01, 5.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 8.794543 7 Cl s 138 -6.879573 5 C s
139 3.680252 5 C px 215 -2.669118 7 Cl pz
175 -2.506784 6 Cl s 109 2.332253 4 O s
159 2.328325 6 Cl s 196 -2.078303 7 Cl s
214 -1.964342 7 Cl py 178 -1.608393 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.769391D-01
MO Center= 1.5D-01, -5.1D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.434998 5 C s 249 -24.316297 8 Cl s
139 8.776652 5 C px 250 6.412275 8 Cl px
140 -5.508725 5 C py 51 -5.322061 2 S s
175 -3.329942 6 Cl s 14 3.092842 1 O s
251 -2.512551 8 Cl py 233 2.438052 8 Cl s
Vector 77 Occ=0.000000D+00 E= 1.833549D-01
MO Center= -2.7D-01, -3.3D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 12.460695 5 C px 249 -10.790646 8 Cl s
175 7.378619 6 Cl s 109 4.080293 4 O s
212 -2.209808 7 Cl s 178 2.134938 6 Cl pz
35 -2.006041 2 S s 176 -1.901641 6 Cl px
141 1.883931 5 C pz 251 -1.820779 8 Cl py
Vector 78 Occ=0.000000D+00 E= 1.889184D-01
MO Center= -8.0D-01, 1.1D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 42.471251 5 C s 212 -19.289703 7 Cl s
175 -16.767758 6 Cl s 140 11.284781 5 C py
51 -4.925975 2 S s 215 4.346228 7 Cl pz
178 -4.179202 6 Cl pz 139 -4.108426 5 C px
109 -3.698372 4 O s 35 -3.436549 2 S s
Vector 79 Occ=0.000000D+00 E= 2.078617D-01
MO Center= -1.3D+00, -9.4D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.519514 5 C s 175 -10.618375 6 Cl s
249 -8.178570 8 Cl s 141 -4.861695 5 C pz
139 4.572983 5 C px 178 -2.214061 6 Cl pz
35 1.791703 2 S s 83 1.664422 3 O pz
177 1.564501 6 Cl py 213 -1.388140 7 Cl px
Vector 80 Occ=0.000000D+00 E= 2.179874D-01
MO Center= -1.1D+00, -1.2D+00, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.962171 5 C s 175 -13.492141 6 Cl s
212 -7.465834 7 Cl s 139 -5.823755 5 C px
51 -4.895495 2 S s 178 -3.112297 6 Cl pz
53 2.478184 2 S py 141 -2.480092 5 C pz
267 2.472249 9 H s 109 -2.212707 4 O s
Vector 81 Occ=0.000000D+00 E= 2.329487D-01
MO Center= -1.3D+00, -7.7D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.202436 5 C s 175 -12.271917 6 Cl s
140 7.329541 5 C py 212 -6.962768 7 Cl s
141 -3.932196 5 C pz 178 -2.898608 6 Cl pz
109 -2.167622 4 O s 81 1.902812 3 O px
35 1.841403 2 S s 110 1.797491 4 O px
Vector 82 Occ=0.000000D+00 E= 2.382537D-01
MO Center= -2.1D+00, -1.3D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.028261 5 C s 175 -14.257174 6 Cl s
212 -13.085409 7 Cl s 140 6.737926 5 C py
139 -6.560319 5 C px 109 -5.904014 4 O s
35 5.078813 2 S s 51 -3.354627 2 S s
178 -3.349166 6 Cl pz 52 -2.842033 2 S px
Vector 83 Occ=0.000000D+00 E= 2.470235D-01
MO Center= -1.4D+00, -5.0D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.229348 5 C s 249 -7.485684 8 Cl s
139 5.222830 5 C px 51 4.412814 2 S s
109 -3.694123 4 O s 14 -2.845637 1 O s
134 2.448854 5 C s 212 -2.385591 7 Cl s
50 -1.793972 2 S pz 111 -1.745627 4 O py
Vector 84 Occ=0.000000D+00 E= 2.575544D-01
MO Center= -1.5D+00, -8.7D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.207767 5 C s 212 -9.476236 7 Cl s
51 -6.781177 2 S s 175 -4.503492 6 Cl s
140 3.870024 5 C py 14 3.051482 1 O s
109 2.954643 4 O s 139 -2.963876 5 C px
50 2.509296 2 S pz 48 -2.477301 2 S px
Vector 85 Occ=0.000000D+00 E= 2.674737D-01
MO Center= -1.2D+00, -5.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.024156 5 C s 212 -8.635374 7 Cl s
249 -7.538786 8 Cl s 51 -5.685965 2 S s
250 2.253177 8 Cl px 109 -2.180840 4 O s
111 -2.187148 4 O py 49 1.827829 2 S py
141 1.833819 5 C pz 214 1.669283 7 Cl py
Vector 86 Occ=0.000000D+00 E= 2.792260D-01
MO Center= -9.2D-01, -2.1D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.474527 8 Cl s 140 7.389962 5 C py
175 -7.225373 6 Cl s 139 -6.708762 5 C px
109 4.978044 4 O s 48 -4.817523 2 S px
212 -3.270212 7 Cl s 14 -2.838857 1 O s
134 -2.393149 5 C s 250 -2.218503 8 Cl px
Vector 87 Occ=0.000000D+00 E= 2.851715D-01
MO Center= -1.2D+00, -4.2D-01, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.896561 2 S s 138 -6.136540 5 C s
109 4.294301 4 O s 141 -4.235034 5 C pz
134 -3.911590 5 C s 14 -3.816058 1 O s
111 3.117608 4 O py 175 -3.073124 6 Cl s
52 2.960147 2 S px 267 -2.703394 9 H s
Vector 88 Occ=0.000000D+00 E= 2.987633D-01
MO Center= -1.0D+00, -4.0D-01, 9.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.744177 5 C s 175 -13.577723 6 Cl s
249 -5.844674 8 Cl s 212 -5.781940 7 Cl s
14 -5.225799 1 O s 141 -4.431379 5 C pz
48 -4.401854 2 S px 50 -3.026952 2 S pz
110 -2.953308 4 O px 51 -2.915320 2 S s
Vector 89 Occ=0.000000D+00 E= 3.028740D-01
MO Center= -4.3D-01, -3.8D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.644883 5 C s 212 -9.525418 7 Cl s
249 -8.646477 8 Cl s 141 6.890644 5 C pz
139 5.726661 5 C px 175 4.531522 6 Cl s
80 4.015285 3 O s 214 2.387890 7 Cl py
267 -2.276376 9 H s 112 -2.104314 4 O pz
Vector 90 Occ=0.000000D+00 E= 3.158927D-01
MO Center= -9.4D-01, -6.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.209282 5 C s 249 -9.546691 8 Cl s
175 -6.671219 6 Cl s 80 5.959134 3 O s
51 -5.762534 2 S s 212 -5.555213 7 Cl s
14 -3.492360 1 O s 139 2.737483 5 C px
250 2.319563 8 Cl px 110 -2.160716 4 O px
Vector 91 Occ=0.000000D+00 E= 3.222196D-01
MO Center= -7.5D-01, -1.1D+00, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.877573 5 C s 212 -9.810387 7 Cl s
141 7.266566 5 C pz 80 -5.463963 3 O s
109 -4.459622 4 O s 51 3.964795 2 S s
267 2.376523 9 H s 112 -2.248359 4 O pz
53 -2.180093 2 S py 50 2.121963 2 S pz
Vector 92 Occ=0.000000D+00 E= 3.330289D-01
MO Center= -1.5D-01, -8.2D-02, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.262469 5 C s 175 -15.387151 6 Cl s
212 -12.801436 7 Cl s 139 -11.751660 5 C px
249 9.542463 8 Cl s 80 -9.143599 3 O s
140 8.214047 5 C py 49 -5.304423 2 S py
178 -4.218034 6 Cl pz 109 -4.045691 4 O s
Vector 93 Occ=0.000000D+00 E= 3.378580D-01
MO Center= 8.8D-01, 4.4D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.011495 5 C s 140 6.808708 5 C py
212 -6.349914 7 Cl s 139 -5.513287 5 C px
175 -4.627966 6 Cl s 51 3.720726 2 S s
14 -3.609918 1 O s 249 3.301694 8 Cl s
141 2.286402 5 C pz 233 2.194249 8 Cl s
Vector 94 Occ=0.000000D+00 E= 3.432071D-01
MO Center= 2.1D-01, 5.9D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.559440 5 C s 212 -11.538110 7 Cl s
175 -7.362183 6 Cl s 139 -7.264460 5 C px
140 6.751735 5 C py 80 -5.212040 3 O s
249 4.325031 8 Cl s 215 3.577697 7 Cl pz
109 -3.132147 4 O s 49 -2.756200 2 S py
Vector 95 Occ=0.000000D+00 E= 3.739511D-01
MO Center= 5.2D-01, -2.8D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.580028 5 C s 175 -9.446345 6 Cl s
109 -8.534418 4 O s 212 -7.310190 7 Cl s
14 6.968660 1 O s 249 -5.438021 8 Cl s
134 -3.746414 5 C s 51 -3.261077 2 S s
48 3.162017 2 S px 50 2.699549 2 S pz
Vector 96 Occ=0.000000D+00 E= 3.811725D-01
MO Center= -9.0D-01, -2.3D-01, 1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.288551 5 C s 109 -3.608642 4 O s
134 3.593212 5 C s 14 2.945272 1 O s
249 -2.597676 8 Cl s 175 -2.015675 6 Cl s
196 -2.011030 7 Cl s 48 1.971921 2 S px
141 -1.889953 5 C pz 140 -1.768024 5 C py
Vector 97 Occ=0.000000D+00 E= 3.938345D-01
MO Center= 4.4D-01, 6.3D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.263695 5 C s 175 -11.431290 6 Cl s
212 -10.440450 7 Cl s 134 9.945911 5 C s
109 -6.906259 4 O s 249 -6.690884 8 Cl s
51 -5.191767 2 S s 159 -3.240591 6 Cl s
130 -2.740863 5 C s 174 -2.567834 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.972157D-01
MO Center= 4.8D-01, 1.4D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.860357 5 C s 212 -8.078873 7 Cl s
175 -6.214378 6 Cl s 109 -5.572437 4 O s
80 5.110595 3 O s 267 -3.990418 9 H s
249 -3.150068 8 Cl s 48 2.342683 2 S px
83 -2.326029 3 O pz 110 2.282134 4 O px
Vector 99 Occ=0.000000D+00 E= 4.123743D-01
MO Center= -1.1D-01, 6.1D-01, 4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.218439 5 C s 212 -8.489260 7 Cl s
80 -7.955312 3 O s 139 -7.049222 5 C px
175 -5.670950 6 Cl s 134 4.284008 5 C s
249 4.207697 8 Cl s 109 -3.772707 4 O s
49 -3.720936 2 S py 140 3.577756 5 C py
Vector 100 Occ=0.000000D+00 E= 4.174480D-01
MO Center= 8.4D-01, 4.8D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.914880 5 C s 134 3.312508 5 C s
175 -3.029942 6 Cl s 249 -2.700904 8 Cl s
141 -2.560458 5 C pz 80 -2.221010 3 O s
51 -2.092162 2 S s 137 2.096535 5 C pz
35 2.051304 2 S s 267 1.718464 9 H s
Vector 101 Occ=0.000000D+00 E= 4.204672D-01
MO Center= 1.3D+00, 4.7D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.955813 5 C s 134 6.380434 5 C s
109 -4.819268 4 O s 212 -3.120587 7 Cl s
233 -2.909195 8 Cl s 249 -2.892732 8 Cl s
175 -2.422111 6 Cl s 159 -2.171205 6 Cl s
14 2.154982 1 O s 111 -2.070848 4 O py
Vector 102 Occ=0.000000D+00 E= 4.290567D-01
MO Center= 1.1D+00, 9.3D-02, -7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.832034 5 C s 80 -3.340134 3 O s
175 -2.614066 6 Cl s 212 -2.610268 7 Cl s
35 2.158200 2 S s 134 2.022416 5 C s
51 -1.620053 2 S s 109 -1.524678 4 O s
248 1.440316 8 Cl pz 173 1.384625 6 Cl py
Vector 103 Occ=0.000000D+00 E= 4.338764D-01
MO Center= 1.2D+00, 6.6D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.278210 8 Cl s 139 -2.168322 5 C px
80 -2.017782 3 O s 212 -1.979408 7 Cl s
138 1.920768 5 C s 140 1.156541 5 C py
252 1.124020 8 Cl pz 173 1.023824 6 Cl py
248 -1.000549 8 Cl pz 178 -0.988821 6 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.371768D-01
MO Center= 1.1D+00, 3.2D-01, 6.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.555923 8 Cl s 139 -4.394146 5 C px
110 -2.533177 4 O px 233 -2.205310 8 Cl s
51 -1.982545 2 S s 250 -1.865633 8 Cl px
80 -1.728338 3 O s 48 -1.388650 2 S px
213 1.335978 7 Cl px 14 -1.315574 1 O s
Vector 105 Occ=0.000000D+00 E= 4.460677D-01
MO Center= 1.3D+00, -1.6D-01, 1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.643149 5 C s 80 -3.759070 3 O s
138 3.025631 5 C s 267 2.818492 9 H s
110 -2.396293 4 O px 140 2.193906 5 C py
111 -1.791452 4 O py 14 -1.586797 1 O s
212 -1.416229 7 Cl s 105 -1.325352 4 O s
Vector 106 Occ=0.000000D+00 E= 4.502571D-01
MO Center= 8.0D-01, 5.9D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.979647 5 C px 134 3.752174 5 C s
249 -3.583488 8 Cl s 267 2.603485 9 H s
212 2.286498 7 Cl s 175 -2.204017 6 Cl s
109 2.115576 4 O s 138 2.125997 5 C s
110 -1.967817 4 O px 80 -1.604738 3 O s
Vector 107 Occ=0.000000D+00 E= 4.622780D-01
MO Center= 2.6D-01, 2.1D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.827919 5 C s 212 -8.849246 7 Cl s
134 6.724541 5 C s 14 5.962979 1 O s
109 -5.896864 4 O s 175 -4.320734 6 Cl s
80 -4.266955 3 O s 249 -3.794597 8 Cl s
50 3.329678 2 S pz 111 -3.066644 4 O py
Vector 108 Occ=0.000000D+00 E= 4.705499D-01
MO Center= 9.1D-01, 5.1D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.860908 5 C s 159 -3.052610 6 Cl s
35 2.831463 2 S s 134 -2.788694 5 C s
196 -2.445155 7 Cl s 212 -1.944296 7 Cl s
249 -1.914511 8 Cl s 139 -1.494509 5 C px
14 -1.142512 1 O s 158 1.141486 6 Cl s
Vector 109 Occ=0.000000D+00 E= 4.759976D-01
MO Center= 1.7D-01, 5.1D-01, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.503586 5 C s 138 -2.985387 5 C s
139 -2.836595 5 C px 249 2.338358 8 Cl s
35 -2.237054 2 S s 159 2.117893 6 Cl s
140 -2.047780 5 C py 175 2.005184 6 Cl s
267 1.981926 9 H s 109 -1.847871 4 O s
Vector 110 Occ=0.000000D+00 E= 4.807090D-01
MO Center= 4.6D-01, -6.7D-02, -5.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.720362 8 Cl s 175 -7.133022 6 Cl s
14 -6.982299 1 O s 212 -6.080489 7 Cl s
140 5.754671 5 C py 109 5.628960 4 O s
134 -5.416607 5 C s 139 -4.552426 5 C px
138 3.637506 5 C s 233 -3.440969 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.876247D-01
MO Center= -3.0D-01, 1.4D-01, 5.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.104081 5 C s 35 -6.785904 2 S s
14 5.914156 1 O s 175 -4.889814 6 Cl s
51 -4.509345 2 S s 212 -3.778689 7 Cl s
249 -3.308609 8 Cl s 50 3.129197 2 S pz
196 -2.566592 7 Cl s 80 2.516627 3 O s
Vector 112 Occ=0.000000D+00 E= 5.006685D-01
MO Center= -1.7D-01, -5.3D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.385570 5 C s 212 -8.769042 7 Cl s
140 4.376087 5 C py 267 -3.571095 9 H s
109 -3.307845 4 O s 141 2.779359 5 C pz
139 -2.595673 5 C px 159 -2.489866 6 Cl s
14 2.423797 1 O s 50 2.316419 2 S pz
center of mass
--------------
x = 0.02506645 y = 0.05792807 z = -0.01392414
moments of inertia (a.u.)
------------------
1423.075081235029 -460.987422557102 112.020220629333
-460.987422557102 2488.129410960300 115.710535896779
112.020220629333 115.710535896779 2582.517541029510
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.510015 1.410674 1.410674 -3.331363
1 0 1 0 -0.324130 -0.946532 -0.946532 1.568933
1 0 0 1 0.331647 0.357276 0.357276 -0.382904
2 2 0 0 -51.725652 -482.134410 -482.134410 912.543169
2 1 1 0 2.829981 -119.195660 -119.195660 241.221301
2 1 0 1 -2.335390 27.924450 27.924450 -58.184290
2 0 2 0 -51.316468 -217.627484 -217.627484 383.938499
2 0 1 1 0.417352 30.416298 30.416298 -60.415243
2 0 0 2 -55.958118 -190.687935 -190.687935 325.417751
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.694107 -0.976878 -1.701672 0.002441 0.002932 0.006973
2 S -3.421803 -0.842586 0.705979 0.005751 -0.006253 -0.013714
3 O -3.795650 -3.582469 2.119352 0.000349 -0.004907 0.002631
4 O -0.238161 -1.436514 0.214243 -0.013635 0.003261 0.004544
5 C 1.483618 0.466250 -0.171718 0.007771 0.008553 -0.002716
6 Cl 0.918182 2.148063 -3.054873 0.000392 -0.001984 0.005014
7 Cl 1.465119 2.720596 2.382096 -0.000731 -0.002709 -0.004148
8 Cl 4.509721 -1.055050 -0.311041 -0.000655 -0.000530 0.000113
9 H -4.842244 -4.611646 1.021263 -0.001684 0.001637 0.001303
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.22 |
----------------------------------------
| WALL | 0.00 | 4.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -2043.31221833 -3.0D-03 0.00828 0.00340 0.05932 0.11381 118.3
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 1.44278 -0.00744
2 Stretch 2 3 1.64338 0.00483
3 Stretch 2 4 1.73342 -0.00828
4 Stretch 3 9 0.97005 -0.00074
5 Stretch 4 5 1.37321 0.00720
6 Stretch 5 6 1.79147 -0.00532
7 Stretch 5 7 1.80265 -0.00490
8 Stretch 5 8 1.79383 -0.00035
9 Bend 1 2 3 107.59375 0.00147
10 Bend 1 2 4 108.18244 0.00198
11 Bend 2 3 9 106.94376 -0.00044
12 Bend 2 4 5 122.29209 0.00415
13 Bend 3 2 4 91.45277 0.00311
14 Bend 4 5 6 112.34077 0.00008
15 Bend 4 5 7 111.72398 -0.00014
16 Bend 4 5 8 105.62562 -0.00063
17 Bend 6 5 7 107.98693 -0.00072
18 Bend 6 5 8 109.69704 0.00070
19 Bend 7 5 8 109.42979 0.00078
20 Torsion 1 2 3 9 -2.23872 0.00051
21 Torsion 1 2 4 5 93.40442 -0.00168
22 Torsion 2 4 5 6 -65.22704 0.00044
23 Torsion 2 4 5 7 56.31505 -0.00054
24 Torsion 2 4 5 8 175.21371 -0.00006
25 Torsion 3 2 4 5 -157.53402 0.00127
26 Torsion 4 2 3 9 -111.84187 -0.00287
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 58.3
Time prior to 1st pass: 58.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3118572138 -2.83D+03 7.34D-04 8.10D-03 59.3
d= 0,ls=0.0,diis 2 -2043.3133125883 -1.46D-03 1.77D-04 3.82D-04 60.3
d= 0,ls=0.0,diis 3 -2043.3133063485 6.24D-06 6.94D-05 5.77D-04 61.3
d= 0,ls=0.0,diis 4 -2043.3133574029 -5.11D-05 2.09D-05 4.76D-05 62.4
d= 0,ls=0.0,diis 5 -2043.3133609188 -3.52D-06 8.42D-06 8.04D-06 63.4
d= 0,ls=0.0,diis 6 -2043.3133615598 -6.41D-07 3.18D-06 1.35D-06 64.4
Total DFT energy = -2043.313361559795
One electron energy = -4380.197163901188
Coulomb energy = 1694.796066459196
Exchange-Corr. energy = -142.026226562479
Nuclear repulsion energy = 784.113962444676
Numeric. integr. density = 97.999998581702
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.091306D+00
MO Center= -1.8D+00, -4.2D-01, 3.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.498934 2 S py 41 0.499839 2 S pz
37 0.267213 2 S py 38 0.267764 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.170993D+00
MO Center= -1.6D+00, -8.7D-01, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330750 2 S s 6 0.264727 1 O s
72 0.259874 3 O s 101 0.254200 4 O s
33 -0.184138 2 S s 10 0.171361 1 O s
76 0.167593 3 O s 105 0.166926 4 O s
Vector 26 Occ=2.000000D+00 E=-1.110930D+00
MO Center= -5.4D-01, -6.6D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.412293 4 O s 105 0.259447 4 O s
130 0.224247 5 C s 72 -0.208108 3 O s
6 -0.173700 1 O s
Vector 27 Occ=2.000000D+00 E=-1.072043D+00
MO Center= -2.2D+00, -1.2D+00, 2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.406507 3 O s 6 -0.363990 1 O s
76 0.244183 3 O s 10 -0.204443 1 O s
138 -0.167617 5 C s
Vector 28 Occ=2.000000D+00 E=-9.251817D-01
MO Center= 9.1D-01, 3.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.325739 8 Cl s 158 0.313208 6 Cl s
195 0.307058 7 Cl s 130 0.280796 5 C s
101 -0.200580 4 O s 231 -0.184664 8 Cl s
138 -0.181424 5 C s 157 -0.175736 6 Cl s
194 -0.172909 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.533669D-01
MO Center= 1.5D+00, 2.0D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.552924 8 Cl s 195 -0.375117 7 Cl s
231 -0.304842 8 Cl s 158 -0.227323 6 Cl s
194 0.208344 7 Cl s 233 0.197671 8 Cl s
230 -0.168259 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.500186D-01
MO Center= 6.4D-01, 1.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.535574 6 Cl s 195 -0.453827 7 Cl s
157 -0.297916 6 Cl s 194 0.252877 7 Cl s
159 0.205848 6 Cl s 196 -0.177368 7 Cl s
156 -0.164483 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.561695D-01
MO Center= -1.1D+00, -8.2D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.460455 2 S s 33 -0.223098 2 S s
6 -0.205237 1 O s 232 0.191715 8 Cl s
102 -0.157153 4 O px
Vector 32 Occ=2.000000D+00 E=-6.437817D-01
MO Center= -3.9D-01, -4.6D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.348614 5 C s 34 0.213275 2 S s
232 -0.198654 8 Cl s 138 -0.179850 5 C s
195 -0.176720 7 Cl s 158 -0.160197 6 Cl s
74 0.158252 3 O py 101 -0.158221 4 O s
Vector 33 Occ=2.000000D+00 E=-5.814791D-01
MO Center= -8.9D-01, -4.4D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.201566 5 C s 74 0.184044 3 O py
130 -0.181613 5 C s 10 0.155486 1 O s
158 0.156159 6 Cl s 34 -0.154780 2 S s
Vector 34 Occ=2.000000D+00 E=-5.574915D-01
MO Center= -8.2D-01, -2.5D-01, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.418728 5 C s 10 -0.228108 1 O s
34 0.212270 2 S s 130 -0.187545 5 C s
6 -0.174226 1 O s 45 -0.166190 2 S px
35 0.150893 2 S s
Vector 35 Occ=2.000000D+00 E=-5.339715D-01
MO Center= -5.3D-01, -5.4D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.168484 2 S py
Vector 36 Occ=2.000000D+00 E=-5.179874D-01
MO Center= 3.8D-01, 2.1D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.212044 5 C pz 104 0.178914 4 O pz
207 -0.159625 7 Cl py 108 0.158384 4 O pz
171 -0.158434 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.995112D-01
MO Center= -7.5D-01, -7.5D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.295402 5 C s 46 0.226601 2 S py
75 0.189652 3 O pz 243 -0.180940 8 Cl px
76 0.167104 3 O s 8 0.153246 1 O py
Vector 38 Occ=2.000000D+00 E=-4.601237D-01
MO Center= -1.8D+00, -6.7D-01, -2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.238963 1 O px 47 -0.229097 2 S pz
11 0.193708 1 O px 73 0.178568 3 O px
3 0.162130 1 O px 76 0.162616 3 O s
77 0.152584 3 O px
Vector 39 Occ=2.000000D+00 E=-4.459264D-01
MO Center= -4.1D-01, -3.4D-01, -7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -0.188984 2 S px 9 0.186181 1 O pz
105 0.183679 4 O s 243 0.174921 8 Cl px
103 -0.172672 4 O py 208 -0.162468 7 Cl pz
107 -0.159633 4 O py 101 0.153477 4 O s
Vector 40 Occ=2.000000D+00 E=-4.057475D-01
MO Center= -1.1D+00, -1.0D+00, 6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.258750 3 O px 77 0.242944 3 O px
69 0.177768 3 O px 104 0.167518 4 O pz
108 0.156341 4 O pz
Vector 41 Occ=2.000000D+00 E=-3.909555D-01
MO Center= -8.7D-01, -4.3D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.196008 1 O py 12 0.185042 1 O py
169 -0.185190 6 Cl px 75 -0.181945 3 O pz
79 -0.175113 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.746423D-01
MO Center= 7.6D-02, -6.6D-02, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.279287 7 Cl px 244 0.189646 8 Cl py
197 -0.175586 7 Cl px 209 0.173982 7 Cl px
7 -0.164635 1 O px 11 -0.153857 1 O px
Vector 43 Occ=2.000000D+00 E=-3.632826D-01
MO Center= 5.5D-01, 6.3D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.267370 7 Cl py 170 0.260694 6 Cl py
169 0.205108 6 Cl px 138 -0.193746 5 C s
198 -0.167090 7 Cl py 244 0.164511 8 Cl py
161 -0.162977 6 Cl py 210 0.160068 7 Cl py
173 0.153253 6 Cl py
Vector 44 Occ=2.000000D+00 E=-3.598375D-01
MO Center= 1.6D-01, 2.2D-01, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.235903 7 Cl py 245 0.211701 8 Cl pz
170 0.207564 6 Cl py 169 -0.177867 6 Cl px
8 -0.160579 1 O py 243 -0.158120 8 Cl px
12 -0.153221 1 O py
Vector 45 Occ=2.000000D+00 E=-3.526350D-01
MO Center= 4.3D-01, 8.2D-02, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.236846 8 Cl pz 171 0.234607 6 Cl pz
104 0.227572 4 O pz 108 0.227702 4 O pz
208 0.204332 7 Cl pz 206 0.167057 7 Cl px
248 0.158093 8 Cl pz 100 0.156987 4 O pz
162 -0.151053 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.317724D-01
MO Center= 9.4D-01, 3.6D-01, 2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.364119 8 Cl py 206 -0.311765 7 Cl px
169 -0.248511 6 Cl px 247 0.240531 8 Cl py
235 -0.224560 8 Cl py 209 -0.211046 7 Cl px
197 0.192246 7 Cl px 241 0.170757 8 Cl py
172 -0.165436 6 Cl px 160 0.152519 6 Cl px
Vector 47 Occ=2.000000D+00 E=-3.269633D-01
MO Center= 3.7D-01, 3.3D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.253867 6 Cl px 245 0.201206 8 Cl pz
206 -0.179497 7 Cl px 172 0.173818 6 Cl px
170 0.164873 6 Cl py 108 -0.159581 4 O pz
207 -0.157289 7 Cl py 160 -0.155856 6 Cl px
104 -0.154490 4 O pz
Vector 48 Occ=2.000000D+00 E=-3.234871D-01
MO Center= -1.6D-01, -2.7D-03, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.229020 2 S s 244 0.201735 8 Cl py
170 -0.195668 6 Cl py 8 -0.173575 1 O py
12 -0.168385 1 O py 169 -0.167992 6 Cl px
208 -0.159590 7 Cl pz 243 0.159497 8 Cl px
106 0.153688 4 O px
Vector 49 Occ=2.000000D+00 E=-3.165374D-01
MO Center= 1.0D+00, 6.2D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.337617 8 Cl pz 170 -0.240810 6 Cl py
248 0.231313 8 Cl pz 206 -0.213818 7 Cl px
236 -0.205489 8 Cl pz 207 0.204187 7 Cl py
169 0.189399 6 Cl px 171 -0.178472 6 Cl pz
208 -0.173075 7 Cl pz 173 -0.163222 6 Cl py
Vector 50 Occ=0.000000D+00 E=-7.395942D-02
MO Center= -1.2D+00, -1.6D-02, 2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.049988 5 C s 212 -0.942871 7 Cl s
175 -0.836812 6 Cl s 48 -0.704927 2 S px
140 0.477121 5 C py 45 -0.442822 2 S px
249 -0.426823 8 Cl s 109 0.384877 4 O s
80 -0.356712 3 O s 215 0.266952 7 Cl pz
Vector 51 Occ=0.000000D+00 E=-6.365061D-02
MO Center= 8.5D-01, 1.1D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.652393 5 C s 249 -1.634603 8 Cl s
175 -1.144017 6 Cl s 212 -1.064686 7 Cl s
134 0.685984 5 C s 139 0.672349 5 C px
250 0.496754 8 Cl px 130 0.444166 5 C s
48 0.353947 2 S px 246 0.348814 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.247345D-02
MO Center= -1.2D+00, -4.2D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.235222 5 C s 212 -1.025204 7 Cl s
80 0.825742 3 O s 14 -0.718782 1 O s
50 -0.672342 2 S pz 140 0.589839 5 C py
49 0.564415 2 S py 175 -0.547615 6 Cl s
268 -0.498103 9 H s 51 0.478462 2 S s
Vector 53 Occ=0.000000D+00 E=-1.956401D-02
MO Center= -8.3D-01, -4.6D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.433782 6 Cl s 249 -0.785743 8 Cl s
268 0.758998 9 H s 141 0.753859 5 C pz
139 0.571959 5 C px 140 -0.568278 5 C py
178 0.448416 6 Cl pz 137 0.414865 5 C pz
14 -0.393365 1 O s 50 -0.343297 2 S pz
Vector 54 Occ=0.000000D+00 E=-1.508383D-02
MO Center= -5.9D-01, -1.0D+00, -5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.447568 5 C s 175 -1.252914 6 Cl s
249 0.992996 8 Cl s 268 0.921375 9 H s
139 -0.808587 5 C px 212 -0.685315 7 Cl s
140 0.594432 5 C py 109 -0.576467 4 O s
178 -0.507952 6 Cl pz 267 0.443212 9 H s
Vector 55 Occ=0.000000D+00 E= 2.356697D-03
MO Center= -6.3D-01, 3.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.995506 8 Cl s 212 -1.772971 7 Cl s
139 -1.294074 5 C px 140 1.058470 5 C py
14 0.812117 1 O s 141 0.723137 5 C pz
250 -0.692809 8 Cl px 50 0.648130 2 S pz
215 0.565451 7 Cl pz 80 -0.494288 3 O s
Vector 56 Occ=0.000000D+00 E= 1.513205D-02
MO Center= 2.4D-01, 7.8D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.944973 8 Cl s 139 -2.438233 5 C px
51 -2.148289 2 S s 140 1.323269 5 C py
175 -1.290076 6 Cl s 250 -1.041538 8 Cl px
134 1.014569 5 C s 138 -1.011435 5 C s
52 -0.583048 2 S px 53 -0.522426 2 S py
Vector 57 Occ=0.000000D+00 E= 2.803166D-02
MO Center= -2.4D-01, -5.8D-03, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.018674 2 S s 212 0.883896 7 Cl s
54 -0.757224 2 S pz 14 -0.730955 1 O s
140 -0.719447 5 C py 52 0.689840 2 S px
134 -0.677386 5 C s 178 -0.559425 6 Cl pz
48 -0.499797 2 S px 250 0.444232 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.364975D-02
MO Center= -1.1D+00, -6.7D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.389723 5 C s 139 -2.446879 5 C px
249 1.916790 8 Cl s 212 -1.780004 7 Cl s
175 -1.639951 6 Cl s 52 -1.465515 2 S px
35 1.444086 2 S s 109 -1.251454 4 O s
49 -0.953001 2 S py 250 -0.775994 8 Cl px
Vector 59 Occ=0.000000D+00 E= 5.075241D-02
MO Center= 3.4D-01, 2.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.355254 6 Cl s 139 -1.084297 5 C px
212 -1.083149 7 Cl s 54 0.918009 2 S pz
178 0.918541 6 Cl pz 138 0.865414 5 C s
51 -0.834709 2 S s 141 0.706611 5 C pz
50 -0.681035 2 S pz 267 -0.661443 9 H s
Vector 60 Occ=0.000000D+00 E= 5.787063D-02
MO Center= 3.9D-01, 5.5D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.270946 2 S s 212 2.868064 7 Cl s
138 -2.823854 5 C s 139 2.145754 5 C px
249 -1.569826 8 Cl s 214 -1.377838 7 Cl py
268 -1.192517 9 H s 215 -1.063457 7 Cl pz
141 -0.910945 5 C pz 53 -0.767201 2 S py
Vector 61 Occ=0.000000D+00 E= 6.216079D-02
MO Center= 6.2D-01, -3.8D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.168833 5 C s 51 -5.349499 2 S s
139 -3.795201 5 C px 175 -3.348924 6 Cl s
212 -2.690682 7 Cl s 52 -2.272896 2 S px
14 1.780657 1 O s 109 -1.149521 4 O s
178 -1.125530 6 Cl pz 250 1.108276 8 Cl px
Vector 62 Occ=0.000000D+00 E= 7.187854D-02
MO Center= -1.6D+00, -9.5D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.645806 2 S s 268 -1.684174 9 H s
54 -1.617139 2 S pz 139 1.156847 5 C px
138 -1.135367 5 C s 52 -1.123525 2 S px
53 -1.128772 2 S py 267 0.996775 9 H s
48 0.935142 2 S px 80 -0.925778 3 O s
Vector 63 Occ=0.000000D+00 E= 8.093180D-02
MO Center= -3.1D-01, 3.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.983631 5 C py 138 3.943500 5 C s
212 -3.342383 7 Cl s 175 -2.593193 6 Cl s
249 2.512260 8 Cl s 53 -2.288224 2 S py
139 -2.164122 5 C px 51 1.679065 2 S s
178 -1.445739 6 Cl pz 215 1.381357 7 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.926119D-02
MO Center= -6.4D-01, -2.5D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.226146 5 C s 51 -4.254968 2 S s
212 -3.546590 7 Cl s 175 -2.990380 6 Cl s
140 2.718882 5 C py 268 2.206704 9 H s
53 2.040025 2 S py 215 1.491627 7 Cl pz
178 -1.338918 6 Cl pz 249 -0.736716 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.465060D-02
MO Center= 5.3D-01, 6.6D-02, 4.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 4.247329 6 Cl s 141 3.301256 5 C pz
138 -2.632039 5 C s 212 -2.015726 7 Cl s
139 1.672831 5 C px 267 0.943464 9 H s
51 0.933164 2 S s 54 -0.839862 2 S pz
249 -0.776795 8 Cl s 178 0.764320 6 Cl pz
Vector 66 Occ=0.000000D+00 E= 9.827108D-02
MO Center= 3.3D-01, -1.4D-01, 2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.218912 5 C s 212 -5.485572 7 Cl s
51 -5.124437 2 S s 175 -3.453490 6 Cl s
52 -2.726467 2 S px 249 -2.506476 8 Cl s
140 2.202319 5 C py 251 -1.578109 8 Cl py
14 1.479151 1 O s 215 1.366221 7 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.044715D-01
MO Center= 8.5D-01, 5.5D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.939080 5 C pz 175 4.592310 6 Cl s
249 3.191658 8 Cl s 212 -2.763282 7 Cl s
51 -2.634299 2 S s 139 -2.519792 5 C px
138 -2.012124 5 C s 252 -1.321607 8 Cl pz
176 1.271029 6 Cl px 215 1.204423 7 Cl pz
Vector 68 Occ=0.000000D+00 E= 1.103786D-01
MO Center= 1.2D+00, 4.7D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.919187 5 C s 249 -9.286110 8 Cl s
139 8.289715 5 C px 212 -8.193469 7 Cl s
51 5.526041 2 S s 140 4.253494 5 C py
175 -3.588660 6 Cl s 251 -2.115671 8 Cl py
134 -1.714113 5 C s 250 1.712137 8 Cl px
Vector 69 Occ=0.000000D+00 E= 1.165899D-01
MO Center= 3.1D-01, -2.9D-01, -1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.815328 5 C s 175 -8.056894 6 Cl s
141 -3.765636 5 C pz 140 3.114583 5 C py
212 -2.876695 7 Cl s 178 -2.092669 6 Cl pz
249 -1.656291 8 Cl s 250 1.437320 8 Cl px
176 -1.400841 6 Cl px 53 -1.333419 2 S py
Vector 70 Occ=0.000000D+00 E= 1.214859D-01
MO Center= 7.8D-01, 3.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.873071 5 C s 175 -6.905481 6 Cl s
249 -6.271788 8 Cl s 141 -3.718638 5 C pz
139 3.551410 5 C px 252 1.993468 8 Cl pz
178 -1.923436 6 Cl pz 212 -1.682326 7 Cl s
213 -1.571990 7 Cl px 51 1.466324 2 S s
Vector 71 Occ=0.000000D+00 E= 1.247961D-01
MO Center= 4.8D-01, 9.8D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.056114 5 C s 175 -7.082104 6 Cl s
141 -5.008839 5 C pz 249 -3.272599 8 Cl s
177 2.830096 6 Cl py 214 -1.573890 7 Cl py
215 1.551277 7 Cl pz 159 0.800661 6 Cl s
139 0.788942 5 C px 51 0.779270 2 S s
Vector 72 Occ=0.000000D+00 E= 1.266224D-01
MO Center= 7.6D-02, -4.5D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.463493 5 C s 249 -7.016919 8 Cl s
212 -6.793021 7 Cl s 141 4.902825 5 C pz
139 2.607737 5 C px 250 2.348502 8 Cl px
214 2.252236 7 Cl py 267 -1.372711 9 H s
252 -1.296329 8 Cl pz 134 -1.266114 5 C s
Vector 73 Occ=0.000000D+00 E= 1.309909D-01
MO Center= 2.9D-01, 8.6D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.389719 5 C s 212 -10.665156 7 Cl s
175 -7.679365 6 Cl s 140 6.909857 5 C py
51 3.483082 2 S s 139 -3.169064 5 C px
178 -2.882698 6 Cl pz 213 2.294734 7 Cl px
215 1.960667 7 Cl pz 249 1.835433 8 Cl s
Vector 74 Occ=0.000000D+00 E= 1.508876D-01
MO Center= 6.7D-01, 2.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.391497 5 C s 212 -7.887263 7 Cl s
175 -5.770538 6 Cl s 249 -2.700321 8 Cl s
51 -2.457373 2 S s 214 2.184664 7 Cl py
109 -1.959773 4 O s 215 1.951295 7 Cl pz
233 -1.863862 8 Cl s 139 1.735337 5 C px
Vector 75 Occ=0.000000D+00 E= 1.613869D-01
MO Center= 2.5D-01, 5.1D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 8.868728 7 Cl s 138 -7.850534 5 C s
139 3.616937 5 C px 215 -2.716903 7 Cl pz
109 2.451214 4 O s 159 2.380108 6 Cl s
175 -2.096831 6 Cl s 196 -2.013759 7 Cl s
214 -1.928695 7 Cl py 178 -1.520022 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.767111D-01
MO Center= 2.7D-01, -4.5D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.032646 5 C s 249 -23.894765 8 Cl s
139 8.567188 5 C px 250 6.412349 8 Cl px
51 -5.242483 2 S s 140 -4.395399 5 C py
175 -4.064112 6 Cl s 14 2.998126 1 O s
233 2.466934 8 Cl s 251 -2.402598 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.860587D-01
MO Center= -7.1D-01, -4.7D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.175337 5 C s 175 -12.926632 6 Cl s
139 -12.708356 5 C px 249 9.933401 8 Cl s
140 5.444624 5 C py 109 -5.016553 4 O s
212 -3.710810 7 Cl s 178 -3.494652 6 Cl pz
51 -2.139102 2 S s 52 -2.073307 2 S px
Vector 78 Occ=0.000000D+00 E= 1.901221D-01
MO Center= -7.1D-01, 2.9D-02, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 37.199129 5 C s 212 -18.247893 7 Cl s
175 -12.503457 6 Cl s 140 9.987202 5 C py
249 -4.193022 8 Cl s 35 -4.138309 2 S s
215 4.099847 7 Cl pz 51 -3.986102 2 S s
178 -3.046340 6 Cl pz 14 2.775805 1 O s
Vector 79 Occ=0.000000D+00 E= 2.081133D-01
MO Center= -1.1D+00, -7.9D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.781323 5 C s 175 -9.876478 6 Cl s
249 -9.581397 8 Cl s 139 6.033503 5 C px
141 -4.537895 5 C pz 178 -2.034107 6 Cl pz
83 1.540680 3 O pz 213 -1.527395 7 Cl px
250 1.533422 8 Cl px 251 -1.412130 8 Cl py
Vector 80 Occ=0.000000D+00 E= 2.189282D-01
MO Center= -1.1D+00, -1.2D+00, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.008640 5 C s 175 -13.857984 6 Cl s
212 -7.501873 7 Cl s 139 -6.070412 5 C px
51 -4.628959 2 S s 178 -3.227007 6 Cl pz
141 -2.679170 5 C pz 267 2.502371 9 H s
53 2.419810 2 S py 80 -2.368334 3 O s
Vector 81 Occ=0.000000D+00 E= 2.331431D-01
MO Center= -1.4D+00, -7.8D-01, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.372411 5 C s 175 -9.183361 6 Cl s
140 6.346282 5 C py 212 -4.740668 7 Cl s
141 -3.572252 5 C pz 178 -2.200299 6 Cl pz
134 -1.823586 5 C s 110 1.736747 4 O px
81 1.723845 3 O px 54 1.345488 2 S pz
Vector 82 Occ=0.000000D+00 E= 2.362536D-01
MO Center= -1.9D+00, -1.3D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 37.129377 5 C s 175 -16.256196 6 Cl s
212 -14.270553 7 Cl s 140 8.036755 5 C py
139 -7.481036 5 C px 109 -6.089574 4 O s
35 5.027031 2 S s 51 -4.142998 2 S s
178 -3.844379 6 Cl pz 52 -2.967661 2 S px
Vector 83 Occ=0.000000D+00 E= 2.470053D-01
MO Center= -1.4D+00, -3.8D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.548517 5 C s 249 -8.513714 8 Cl s
139 5.701316 5 C px 51 4.259262 2 S s
109 -4.140571 4 O s 212 -3.977972 7 Cl s
175 -3.068753 6 Cl s 14 -2.784463 1 O s
134 2.412558 5 C s 50 -1.946722 2 S pz
Vector 84 Occ=0.000000D+00 E= 2.558085D-01
MO Center= -1.5D+00, -8.9D-01, 8.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.516534 5 C s 212 -9.832015 7 Cl s
51 -6.773050 2 S s 175 -5.584278 6 Cl s
140 4.820224 5 C py 139 -3.913749 5 C px
109 3.149287 4 O s 14 2.845298 1 O s
48 -2.755284 2 S px 249 2.637713 8 Cl s
Vector 85 Occ=0.000000D+00 E= 2.667845D-01
MO Center= -1.3D+00, -4.9D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.332716 5 C s 212 -9.135045 7 Cl s
249 -8.107010 8 Cl s 51 -6.041156 2 S s
250 2.394727 8 Cl px 109 -2.115065 4 O s
111 -1.960625 4 O py 49 1.883613 2 S py
141 1.864702 5 C pz 175 -1.826491 6 Cl s
Vector 86 Occ=0.000000D+00 E= 2.789336D-01
MO Center= -1.0D+00, -2.2D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -8.638980 8 Cl s 175 8.288942 6 Cl s
140 -7.462031 5 C py 139 6.156445 5 C px
48 4.845450 2 S px 109 -4.579478 4 O s
14 4.127993 1 O s 212 3.122209 7 Cl s
134 2.617505 5 C s 178 2.103633 6 Cl pz
Vector 87 Occ=0.000000D+00 E= 2.823144D-01
MO Center= -1.3D+00, -4.1D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.446083 2 S s 138 -5.929270 5 C s
139 4.265503 5 C px 134 -3.591719 5 C s
14 -3.457963 1 O s 109 3.364045 4 O s
141 -3.318626 5 C pz 267 -3.165104 9 H s
111 3.006796 4 O py 52 2.974635 2 S px
Vector 88 Occ=0.000000D+00 E= 2.981520D-01
MO Center= -1.2D+00, -3.8D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.520648 5 C s 175 -13.310948 6 Cl s
141 -5.346422 5 C pz 14 -4.573719 1 O s
212 -3.919364 7 Cl s 249 -3.858214 8 Cl s
48 -3.837535 2 S px 139 -2.932346 5 C px
50 -2.841668 2 S pz 51 -2.595759 2 S s
Vector 89 Occ=0.000000D+00 E= 3.022590D-01
MO Center= -1.9D-01, -3.6D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.841997 5 C s 212 -10.015240 7 Cl s
249 -9.137888 8 Cl s 141 5.889744 5 C pz
139 5.077770 5 C px 80 3.745943 3 O s
214 2.423650 7 Cl py 112 -1.965263 4 O pz
250 1.973021 8 Cl px 50 -1.832592 2 S pz
Vector 90 Occ=0.000000D+00 E= 3.151006D-01
MO Center= -8.8D-01, -5.6D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.959775 5 C s 249 -10.499048 8 Cl s
175 -7.836794 6 Cl s 212 -7.466229 7 Cl s
51 -5.950979 2 S s 80 5.505248 3 O s
14 -3.569949 1 O s 109 -3.072728 4 O s
139 2.828390 5 C px 250 2.519771 8 Cl px
Vector 91 Occ=0.000000D+00 E= 3.206018D-01
MO Center= -8.1D-01, -1.1D+00, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -7.991439 7 Cl s 138 7.874959 5 C s
141 6.732430 5 C pz 80 -5.383729 3 O s
51 4.659989 2 S s 109 -3.878172 4 O s
53 -2.304460 2 S py 267 2.267915 9 H s
112 -2.169670 4 O pz 50 2.042550 2 S pz
Vector 92 Occ=0.000000D+00 E= 3.322927D-01
MO Center= -1.7D-01, -1.6D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.897469 5 C s 175 -15.710640 6 Cl s
212 -14.775971 7 Cl s 139 -12.895180 5 C px
249 10.356025 8 Cl s 80 -9.800278 3 O s
140 9.391715 5 C py 49 -5.470502 2 S py
109 -4.376512 4 O s 178 -4.351931 6 Cl pz
Vector 93 Occ=0.000000D+00 E= 3.392272D-01
MO Center= 9.4D-01, 4.0D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.454171 5 C py 212 -4.279826 7 Cl s
51 4.137484 2 S s 14 -3.809134 1 O s
139 -3.718523 5 C px 138 2.626560 5 C s
233 2.420657 8 Cl s 141 2.205570 5 C pz
175 -2.171578 6 Cl s 110 2.020549 4 O px
Vector 94 Occ=0.000000D+00 E= 3.439143D-01
MO Center= 3.1D-01, 6.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.339237 5 C s 212 -9.845741 7 Cl s
139 -6.123568 5 C px 140 5.594165 5 C py
175 -5.186684 6 Cl s 80 -4.485564 3 O s
249 3.951962 8 Cl s 215 3.250905 7 Cl pz
159 -2.515144 6 Cl s 109 -2.408139 4 O s
Vector 95 Occ=0.000000D+00 E= 3.753382D-01
MO Center= 4.1D-01, -3.1D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.006980 5 C s 175 -10.608077 6 Cl s
109 -9.134242 4 O s 212 -7.488875 7 Cl s
14 6.951137 1 O s 249 -4.768732 8 Cl s
51 -3.154318 2 S s 48 3.024215 2 S px
50 2.939947 2 S pz 134 -2.790727 5 C s
Vector 96 Occ=0.000000D+00 E= 3.784876D-01
MO Center= -8.7D-01, -2.3D-01, 4.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.099173 5 C s 196 -2.069367 7 Cl s
80 -2.042240 3 O s 212 1.830098 7 Cl s
140 -1.806243 5 C py 141 -1.777492 5 C pz
109 -1.610193 4 O s 110 -1.505147 4 O px
14 1.365379 1 O s 48 1.312286 2 S px
Vector 97 Occ=0.000000D+00 E= 3.940921D-01
MO Center= 4.3D-01, 6.3D-01, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.364830 5 C s 175 -12.025102 6 Cl s
212 -11.013637 7 Cl s 134 10.285146 5 C s
109 -7.585061 4 O s 249 -6.324735 8 Cl s
51 -5.122687 2 S s 159 -3.300589 6 Cl s
139 -2.941537 5 C px 130 -2.827523 5 C s
Vector 98 Occ=0.000000D+00 E= 3.976109D-01
MO Center= 3.9D-01, 1.3D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.623235 5 C s 212 -7.043932 7 Cl s
80 5.386027 3 O s 175 -4.983067 6 Cl s
109 -4.477679 4 O s 267 -4.213158 9 H s
110 2.689924 4 O px 83 -2.531707 3 O pz
48 2.314350 2 S px 233 -2.108270 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.132693D-01
MO Center= -1.2D-02, 5.9D-01, 4.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.388301 5 C s 212 -9.066053 7 Cl s
139 -7.483071 5 C px 80 -7.414916 3 O s
175 -5.491492 6 Cl s 249 4.613236 8 Cl s
109 -4.033999 4 O s 140 3.690792 5 C py
49 -3.617703 2 S py 134 3.307589 5 C s
Vector 100 Occ=0.000000D+00 E= 4.175446D-01
MO Center= 6.4D-01, 4.2D-01, 3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.178259 5 C s 134 5.034383 5 C s
175 -4.106061 6 Cl s 80 -3.817744 3 O s
51 -2.698341 2 S s 35 2.416650 2 S s
141 -2.364190 5 C pz 267 2.275718 9 H s
249 -2.250039 8 Cl s 109 -2.137921 4 O s
Vector 101 Occ=0.000000D+00 E= 4.220699D-01
MO Center= 1.2D+00, 4.4D-01, -6.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.977856 5 C s 134 6.693956 5 C s
109 -5.449017 4 O s 212 -4.558492 7 Cl s
175 -3.123207 6 Cl s 80 -2.845447 3 O s
233 -2.648777 8 Cl s 159 -2.488175 6 Cl s
14 2.406981 1 O s 111 -2.272540 4 O py
Vector 102 Occ=0.000000D+00 E= 4.303154D-01
MO Center= 1.3D+00, 1.1D-01, -7.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.135711 5 C s 80 -3.165559 3 O s
35 2.153135 2 S s 212 -1.994380 7 Cl s
139 -1.907599 5 C px 175 -1.814323 6 Cl s
249 1.534237 8 Cl s 248 1.467842 8 Cl pz
196 1.388325 7 Cl s 173 1.335214 6 Cl py
Vector 103 Occ=0.000000D+00 E= 4.356572D-01
MO Center= 1.2D+00, 5.2D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.381867 8 Cl s 139 -2.988400 5 C px
80 -2.075352 3 O s 212 -1.807367 7 Cl s
110 -1.319399 4 O px 51 -1.225275 2 S s
176 1.123448 6 Cl px 138 1.112754 5 C s
252 1.088304 8 Cl pz 140 1.068548 5 C py
Vector 104 Occ=0.000000D+00 E= 4.381077D-01
MO Center= 1.1D+00, 5.4D-01, 9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.953194 8 Cl s 139 -3.841711 5 C px
110 -2.074987 4 O px 233 -2.077853 8 Cl s
51 -1.994166 2 S s 250 -1.706001 8 Cl px
213 1.399339 7 Cl px 138 -1.274843 5 C s
80 -1.143121 3 O s 209 -1.126724 7 Cl px
Vector 105 Occ=0.000000D+00 E= 4.466450D-01
MO Center= 1.3D+00, -3.3D-01, 8.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.629577 5 C s 138 4.063052 5 C s
80 -3.752792 3 O s 267 3.103630 9 H s
110 -2.552498 4 O px 111 -2.053769 4 O py
140 1.901307 5 C py 249 -1.728008 8 Cl s
212 -1.595038 7 Cl s 130 -1.405746 5 C s
Vector 106 Occ=0.000000D+00 E= 4.508299D-01
MO Center= 7.4D-01, 7.0D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.643398 5 C px 134 3.467367 5 C s
249 -3.121252 8 Cl s 212 2.760569 7 Cl s
267 2.554065 9 H s 109 2.267498 4 O s
110 -1.889853 4 O px 175 -1.837987 6 Cl s
14 -1.528791 1 O s 50 -1.529961 2 S pz
Vector 107 Occ=0.000000D+00 E= 4.630288D-01
MO Center= 1.9D-01, 9.1D-02, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.199301 5 C s 212 -8.179184 7 Cl s
134 7.544768 5 C s 109 -6.515770 4 O s
14 6.359352 1 O s 80 -4.390658 3 O s
175 -4.165804 6 Cl s 249 -3.967764 8 Cl s
50 3.420444 2 S pz 111 -3.270062 4 O py
Vector 108 Occ=0.000000D+00 E= 4.717860D-01
MO Center= 7.3D-01, 4.3D-01, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.741667 5 C s 35 3.628253 2 S s
159 -3.036858 6 Cl s 134 -2.432532 5 C s
196 -2.312682 7 Cl s 14 -2.279843 1 O s
139 -2.012991 5 C px 80 -1.637028 3 O s
212 -1.461967 7 Cl s 140 1.353479 5 C py
Vector 109 Occ=0.000000D+00 E= 4.782270D-01
MO Center= 4.4D-01, -8.8D-02, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -7.448048 8 Cl s 14 7.166637 1 O s
175 6.400435 6 Cl s 109 -5.925126 4 O s
140 -4.902602 5 C py 134 4.629246 5 C s
212 4.213461 7 Cl s 51 -3.432419 2 S s
233 3.214445 8 Cl s 50 2.930522 2 S pz
Vector 110 Occ=0.000000D+00 E= 4.788383D-01
MO Center= -3.5D-03, 3.9D-01, -2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.318088 8 Cl s 139 -3.982967 5 C px
138 -2.753977 5 C s 35 -2.678121 2 S s
267 1.937384 9 H s 159 1.744158 6 Cl s
212 -1.464690 7 Cl s 213 0.961172 7 Cl px
110 -0.936026 4 O px 250 -0.880258 8 Cl px
Vector 111 Occ=0.000000D+00 E= 4.870619D-01
MO Center= -4.1D-02, 2.7D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.417880 5 C s 35 -5.903026 2 S s
14 5.221073 1 O s 175 -5.116250 6 Cl s
212 -4.956625 7 Cl s 249 -4.418332 8 Cl s
51 -4.099015 2 S s 50 2.835127 2 S pz
196 -2.830095 7 Cl s 140 2.658477 5 C py
Vector 112 Occ=0.000000D+00 E= 5.004227D-01
MO Center= -1.8D-01, -5.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.525634 7 Cl s 138 -4.139720 5 C s
140 -3.827841 5 C py 267 3.666884 9 H s
141 -2.552256 5 C pz 51 -2.102876 2 S s
249 -1.907946 8 Cl s 35 -1.758764 2 S s
82 1.677909 3 O py 50 -1.628946 2 S pz
center of mass
--------------
x = 0.02035366 y = 0.06134767 z = -0.01283315
moments of inertia (a.u.)
------------------
1411.536245147805 -454.556775798079 113.263338491508
-454.556775798079 2500.524500377921 112.612265957579
113.263338491508 112.612265957579 2572.502664164712
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.623112 1.576151 1.576151 -3.775413
1 0 1 0 -0.376601 -1.143329 -1.143329 1.910057
1 0 0 1 0.353585 0.316671 0.316671 -0.279757
2 2 0 0 -51.461955 -483.637413 -483.637413 915.812871
2 1 1 0 2.842203 -117.533368 -117.533368 237.908938
2 1 0 1 -2.374439 28.194944 28.194944 -58.764326
2 0 2 0 -51.365294 -213.504468 -213.504468 375.643642
2 0 1 1 0.438636 29.652185 29.652185 -58.865735
2 0 0 2 -56.122873 -192.097635 -192.097635 328.072397
Line search:
step= 1.00 grad=-1.7D-03 hess= 5.5D-04 energy= -2043.313362 mode=downhill
new step= 1.54 predicted energy= -2043.313523
--------
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 O 8.0000 -2.47242642 -0.51105572 -0.91178879
2 S 16.0000 -1.82278910 -0.41567986 0.37785406
3 O 8.0000 -2.02398319 -1.86324903 1.12992570
4 O 8.0000 -0.10357098 -0.79139935 0.11245715
5 C 6.0000 0.77206592 0.21104304 -0.08594309
6 Cl 17.0000 0.46200519 1.12003697 -1.61744281
7 Cl 17.0000 0.76396218 1.41662932 1.27590626
8 Cl 17.0000 2.40543266 -0.52172938 -0.17771123
9 H 1.0000 -2.53973035 -2.43892131 0.53367551
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 784.0211205839
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.0402427107 2.0876822846 -0.2244576756
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 64.6
Time prior to 1st pass: 64.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3130965891 -2.83D+03 4.10D-04 2.34D-03 65.6
d= 0,ls=0.0,diis 2 -2043.3135198694 -4.23D-04 9.68D-05 1.10D-04 66.6
d= 0,ls=0.0,diis 3 -2043.3135176465 2.22D-06 3.82D-05 1.73D-04 67.6
d= 0,ls=0.0,diis 4 -2043.3135323230 -1.47D-05 1.39D-05 2.00D-05 68.6
d= 0,ls=0.0,diis 5 -2043.3135338269 -1.50D-06 5.01D-06 3.48D-06 69.7
d= 0,ls=0.0,diis 6 -2043.3135341292 -3.02D-07 1.80D-06 3.36D-07 70.7
Total DFT energy = -2043.313534129188
One electron energy = -4380.040278933476
Coulomb energy = 1694.726350959968
Exchange-Corr. energy = -142.020726739551
Nuclear repulsion energy = 784.021120583871
Numeric. integr. density = 98.000002837079
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093662D+00
MO Center= -1.8D+00, -4.1D-01, 3.8D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.501001 2 S py 41 0.497378 2 S pz
37 0.268319 2 S py 38 0.266445 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.171378D+00
MO Center= -1.6D+00, -8.6D-01, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330164 2 S s 6 0.266956 1 O s
72 0.261189 3 O s 101 0.251065 4 O s
33 -0.183397 2 S s 10 0.172519 1 O s
76 0.168422 3 O s 105 0.164629 4 O s
Vector 26 Occ=2.000000D+00 E=-1.112748D+00
MO Center= -5.2D-01, -6.6D-01, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.413837 4 O s 105 0.260997 4 O s
130 0.226251 5 C s 72 -0.202876 3 O s
6 -0.173931 1 O s
Vector 27 Occ=2.000000D+00 E=-1.073065D+00
MO Center= -2.2D+00, -1.2D+00, 2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.408514 3 O s 6 -0.362684 1 O s
76 0.245801 3 O s 10 -0.203943 1 O s
138 -0.167068 5 C s
Vector 28 Occ=2.000000D+00 E=-9.224871D-01
MO Center= 9.4D-01, 3.6D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.334717 8 Cl s 158 0.310378 6 Cl s
195 0.305652 7 Cl s 130 0.277427 5 C s
101 -0.199494 4 O s 231 -0.189544 8 Cl s
138 -0.181649 5 C s 157 -0.174200 6 Cl s
194 -0.172144 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.517927D-01
MO Center= 1.5D+00, 2.2D-01, 6.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.548360 8 Cl s 195 -0.379718 7 Cl s
231 -0.302236 8 Cl s 158 -0.230869 6 Cl s
194 0.211009 7 Cl s 233 0.195541 8 Cl s
230 -0.166827 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.479313D-01
MO Center= 6.3D-01, 1.1D+00, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.536774 6 Cl s 195 -0.452240 7 Cl s
157 -0.298688 6 Cl s 194 0.252073 7 Cl s
159 0.206805 6 Cl s 196 -0.177160 7 Cl s
156 -0.164950 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.562808D-01
MO Center= -1.2D+00, -8.3D-01, 3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.468070 2 S s 33 -0.226563 2 S s
6 -0.208588 1 O s 232 0.186487 8 Cl s
10 -0.152575 1 O s 102 -0.152324 4 O px
Vector 32 Occ=2.000000D+00 E=-6.436104D-01
MO Center= -3.6D-01, -4.6D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.349979 5 C s 34 0.205415 2 S s
232 -0.200742 8 Cl s 138 -0.187498 5 C s
195 -0.174775 7 Cl s 101 -0.160341 4 O s
158 -0.158759 6 Cl s 74 0.154864 3 O py
Vector 33 Occ=2.000000D+00 E=-5.818227D-01
MO Center= -9.8D-01, -4.9D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.187677 3 O py 138 0.179591 5 C s
130 -0.174830 5 C s 10 0.165159 1 O s
34 -0.165133 2 S s 158 0.151330 6 Cl s
Vector 34 Occ=2.000000D+00 E=-5.577166D-01
MO Center= -7.7D-01, -2.0D-01, -7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.427944 5 C s 10 -0.222646 1 O s
34 0.204230 2 S s 130 -0.195620 5 C s
45 -0.171575 2 S px 6 -0.169757 1 O s
Vector 35 Occ=2.000000D+00 E=-5.342649D-01
MO Center= -5.6D-01, -5.7D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.174618 2 S py 75 0.151089 3 O pz
103 0.150616 4 O py
Vector 36 Occ=2.000000D+00 E=-5.175623D-01
MO Center= 3.9D-01, 2.1D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.213754 5 C pz 104 0.184943 4 O pz
108 0.163372 4 O pz 207 -0.159949 7 Cl py
171 -0.155064 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.001416D-01
MO Center= -7.4D-01, -7.6D-01, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.295506 5 C s 46 0.223785 2 S py
75 0.189466 3 O pz 243 -0.180697 8 Cl px
76 0.165770 3 O s 8 0.153144 1 O py
Vector 38 Occ=2.000000D+00 E=-4.606082D-01
MO Center= -1.8D+00, -6.6D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.240294 1 O px 47 -0.226924 2 S pz
11 0.195742 1 O px 73 0.176660 3 O px
3 0.163036 1 O px 76 0.161154 3 O s
77 0.151322 3 O px
Vector 39 Occ=2.000000D+00 E=-4.461525D-01
MO Center= -4.2D-01, -3.4D-01, -6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.189908 1 O pz 45 -0.189403 2 S px
105 0.180524 4 O s 243 0.179950 8 Cl px
103 -0.163663 4 O py 208 -0.162857 7 Cl pz
107 -0.151019 4 O py 101 0.150105 4 O s
Vector 40 Occ=2.000000D+00 E=-4.059172D-01
MO Center= -1.2D+00, -1.0D+00, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.267807 3 O px 77 0.251581 3 O px
69 0.184019 3 O px 104 0.155145 4 O pz
Vector 41 Occ=2.000000D+00 E=-3.913045D-01
MO Center= -8.5D-01, -4.2D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194302 1 O py 12 0.183568 1 O py
169 -0.182993 6 Cl px 75 -0.177543 3 O pz
79 -0.172227 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.746483D-01
MO Center= 1.1D-01, -5.7D-02, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.281176 7 Cl px 244 0.194495 8 Cl py
197 -0.176851 7 Cl px 209 0.175071 7 Cl px
7 -0.163904 1 O px 11 -0.153348 1 O px
Vector 43 Occ=2.000000D+00 E=-3.626792D-01
MO Center= 4.4D-01, 4.3D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.230382 7 Cl py 169 0.227633 6 Cl px
170 0.220341 6 Cl py 138 -0.200759 5 C s
244 0.172685 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.592782D-01
MO Center= 1.8D-01, 4.1D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.272619 7 Cl py 170 0.252956 6 Cl py
245 0.177633 8 Cl pz 198 -0.170322 7 Cl py
210 0.165712 7 Cl py 161 -0.157553 6 Cl py
173 0.156878 6 Cl py 8 -0.150803 1 O py
Vector 45 Occ=2.000000D+00 E=-3.514556D-01
MO Center= 5.4D-01, 1.2D-01, -4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.247952 8 Cl pz 171 0.243763 6 Cl pz
104 0.228941 4 O pz 108 0.229139 4 O pz
208 0.207409 7 Cl pz 248 0.165422 8 Cl pz
206 0.163900 7 Cl px 100 0.157907 4 O pz
162 -0.156756 6 Cl pz 236 -0.153794 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.311041D-01
MO Center= 2.6D-01, 2.7D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -0.284176 8 Cl py 206 0.279065 7 Cl px
169 0.265968 6 Cl px 209 0.187714 7 Cl px
247 -0.187673 8 Cl py 172 0.178099 6 Cl px
235 0.175458 8 Cl py 35 0.174556 2 S s
197 -0.172299 7 Cl px 160 -0.163412 6 Cl px
Vector 47 Occ=2.000000D+00 E=-3.273280D-01
MO Center= 4.8D-01, -6.6D-02, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.274146 8 Cl py 206 -0.213649 7 Cl px
138 -0.189543 5 C s 247 0.183171 8 Cl py
243 0.178257 8 Cl px 35 0.176332 2 S s
235 -0.168243 8 Cl py 209 -0.152180 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.233900D-01
MO Center= 4.3D-01, 5.0D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.279181 6 Cl px 170 0.235761 6 Cl py
208 0.191467 7 Cl pz 172 0.187701 6 Cl px
160 -0.171339 6 Cl px 244 -0.171704 8 Cl py
207 -0.159167 7 Cl py 173 0.153359 6 Cl py
Vector 49 Occ=2.000000D+00 E=-3.153859D-01
MO Center= 1.1D+00, 6.6D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.340060 8 Cl pz 170 -0.244764 6 Cl py
248 0.233497 8 Cl pz 206 -0.215284 7 Cl px
236 -0.207025 8 Cl pz 207 0.204012 7 Cl py
169 0.193609 6 Cl px 171 -0.181056 6 Cl pz
208 -0.176093 7 Cl pz 173 -0.166135 6 Cl py
Vector 50 Occ=0.000000D+00 E=-7.945005D-02
MO Center= -1.4D+00, -1.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.417308 5 C s 48 -0.739718 2 S px
212 -0.723772 7 Cl s 175 -0.620873 6 Cl s
45 -0.484767 2 S px 109 0.402686 4 O s
140 0.402714 5 C py 80 -0.339326 3 O s
42 -0.231983 2 S px 49 -0.231036 2 S py
Vector 51 Occ=0.000000D+00 E=-6.384580D-02
MO Center= 9.9D-01, 2.6D-01, -1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.970897 5 C s 249 -1.681675 8 Cl s
175 -1.285756 6 Cl s 212 -1.226691 7 Cl s
134 0.688443 5 C s 139 0.690221 5 C px
250 0.498445 8 Cl px 130 0.475458 5 C s
140 0.388433 5 C py 178 -0.376946 6 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.471254D-02
MO Center= -1.3D+00, -4.1D-01, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.225433 5 C s 212 -0.961442 7 Cl s
80 0.832666 3 O s 14 -0.717807 1 O s
50 -0.682046 2 S pz 49 0.566523 2 S py
140 0.544747 5 C py 175 -0.544011 6 Cl s
268 -0.476438 9 H s 51 0.454074 2 S s
Vector 53 Occ=0.000000D+00 E=-1.983570D-02
MO Center= -1.1D+00, -6.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.272286 6 Cl s 268 0.822721 9 H s
249 -0.718037 8 Cl s 141 0.690214 5 C pz
139 0.510959 5 C px 140 -0.508236 5 C py
14 -0.422274 1 O s 137 0.399454 5 C pz
178 0.391454 6 Cl pz 50 -0.374028 2 S pz
Vector 54 Occ=0.000000D+00 E=-1.533522D-02
MO Center= -4.3D-01, -9.1D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.347542 5 C s 175 -1.271448 6 Cl s
249 1.019907 8 Cl s 268 0.873504 9 H s
139 -0.812853 5 C px 212 -0.616571 7 Cl s
140 0.591773 5 C py 109 -0.557882 4 O s
178 -0.511548 6 Cl pz 267 0.433729 9 H s
Vector 55 Occ=0.000000D+00 E= 1.834289D-03
MO Center= -5.4D-01, 3.6D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.886038 8 Cl s 212 1.750791 7 Cl s
139 1.192127 5 C px 140 -1.008333 5 C py
14 -0.773560 1 O s 141 -0.721307 5 C pz
250 0.671478 8 Cl px 50 -0.628485 2 S pz
215 -0.570329 7 Cl pz 80 0.489120 3 O s
Vector 56 Occ=0.000000D+00 E= 1.499224D-02
MO Center= 1.5D-01, 8.1D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.059287 8 Cl s 139 -2.521042 5 C px
51 -2.171764 2 S s 140 1.345321 5 C py
175 -1.299952 6 Cl s 250 -1.068884 8 Cl px
138 -1.035646 5 C s 134 0.971637 5 C s
53 -0.543167 2 S py 212 -0.544986 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.801767D-02
MO Center= -1.8D-01, -3.5D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.168897 2 S s 212 0.990547 7 Cl s
52 0.816846 2 S px 140 -0.796008 5 C py
54 -0.765299 2 S pz 134 -0.748882 5 C s
14 -0.725072 1 O s 138 -0.567341 5 C s
178 -0.504801 6 Cl pz 250 0.504990 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.364165D-02
MO Center= -1.1D+00, -6.7D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.452098 5 C s 139 -2.486124 5 C px
249 2.018226 8 Cl s 212 -1.822110 7 Cl s
175 -1.723088 6 Cl s 35 1.479388 2 S s
52 -1.442885 2 S px 109 -1.237865 4 O s
49 -0.991890 2 S py 250 -0.810049 8 Cl px
Vector 59 Occ=0.000000D+00 E= 5.069554D-02
MO Center= 2.7D-01, 1.9D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.424935 6 Cl s 212 -1.126871 7 Cl s
139 -1.016058 5 C px 54 0.959341 2 S pz
178 0.929749 6 Cl pz 51 -0.842279 2 S s
138 0.806385 5 C s 141 0.741198 5 C pz
267 -0.695015 9 H s 50 -0.681417 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.790450D-02
MO Center= 3.9D-01, 5.5D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.082728 2 S s 212 2.842919 7 Cl s
138 -2.440847 5 C s 139 2.116768 5 C px
249 -1.721042 8 Cl s 214 -1.374403 7 Cl py
268 -1.172022 9 H s 215 -1.084846 7 Cl pz
141 -0.927167 5 C pz 53 -0.782942 2 S py
Vector 61 Occ=0.000000D+00 E= 6.225109D-02
MO Center= 6.4D-01, -3.5D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.985268 5 C s 51 -5.545318 2 S s
139 -4.033344 5 C px 175 -3.275804 6 Cl s
212 -2.720401 7 Cl s 52 -2.312252 2 S px
14 1.804535 1 O s 109 -1.115326 4 O s
178 -1.089477 6 Cl pz 250 1.046257 8 Cl px
Vector 62 Occ=0.000000D+00 E= 7.145536D-02
MO Center= -1.5D+00, -9.3D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.742861 2 S s 268 -1.690591 9 H s
54 -1.632435 2 S pz 138 -1.425452 5 C s
139 1.210782 5 C px 53 -1.139190 2 S py
52 -1.061671 2 S px 267 0.974404 9 H s
175 0.950576 6 Cl s 48 0.899314 2 S px
Vector 63 Occ=0.000000D+00 E= 8.083448D-02
MO Center= -4.0D-01, 3.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.764419 5 C py 138 3.252252 5 C s
212 -2.973361 7 Cl s 249 2.429870 8 Cl s
53 -2.382368 2 S py 175 -2.359632 6 Cl s
51 2.005248 2 S s 139 -2.006289 5 C px
268 -1.371429 9 H s 178 -1.362091 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.937759D-02
MO Center= -5.6D-01, -1.9D-01, -7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.757027 5 C s 51 -4.220884 2 S s
212 -3.717400 7 Cl s 175 -3.293010 6 Cl s
140 2.990473 5 C py 268 2.146020 9 H s
53 1.928382 2 S py 215 1.593853 7 Cl pz
178 -1.446263 6 Cl pz 249 -0.726600 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.456985D-02
MO Center= 5.0D-01, 4.6D-02, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 4.323343 6 Cl s 141 3.386398 5 C pz
138 -2.989018 5 C s 212 -2.013714 7 Cl s
139 1.565086 5 C px 51 0.982920 2 S s
267 0.940094 9 H s 54 -0.845968 2 S pz
178 0.760892 6 Cl pz 249 -0.581138 8 Cl s
Vector 66 Occ=0.000000D+00 E= 9.839130D-02
MO Center= 3.6D-01, -1.1D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.744302 5 C s 212 -5.455783 7 Cl s
51 -5.061033 2 S s 175 -3.202344 6 Cl s
52 -2.665183 2 S px 249 -2.384940 8 Cl s
140 2.280600 5 C py 251 -1.559262 8 Cl py
14 1.451902 1 O s 215 1.361701 7 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.048512D-01
MO Center= 8.7D-01, 5.2D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.880301 5 C pz 175 4.181764 6 Cl s
212 -3.162004 7 Cl s 249 2.485852 8 Cl s
51 -2.159091 2 S s 139 -1.850366 5 C px
252 -1.394311 8 Cl pz 215 1.272072 7 Cl pz
176 1.195626 6 Cl px 138 -1.025664 5 C s
Vector 68 Occ=0.000000D+00 E= 1.113639D-01
MO Center= 1.2D+00, 3.4D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.718813 5 C s 249 -10.133750 8 Cl s
139 8.737115 5 C px 212 -8.123104 7 Cl s
51 5.950430 2 S s 175 -5.060549 6 Cl s
140 4.681569 5 C py 251 -2.267086 8 Cl py
250 2.088659 8 Cl px 134 -1.906724 5 C s
Vector 69 Occ=0.000000D+00 E= 1.168349D-01
MO Center= 1.2D-01, -3.2D-01, -9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.291810 5 C s 175 -7.202728 6 Cl s
141 -4.006102 5 C pz 140 2.467335 5 C py
139 -2.228894 5 C px 178 -1.927927 6 Cl pz
212 -1.286084 7 Cl s 268 -1.248519 9 H s
54 1.229985 2 S pz 177 1.212360 6 Cl py
Vector 70 Occ=0.000000D+00 E= 1.218290D-01
MO Center= 7.7D-01, 4.0D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.750355 5 C s 175 -6.622127 6 Cl s
249 -6.451224 8 Cl s 139 3.739767 5 C px
141 -3.570622 5 C pz 252 1.966566 8 Cl pz
178 -1.856937 6 Cl pz 212 -1.686041 7 Cl s
213 -1.633155 7 Cl px 250 1.500370 8 Cl px
Vector 71 Occ=0.000000D+00 E= 1.251199D-01
MO Center= 4.9D-01, 1.0D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.782401 5 C s 175 -7.160115 6 Cl s
141 -5.287275 5 C pz 249 -3.097084 8 Cl s
177 2.866648 6 Cl py 214 -1.662691 7 Cl py
215 1.524268 7 Cl pz 212 0.877115 7 Cl s
159 0.757255 6 Cl s 139 0.730787 5 C px
Vector 72 Occ=0.000000D+00 E= 1.266725D-01
MO Center= 3.2D-01, -3.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.846237 5 C s 249 -6.832154 8 Cl s
212 -6.230877 7 Cl s 141 4.155573 5 C pz
250 2.461754 8 Cl px 139 2.273146 5 C px
214 2.085040 7 Cl py 267 -1.342283 9 H s
134 -1.270103 5 C s 252 -1.221815 8 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.312256D-01
MO Center= 3.1D-01, 9.7D-01, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.153163 5 C s 212 -11.216618 7 Cl s
175 -8.032711 6 Cl s 140 6.753413 5 C py
51 3.610868 2 S s 178 -2.988453 6 Cl pz
139 -2.768267 5 C px 213 2.282048 7 Cl px
215 2.077156 7 Cl pz 214 1.988574 7 Cl py
Vector 74 Occ=0.000000D+00 E= 1.513203D-01
MO Center= 6.8D-01, 2.5D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.892107 5 C s 212 -7.840385 7 Cl s
175 -5.583648 6 Cl s 249 -3.444759 8 Cl s
51 -2.604022 2 S s 139 2.331888 5 C px
214 2.150701 7 Cl py 215 1.944638 7 Cl pz
109 -1.931826 4 O s 233 -1.838857 8 Cl s
Vector 75 Occ=0.000000D+00 E= 1.621271D-01
MO Center= 2.4D-01, 4.8D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -8.921046 7 Cl s 138 8.417937 5 C s
139 -3.544592 5 C px 215 2.744209 7 Cl pz
109 -2.514368 4 O s 159 -2.406567 6 Cl s
196 1.978167 7 Cl s 214 1.912533 7 Cl py
175 1.869669 6 Cl s 140 1.506965 5 C py
Vector 76 Occ=0.000000D+00 E= 1.766116D-01
MO Center= 3.3D-01, -4.2D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.333834 5 C s 249 -23.687510 8 Cl s
139 8.485408 5 C px 250 6.406223 8 Cl px
51 -5.185656 2 S s 175 -4.443363 6 Cl s
140 -3.806040 5 C py 14 2.938892 1 O s
233 2.472234 8 Cl s 251 -2.347408 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.869615D-01
MO Center= -8.8D-01, -4.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.606693 5 C s 175 -15.203135 6 Cl s
139 -12.103935 5 C px 249 8.868664 8 Cl s
140 7.234936 5 C py 212 -6.697564 7 Cl s
109 -5.260428 4 O s 178 -4.037678 6 Cl pz
51 -2.653203 2 S s 52 -2.095346 2 S px
Vector 78 Occ=0.000000D+00 E= 1.911831D-01
MO Center= -7.5D-01, -1.4D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.310937 5 C s 212 -16.909434 7 Cl s
175 -9.279214 6 Cl s 140 8.685219 5 C py
249 -5.443304 8 Cl s 35 -4.369331 2 S s
215 3.767962 7 Cl pz 51 -3.358257 2 S s
14 2.794857 1 O s 141 2.611552 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.084940D-01
MO Center= -1.0D+00, -7.0D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.173802 5 C s 249 -10.469817 8 Cl s
175 -9.509308 6 Cl s 139 6.870643 5 C px
141 -4.328301 5 C pz 178 -1.941658 6 Cl pz
250 1.706302 8 Cl px 213 -1.585762 7 Cl px
251 -1.513356 8 Cl py 83 1.463700 3 O pz
Vector 80 Occ=0.000000D+00 E= 2.194026D-01
MO Center= -1.1D+00, -1.1D+00, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.378962 5 C s 175 -13.800065 6 Cl s
212 -7.341665 7 Cl s 139 -6.170020 5 C px
51 -4.382622 2 S s 178 -3.232501 6 Cl pz
141 -2.765259 5 C pz 267 2.484667 9 H s
80 -2.437502 3 O s 140 2.422546 5 C py
Vector 81 Occ=0.000000D+00 E= 2.331398D-01
MO Center= -1.5D+00, -7.8D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.094327 5 C s 175 -6.308988 6 Cl s
140 5.151738 5 C py 141 -3.276906 5 C pz
212 -2.535889 7 Cl s 134 -1.852556 5 C s
110 1.625317 4 O px 81 1.576684 3 O px
178 -1.534085 6 Cl pz 14 1.448458 1 O s
Vector 82 Occ=0.000000D+00 E= 2.352711D-01
MO Center= -1.8D+00, -1.4D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 38.967863 5 C s 175 -17.581024 6 Cl s
212 -14.958429 7 Cl s 140 8.973131 5 C py
139 -7.929872 5 C px 109 -6.141465 4 O s
35 4.960229 2 S s 51 -4.543423 2 S s
178 -4.173404 6 Cl pz 215 3.147319 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.472383D-01
MO Center= -1.3D+00, -3.2D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.425162 5 C s 249 -9.165977 8 Cl s
139 6.144218 5 C px 212 -4.645832 7 Cl s
109 -4.323007 4 O s 51 4.258359 2 S s
175 -3.729461 6 Cl s 14 -2.690527 1 O s
134 2.398638 5 C s 140 2.272718 5 C py
Vector 84 Occ=0.000000D+00 E= 2.547632D-01
MO Center= -1.5D+00, -9.0D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.659181 5 C s 212 -9.990752 7 Cl s
51 -6.682004 2 S s 175 -6.112589 6 Cl s
140 5.291702 5 C py 139 -4.354299 5 C px
249 3.263883 8 Cl s 109 3.168173 4 O s
48 -2.873230 2 S px 14 2.681753 1 O s
Vector 85 Occ=0.000000D+00 E= 2.664122D-01
MO Center= -1.3D+00, -4.9D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.122277 5 C s 212 -9.446260 7 Cl s
249 -8.399073 8 Cl s 51 -6.178135 2 S s
250 2.462369 8 Cl px 175 -2.051558 6 Cl s
109 -2.024036 4 O s 80 1.931044 3 O s
49 1.895237 2 S py 141 1.832488 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.788085D-01
MO Center= -1.1D+00, -2.5D-01, 2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.441620 6 Cl s 249 -7.506325 8 Cl s
140 -7.220973 5 C py 14 5.066137 1 O s
139 4.916164 5 C px 48 4.762462 2 S px
109 -4.630651 4 O s 134 3.043913 5 C s
51 -2.875703 2 S s 212 2.777442 7 Cl s
Vector 87 Occ=0.000000D+00 E= 2.808432D-01
MO Center= -1.3D+00, -3.8D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.394614 2 S s 138 -6.554320 5 C s
139 5.942147 5 C px 249 -4.111714 8 Cl s
267 -3.380764 9 H s 134 -3.063079 5 C s
111 2.825067 4 O py 52 2.652654 2 S px
141 -2.590416 5 C pz 14 -2.520050 1 O s
Vector 88 Occ=0.000000D+00 E= 2.976754D-01
MO Center= -1.3D+00, -3.9D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.660218 5 C s 175 -12.878734 6 Cl s
141 -5.748575 5 C pz 14 -4.285597 1 O s
48 -3.540945 2 S px 139 -3.247262 5 C px
212 -2.866539 7 Cl s 249 -2.757213 8 Cl s
50 -2.728721 2 S pz 53 -2.493894 2 S py
Vector 89 Occ=0.000000D+00 E= 3.021606D-01
MO Center= -1.4D-01, -3.2D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.957360 5 C s 212 -10.116191 7 Cl s
249 -9.070047 8 Cl s 141 5.268607 5 C pz
139 4.622982 5 C px 80 3.510297 3 O s
214 2.399057 7 Cl py 50 -2.065163 2 S pz
250 1.988983 8 Cl px 112 -1.858239 4 O pz
Vector 90 Occ=0.000000D+00 E= 3.146918D-01
MO Center= -8.5D-01, -5.3D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.475554 5 C s 249 -11.108605 8 Cl s
212 -8.530546 7 Cl s 175 -8.358520 6 Cl s
51 -5.938579 2 S s 80 5.221321 3 O s
109 -3.626554 4 O s 14 -3.590117 1 O s
139 2.999821 5 C px 250 2.637945 8 Cl px
Vector 91 Occ=0.000000D+00 E= 3.197235D-01
MO Center= -8.2D-01, -1.1D+00, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.655448 7 Cl s 141 6.388982 5 C pz
80 -5.386346 3 O s 51 5.131973 2 S s
138 4.749600 5 C s 109 -3.424996 4 O s
175 2.828427 6 Cl s 53 -2.377581 2 S py
267 2.173203 9 H s 112 -2.107804 4 O pz
Vector 92 Occ=0.000000D+00 E= 3.317873D-01
MO Center= -1.7D-01, -2.1D-01, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.102530 5 C s 175 -15.514110 6 Cl s
212 -15.430956 7 Cl s 139 -13.175064 5 C px
249 10.587878 8 Cl s 80 -9.977373 3 O s
140 9.688697 5 C py 49 -5.440912 2 S py
109 -4.465024 4 O s 178 -4.315276 6 Cl pz
Vector 93 Occ=0.000000D+00 E= 3.399923D-01
MO Center= 9.4D-01, 3.7D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.888029 5 C py 51 4.336239 2 S s
14 -3.878227 1 O s 212 -3.433287 7 Cl s
139 -2.982882 5 C px 233 2.509360 8 Cl s
110 2.219098 4 O px 141 2.138046 5 C pz
134 -2.021467 5 C s 196 -1.771840 7 Cl s
Vector 94 Occ=0.000000D+00 E= 3.443538D-01
MO Center= 3.6D-01, 6.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.331036 5 C s 212 -9.021034 7 Cl s
139 -5.543622 5 C px 140 4.995957 5 C py
80 -4.147408 3 O s 175 -4.132913 6 Cl s
249 3.745256 8 Cl s 215 3.087249 7 Cl pz
159 -2.552047 6 Cl s 14 -2.357534 1 O s
Vector 95 Occ=0.000000D+00 E= 3.755365D-01
MO Center= -2.5D-01, -4.1D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.084384 5 C s 175 -10.233870 6 Cl s
109 -8.928719 4 O s 14 6.572318 1 O s
212 -6.260109 7 Cl s 249 -4.163813 8 Cl s
48 3.047943 2 S px 50 2.950505 2 S pz
139 -2.899611 5 C px 51 -2.741024 2 S s
Vector 96 Occ=0.000000D+00 E= 3.775667D-01
MO Center= -2.4D-01, -1.3D-01, -2.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.933193 5 C s 134 -4.801460 5 C s
212 -4.813060 7 Cl s 175 -4.345254 6 Cl s
140 2.797545 5 C py 109 -2.583531 4 O s
110 2.216653 4 O px 196 1.977212 7 Cl s
80 1.849508 3 O s 14 1.715395 1 O s
Vector 97 Occ=0.000000D+00 E= 3.942060D-01
MO Center= 4.2D-01, 6.2D-01, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.740743 5 C s 175 -12.289679 6 Cl s
212 -11.305038 7 Cl s 134 10.398265 5 C s
109 -7.893207 4 O s 249 -6.048169 8 Cl s
51 -4.995506 2 S s 159 -3.326266 6 Cl s
139 -3.255826 5 C px 130 -2.858165 5 C s
Vector 98 Occ=0.000000D+00 E= 3.976896D-01
MO Center= 3.3D-01, 1.2D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.088491 5 C s 212 -6.381232 7 Cl s
80 5.520163 3 O s 267 -4.336506 9 H s
175 -4.234283 6 Cl s 109 -3.837001 4 O s
110 2.914107 4 O px 83 -2.647101 3 O pz
48 2.296730 2 S px 51 2.255376 2 S s
Vector 99 Occ=0.000000D+00 E= 4.136325D-01
MO Center= 5.0D-02, 5.5D-01, 5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.893781 5 C s 212 -9.203128 7 Cl s
139 -7.571446 5 C px 80 -6.823612 3 O s
175 -5.157167 6 Cl s 249 4.832064 8 Cl s
109 -3.980431 4 O s 140 3.674840 5 C py
49 -3.475207 2 S py 141 2.491286 5 C pz
Vector 100 Occ=0.000000D+00 E= 4.175586D-01
MO Center= 5.5D-01, 4.0D-01, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.290616 5 C s 134 5.775961 5 C s
80 -4.828744 3 O s 175 -4.820095 6 Cl s
51 -3.019887 2 S s 109 -2.827457 4 O s
35 2.567915 2 S s 267 2.577330 9 H s
111 -2.174085 4 O py 110 -2.131810 4 O px
Vector 101 Occ=0.000000D+00 E= 4.230704D-01
MO Center= 1.2D+00, 4.3D-01, -6.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.471174 5 C s 134 6.953095 5 C s
109 -5.854896 4 O s 212 -5.402261 7 Cl s
175 -3.660440 6 Cl s 80 -3.432762 3 O s
159 -2.586762 6 Cl s 14 2.562832 1 O s
233 -2.512453 8 Cl s 111 -2.437014 4 O py
Vector 102 Occ=0.000000D+00 E= 4.310550D-01
MO Center= 1.3D+00, 1.3D-01, -7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.989996 3 O s 138 -2.526762 5 C s
35 -2.137146 2 S s 139 2.132565 5 C px
249 -2.084959 8 Cl s 212 1.566039 7 Cl s
196 -1.468430 7 Cl s 248 -1.466418 8 Cl pz
175 1.327195 6 Cl s 173 -1.297950 6 Cl py
Vector 103 Occ=0.000000D+00 E= 4.364270D-01
MO Center= 1.2D+00, 4.0D-01, -8.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.173779 8 Cl s 139 -3.559647 5 C px
80 -2.051198 3 O s 51 -1.677788 2 S s
212 -1.638920 7 Cl s 110 -1.555769 4 O px
176 1.205163 6 Cl px 250 -1.146251 8 Cl px
136 -1.117627 5 C py 174 1.046125 6 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.387343D-01
MO Center= 1.1D+00, 7.0D-01, 9.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.228010 8 Cl s 139 -3.234898 5 C px
233 -1.918596 8 Cl s 51 -1.833395 2 S s
110 -1.719560 4 O px 250 -1.510320 8 Cl px
138 -1.425216 5 C s 213 1.422323 7 Cl px
209 -1.212508 7 Cl px 211 -0.959541 7 Cl pz
Vector 105 Occ=0.000000D+00 E= 4.467909D-01
MO Center= 1.3D+00, -4.2D-01, 5.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.096078 5 C s 138 4.547338 5 C s
80 -3.646887 3 O s 267 3.226837 9 H s
110 -2.577214 4 O px 249 -2.226931 8 Cl s
111 -2.163209 4 O py 140 1.722979 5 C py
212 -1.633476 7 Cl s 130 -1.526522 5 C s
Vector 106 Occ=0.000000D+00 E= 4.510245D-01
MO Center= 7.2D-01, 7.6D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.427534 5 C px 134 3.161526 5 C s
212 2.950934 7 Cl s 249 -2.799976 8 Cl s
267 2.469578 9 H s 109 2.364106 4 O s
110 -1.818779 4 O px 14 -1.628529 1 O s
175 -1.634959 6 Cl s 50 -1.616341 2 S pz
Vector 107 Occ=0.000000D+00 E= 4.632536D-01
MO Center= 2.0D-01, 6.8D-02, 9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.651379 5 C s 212 -7.720358 7 Cl s
134 7.597460 5 C s 109 -6.746966 4 O s
14 6.449484 1 O s 80 -4.305628 3 O s
175 -4.044686 6 Cl s 249 -3.951568 8 Cl s
50 3.407472 2 S pz 51 -3.356749 2 S s
Vector 108 Occ=0.000000D+00 E= 4.721036D-01
MO Center= 5.1D-01, 3.2D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.495433 5 C s 35 4.080793 2 S s
14 -3.415801 1 O s 159 -2.977989 6 Cl s
139 -2.621240 5 C px 134 -2.562557 5 C s
80 -2.293896 3 O s 196 -2.208391 7 Cl s
48 -1.656505 2 S px 140 1.600672 5 C py
Vector 109 Occ=0.000000D+00 E= 4.768199D-01
MO Center= 3.2D-01, -2.6D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.327047 8 Cl s 14 -6.561771 1 O s
109 5.716725 4 O s 175 -5.573020 6 Cl s
134 -3.725485 5 C s 212 -3.709511 7 Cl s
140 3.682314 5 C py 233 -3.118407 8 Cl s
139 -3.077593 5 C px 51 3.034141 2 S s
Vector 110 Occ=0.000000D+00 E= 4.802119D-01
MO Center= 1.7D-02, 4.7D-01, -2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.392844 2 S s 139 2.752607 5 C px
249 -2.159083 8 Cl s 14 -2.016510 1 O s
51 1.946749 2 S s 140 1.812128 5 C py
159 -1.773715 6 Cl s 138 1.577893 5 C s
50 -1.479190 2 S pz 267 -1.224989 9 H s
Vector 111 Occ=0.000000D+00 E= 4.876646D-01
MO Center= 2.0D-01, 3.8D-01, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.867074 5 C s 175 -5.458909 6 Cl s
212 -5.444114 7 Cl s 249 -5.177581 8 Cl s
35 -5.108870 2 S s 14 4.623613 1 O s
51 -3.769482 2 S s 140 3.252777 5 C py
196 -2.986089 7 Cl s 139 2.521252 5 C px
Vector 112 Occ=0.000000D+00 E= 5.007532D-01
MO Center= -7.8D-02, -4.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.296871 7 Cl s 140 -3.778454 5 C py
267 3.475249 9 H s 51 -2.874140 2 S s
138 -2.832405 5 C s 141 -2.316729 5 C pz
249 -2.112299 8 Cl s 35 -1.898093 2 S s
82 1.643378 3 O py 215 -1.423500 7 Cl pz
center of mass
--------------
x = 0.01753866 y = 0.06312012 z = -0.01224695
moments of inertia (a.u.)
------------------
1405.172452164911 -450.874181788201 113.819468783483
-450.874181788201 2506.565236424205 110.898449744696
113.819468783483 110.898449744696 2566.394001566714
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.683206 1.678519 1.678519 -4.040243
1 0 1 0 -0.404133 -1.245907 -1.245907 2.087682
1 0 0 1 0.364993 0.294725 0.294725 -0.224458
2 2 0 0 -51.325859 -484.300095 -484.300095 917.274331
2 1 1 0 2.843646 -116.582156 -116.582156 236.007958
2 1 0 1 -2.394212 28.313354 28.313354 -59.020920
2 0 2 0 -51.390605 -211.254235 -211.254235 371.117865
2 0 1 1 0.449827 29.229103 29.229103 -58.008379
2 0 0 2 -56.212739 -192.848984 -192.848984 329.485229
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.672208 -0.965755 -1.723031 0.001053 -0.000885 -0.000558
2 S -3.444572 -0.785521 0.714041 0.001960 0.008964 -0.002349
3 O -3.824774 -3.521030 2.135250 0.004917 -0.004788 0.003403
4 O -0.195721 -1.495528 0.212513 -0.001555 0.002174 0.000558
5 C 1.458993 0.398814 -0.162409 -0.002113 -0.001672 0.000315
6 Cl 0.873063 2.116563 -3.056524 0.001156 -0.001645 0.002813
7 Cl 1.443679 2.677041 2.411113 0.000640 -0.001702 -0.002617
8 Cl 4.545609 -0.985926 -0.335826 -0.001470 0.002296 -0.000031
9 H -4.799394 -4.608893 1.008500 -0.004588 -0.002742 -0.001536
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.21 |
----------------------------------------
| WALL | 0.00 | 4.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2043.31353413 -1.3D-03 0.00744 0.00234 0.03622 0.06908 137.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44717 0.00008
2 Stretch 2 3 1.64364 0.00744
3 Stretch 2 4 1.77969 -0.00327
4 Stretch 3 9 0.97617 0.00498
5 Stretch 4 5 1.34573 -0.00326
6 Stretch 5 6 1.80773 -0.00341
7 Stretch 5 7 1.81883 -0.00309
8 Stretch 5 8 1.79256 -0.00228
9 Bend 1 2 3 107.14349 -0.00045
10 Bend 1 2 4 106.66895 -0.00035
11 Bend 2 3 9 107.73208 0.00077
12 Bend 2 4 5 119.55715 -0.00067
13 Bend 3 2 4 90.03162 -0.00192
14 Bend 4 5 6 112.82159 0.00011
15 Bend 4 5 7 112.36240 0.00063
16 Bend 4 5 8 107.21352 0.00164
17 Bend 6 5 7 107.47407 -0.00049
18 Bend 6 5 8 108.57032 -0.00098
19 Bend 7 5 8 108.26121 -0.00101
20 Torsion 1 2 3 9 -0.54004 -0.00161
21 Torsion 1 2 4 5 94.70173 0.00020
22 Torsion 2 4 5 6 -65.15787 -0.00014
23 Torsion 2 4 5 7 56.53658 -0.00024
24 Torsion 2 4 5 8 175.36422 -0.00007
25 Torsion 3 2 4 5 -157.36790 -0.00091
26 Torsion 4 2 3 9 -108.01859 -0.00057
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 75.4
Time prior to 1st pass: 75.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3134473776 -2.83D+03 3.85D-04 3.00D-03 76.4
d= 0,ls=0.0,diis 2 -2043.3138948658 -4.47D-04 1.31D-04 6.71D-04 77.5
d= 0,ls=0.0,diis 3 -2043.3138311816 6.37D-05 8.24D-05 1.30D-03 78.5
d= 0,ls=0.0,diis 4 -2043.3139600827 -1.29D-04 1.49D-05 2.10D-05 79.5
d= 0,ls=0.0,diis 5 -2043.3139616144 -1.53D-06 6.45D-06 7.11D-06 80.5
d= 0,ls=0.0,diis 6 -2043.3139622152 -6.01D-07 2.45D-06 5.02D-07 81.5
Total DFT energy = -2043.313962215221
One electron energy = -4376.163590168408
Coulomb energy = 1692.788224776234
Exchange-Corr. energy = -142.013920351478
Nuclear repulsion energy = 782.075323528431
Numeric. integr. density = 97.999999153983
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.094632D+00
MO Center= -1.8D+00, -4.2D-01, 3.7D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.506064 2 S py 41 0.491814 2 S pz
37 0.271028 2 S py 38 0.263462 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.172803D+00
MO Center= -1.7D+00, -9.2D-01, 1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331797 2 S s 72 0.283105 3 O s
6 0.267754 1 O s 101 0.226446 4 O s
33 -0.184371 2 S s 76 0.181739 3 O s
10 0.173143 1 O s 105 0.150183 4 O s
Vector 26 Occ=2.000000D+00 E=-1.113107D+00
MO Center= -4.1D-01, -6.6D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426835 4 O s 105 0.270117 4 O s
130 0.230332 5 C s 72 -0.204467 3 O s
Vector 27 Occ=2.000000D+00 E=-1.076826D+00
MO Center= -2.2D+00, -1.1D+00, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.392387 3 O s 6 0.376608 1 O s
76 -0.234310 3 O s 10 0.212819 1 O s
138 0.166247 5 C s
Vector 28 Occ=2.000000D+00 E=-9.183628D-01
MO Center= 9.6D-01, 3.5D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.342649 8 Cl s 158 0.309433 6 Cl s
195 0.304183 7 Cl s 130 0.274965 5 C s
101 -0.198764 4 O s 231 -0.193814 8 Cl s
138 -0.181091 5 C s 157 -0.173681 6 Cl s
194 -0.171343 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.503398D-01
MO Center= 1.5D+00, 2.2D-01, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.547494 8 Cl s 195 -0.368621 7 Cl s
231 -0.301590 8 Cl s 158 -0.251968 6 Cl s
194 0.204810 7 Cl s 233 0.194565 8 Cl s
230 -0.166497 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.458123D-01
MO Center= 6.2D-01, 1.1D+00, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.530041 6 Cl s 195 -0.464437 7 Cl s
157 -0.294877 6 Cl s 194 0.258791 7 Cl s
159 0.204310 6 Cl s 196 -0.181794 7 Cl s
156 -0.162912 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.565126D-01
MO Center= -1.2D+00, -8.7D-01, 3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.473567 2 S s 33 -0.229239 2 S s
6 -0.210128 1 O s 232 0.181064 8 Cl s
10 -0.154141 1 O s
Vector 32 Occ=2.000000D+00 E=-6.445654D-01
MO Center= -3.4D-01, -4.9D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.351709 5 C s 232 -0.204205 8 Cl s
138 -0.189603 5 C s 34 0.182970 2 S s
195 -0.171428 7 Cl s 74 0.157855 3 O py
101 -0.158282 4 O s 158 -0.156767 6 Cl s
Vector 33 Occ=2.000000D+00 E=-5.828686D-01
MO Center= -1.1D+00, -5.1D-01, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.188298 2 S s 74 0.187171 3 O py
10 0.182347 1 O s 130 -0.177399 5 C s
138 0.159639 5 C s
Vector 34 Occ=2.000000D+00 E=-5.569946D-01
MO Center= -7.8D-01, -1.9D-01, -7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.430504 5 C s 10 -0.221954 1 O s
130 -0.199302 5 C s 34 0.196708 2 S s
45 -0.183131 2 S px 6 -0.169211 1 O s
9 0.150836 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.346134D-01
MO Center= -6.6D-01, -6.5D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197903 2 S py 75 0.166381 3 O pz
76 0.153586 3 O s 103 0.151374 4 O py
Vector 36 Occ=2.000000D+00 E=-5.161434D-01
MO Center= 4.1D-01, 2.5D-01, -9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.220752 5 C pz 104 0.192381 4 O pz
108 0.169531 4 O pz 207 -0.164245 7 Cl py
170 0.152431 6 Cl py 171 -0.152364 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.015506D-01
MO Center= -6.1D-01, -7.4D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.299012 5 C s 46 0.209076 2 S py
243 -0.188488 8 Cl px 75 0.185443 3 O pz
76 0.160125 3 O s 131 0.157192 5 C px
Vector 38 Occ=2.000000D+00 E=-4.612369D-01
MO Center= -1.8D+00, -6.6D-01, -3.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.239688 1 O px 47 -0.222227 2 S pz
11 0.195678 1 O px 73 0.180184 3 O px
3 0.162614 1 O px 76 0.154956 3 O s
77 0.155178 3 O px
Vector 39 Occ=2.000000D+00 E=-4.462051D-01
MO Center= -4.6D-01, -3.4D-01, -4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.195629 1 O pz 45 -0.188549 2 S px
243 0.180718 8 Cl px 105 0.179352 4 O s
208 -0.163181 7 Cl pz 103 -0.155357 4 O py
13 0.152496 1 O pz 132 0.150065 5 C py
Vector 40 Occ=2.000000D+00 E=-4.081307D-01
MO Center= -1.3D+00, -1.1D+00, 6.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.280529 3 O px 77 0.263086 3 O px
69 0.192590 3 O px 75 -0.151873 3 O pz
Vector 41 Occ=2.000000D+00 E=-3.916455D-01
MO Center= -8.4D-01, -3.8D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199619 1 O py 12 0.188390 1 O py
169 -0.176777 6 Cl px 75 -0.164050 3 O pz
79 -0.161810 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.743017D-01
MO Center= 2.1D-01, -1.9D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.285219 7 Cl px 244 0.202254 8 Cl py
197 -0.179415 7 Cl px 209 0.177308 7 Cl px
7 -0.160276 1 O px
Vector 43 Occ=2.000000D+00 E=-3.618887D-01
MO Center= 3.4D-01, 1.7D-01, -4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.255154 6 Cl px 138 -0.204208 5 C s
245 -0.181436 8 Cl pz 244 0.177661 8 Cl py
207 0.171737 7 Cl py 170 0.162100 6 Cl py
160 -0.159712 6 Cl px 172 0.152073 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.585654D-01
MO Center= 2.8D-01, 6.8D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.311030 7 Cl py 170 0.299263 6 Cl py
198 -0.194016 7 Cl py 210 0.190134 7 Cl py
161 -0.186612 6 Cl py 173 0.183083 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.503751D-01
MO Center= 6.4D-01, 1.6D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.260016 8 Cl pz 171 0.250511 6 Cl pz
104 0.226342 4 O pz 108 0.226655 4 O pz
208 0.210755 7 Cl pz 248 0.173016 8 Cl pz
162 -0.160783 6 Cl pz 206 0.160839 7 Cl px
236 -0.161244 8 Cl pz 100 0.156202 4 O pz
Vector 46 Occ=2.000000D+00 E=-3.312186D-01
MO Center= 4.4D-02, 2.4D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.270949 6 Cl px 206 0.265206 7 Cl px
244 -0.246436 8 Cl py 35 0.193175 2 S s
172 0.181489 6 Cl px 209 0.177726 7 Cl px
34 0.168043 2 S s 160 -0.166584 6 Cl px
197 -0.163831 7 Cl px 247 -0.162245 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.268404D-01
MO Center= 7.1D-01, -5.0D-02, 1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.307990 8 Cl py 206 -0.234996 7 Cl px
247 0.205735 8 Cl py 138 -0.199897 5 C s
235 -0.189062 8 Cl py 243 0.181526 8 Cl px
209 -0.166203 7 Cl px 35 0.162250 2 S s
Vector 48 Occ=2.000000D+00 E=-3.227911D-01
MO Center= 5.0D-01, 5.4D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286964 6 Cl px 170 0.238511 6 Cl py
172 0.193302 6 Cl px 208 0.188408 7 Cl pz
160 -0.176130 6 Cl px 244 -0.166927 8 Cl py
207 -0.164164 7 Cl py 245 0.156263 8 Cl pz
173 0.154790 6 Cl py
Vector 49 Occ=2.000000D+00 E=-3.150796D-01
MO Center= 1.1D+00, 6.7D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.337099 8 Cl pz 170 -0.244692 6 Cl py
248 0.231307 8 Cl pz 206 -0.214882 7 Cl px
207 0.206989 7 Cl py 236 -0.205235 8 Cl pz
169 0.192400 6 Cl px 171 -0.184324 6 Cl pz
208 -0.177349 7 Cl pz 173 -0.165845 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.226819D-02
MO Center= -1.4D+00, -2.0D-01, 2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.243732 5 C s 48 -0.742763 2 S px
212 -0.660685 7 Cl s 175 -0.569087 6 Cl s
45 -0.496277 2 S px 109 0.392893 4 O s
140 0.384886 5 C py 80 -0.310191 3 O s
42 -0.239463 2 S px 105 0.217875 4 O s
Vector 51 Occ=0.000000D+00 E=-6.588386D-02
MO Center= 1.0D+00, 3.3D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.929524 5 C s 249 -1.614500 8 Cl s
175 -1.285724 6 Cl s 212 -1.237362 7 Cl s
134 0.691354 5 C s 139 0.651017 5 C px
130 0.481421 5 C s 250 0.474979 8 Cl px
140 0.410937 5 C py 178 -0.380206 6 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.459610D-02
MO Center= -1.3D+00, -4.8D-01, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.961497 5 C s 80 0.860650 3 O s
212 -0.858162 7 Cl s 14 -0.712752 1 O s
50 -0.696368 2 S pz 49 0.573103 2 S py
140 0.498450 5 C py 268 -0.498353 9 H s
51 0.459494 2 S s 175 -0.448952 6 Cl s
Vector 53 Occ=0.000000D+00 E=-2.076741D-02
MO Center= -9.8D-01, -5.9D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.219350 6 Cl s 268 0.790757 9 H s
249 -0.703574 8 Cl s 141 0.673248 5 C pz
139 0.503346 5 C px 140 -0.484793 5 C py
14 -0.428426 1 O s 137 0.406218 5 C pz
178 0.377886 6 Cl pz 50 -0.371534 2 S pz
Vector 54 Occ=0.000000D+00 E=-1.558508D-02
MO Center= -4.5D-01, -9.6D-01, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.193832 5 C s 175 -1.170895 6 Cl s
249 1.032341 8 Cl s 268 0.895088 9 H s
139 -0.808455 5 C px 212 -0.573480 7 Cl s
109 -0.557445 4 O s 140 0.555416 5 C py
178 -0.479844 6 Cl pz 267 0.431771 9 H s
Vector 55 Occ=0.000000D+00 E= 1.340374D-03
MO Center= -5.6D-01, 3.4D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.846199 8 Cl s 212 1.714311 7 Cl s
139 1.167863 5 C px 140 -1.000637 5 C py
14 -0.793344 1 O s 141 -0.701120 5 C pz
250 0.662110 8 Cl px 50 -0.654832 2 S pz
215 -0.564863 7 Cl pz 80 0.523292 3 O s
Vector 56 Occ=0.000000D+00 E= 1.502760D-02
MO Center= 1.1D-01, 8.0D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.081625 8 Cl s 139 -2.545088 5 C px
51 -2.133247 2 S s 140 1.357357 5 C py
175 -1.324569 6 Cl s 250 -1.073458 8 Cl px
138 -0.985945 5 C s 134 0.945646 5 C s
212 -0.576151 7 Cl s 53 -0.550592 2 S py
Vector 57 Occ=0.000000D+00 E= 2.813528D-02
MO Center= -2.0D-01, -7.1D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.320166 2 S s 212 0.898827 7 Cl s
140 -0.779767 5 C py 14 -0.773614 1 O s
52 0.772867 2 S px 134 -0.743399 5 C s
54 -0.710124 2 S pz 178 -0.511247 6 Cl pz
48 -0.478919 2 S px 250 0.475140 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.225824D-02
MO Center= -1.2D+00, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.418898 5 C s 139 -2.380631 5 C px
249 1.915334 8 Cl s 212 -1.846363 7 Cl s
175 -1.663902 6 Cl s 35 1.475001 2 S s
52 -1.466527 2 S px 109 -1.193788 4 O s
49 -0.979999 2 S py 140 0.801206 5 C py
Vector 59 Occ=0.000000D+00 E= 5.032007D-02
MO Center= 3.1D-01, 1.9D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.534453 6 Cl s 212 -1.043028 7 Cl s
178 0.982282 6 Cl pz 54 0.970349 2 S pz
139 -0.773482 5 C px 51 -0.740776 2 S s
141 0.728883 5 C pz 267 -0.725055 9 H s
50 -0.686170 2 S pz 177 -0.683452 6 Cl py
Vector 60 Occ=0.000000D+00 E= 5.810410D-02
MO Center= 3.7D-01, 5.4D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.871414 2 S s 212 2.772818 7 Cl s
138 -2.091646 5 C s 139 1.999056 5 C px
249 -1.747316 8 Cl s 214 -1.359678 7 Cl py
268 -1.174518 9 H s 215 -1.092780 7 Cl pz
141 -0.933698 5 C pz 53 -0.797063 2 S py
Vector 61 Occ=0.000000D+00 E= 6.225406D-02
MO Center= 6.3D-01, -3.7D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.937999 5 C s 51 -5.695367 2 S s
139 -4.080148 5 C px 175 -3.136845 6 Cl s
212 -2.792587 7 Cl s 52 -2.339903 2 S px
14 1.827853 1 O s 109 -1.081846 4 O s
250 1.049700 8 Cl px 178 -1.036683 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.104125D-02
MO Center= -1.5D+00, -9.0D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.801425 2 S s 268 -1.710387 9 H s
138 -1.670233 5 C s 54 -1.619281 2 S pz
139 1.180598 5 C px 53 -1.173127 2 S py
175 1.038775 6 Cl s 52 -1.025693 2 S px
267 0.950858 9 H s 212 0.902766 7 Cl s
Vector 63 Occ=0.000000D+00 E= 8.082438D-02
MO Center= -4.3D-01, 3.0D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.724674 5 C py 138 2.968691 5 C s
212 -2.822054 7 Cl s 249 2.509623 8 Cl s
53 -2.399035 2 S py 175 -2.323549 6 Cl s
51 2.090574 2 S s 139 -2.054424 5 C px
268 -1.409895 9 H s 178 -1.350461 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.934597D-02
MO Center= -5.5D-01, -1.7D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.825113 5 C s 51 -4.269083 2 S s
212 -3.713389 7 Cl s 175 -3.214453 6 Cl s
140 2.985880 5 C py 268 2.142922 9 H s
53 1.894344 2 S py 215 1.607344 7 Cl pz
178 -1.442998 6 Cl pz 249 -0.820378 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.485856D-02
MO Center= 5.2D-01, 1.0D-01, 4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 4.282512 6 Cl s 138 -3.527760 5 C s
141 3.162817 5 C pz 212 -1.663106 7 Cl s
139 1.598501 5 C px 51 1.242696 2 S s
267 0.899905 9 H s 54 -0.812052 2 S pz
178 0.784682 6 Cl pz 249 -0.559008 8 Cl s
Vector 66 Occ=0.000000D+00 E= 9.822800D-02
MO Center= 3.8D-01, -6.2D-02, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.516826 5 C s 212 -5.009224 7 Cl s
51 -4.752399 2 S s 175 -2.708711 6 Cl s
52 -2.596397 2 S px 249 -2.273169 8 Cl s
140 1.978992 5 C py 251 -1.493718 8 Cl py
14 1.386352 1 O s 215 1.231772 7 Cl pz
Vector 67 Occ=0.000000D+00 E= 1.050328D-01
MO Center= 9.0D-01, 4.8D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.042931 5 C pz 175 4.025743 6 Cl s
212 -3.629440 7 Cl s 51 -2.147745 2 S s
249 1.988324 8 Cl s 139 -1.515099 5 C px
252 -1.426120 8 Cl pz 215 1.368591 7 Cl pz
176 1.139432 6 Cl px 54 -1.018824 2 S pz
Vector 68 Occ=0.000000D+00 E= 1.115860D-01
MO Center= 1.2D+00, 3.2D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.148561 5 C s 249 -9.948859 8 Cl s
139 8.635892 5 C px 212 -7.728471 7 Cl s
51 5.887726 2 S s 175 -4.991794 6 Cl s
140 4.628893 5 C py 251 -2.283077 8 Cl py
250 2.073437 8 Cl px 134 -1.963801 5 C s
Vector 69 Occ=0.000000D+00 E= 1.165647D-01
MO Center= 2.9D-01, -2.5D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.852207 5 C s 175 -7.530670 6 Cl s
141 -4.149897 5 C pz 140 2.428572 5 C py
139 -2.285389 5 C px 178 -2.048293 6 Cl pz
177 1.335400 6 Cl py 212 -1.316273 7 Cl s
54 1.186266 2 S pz 268 -1.160570 9 H s
Vector 70 Occ=0.000000D+00 E= 1.219114D-01
MO Center= 7.2D-01, 3.8D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.480697 5 C s 249 -6.120435 8 Cl s
175 -6.009850 6 Cl s 139 3.726721 5 C px
141 -3.330217 5 C pz 252 1.933661 8 Cl pz
178 -1.714484 6 Cl pz 213 -1.607077 7 Cl px
51 1.493307 2 S s 212 -1.386276 7 Cl s
Vector 71 Occ=0.000000D+00 E= 1.252634D-01
MO Center= 4.8D-01, 1.0D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.354787 5 C s 175 -7.281882 6 Cl s
141 -5.476620 5 C pz 177 2.848550 6 Cl py
249 -2.830977 8 Cl s 214 -1.734563 7 Cl py
215 1.470739 7 Cl pz 212 1.038795 7 Cl s
51 0.798996 2 S s 140 0.743284 5 C py
Vector 72 Occ=0.000000D+00 E= 1.264153D-01
MO Center= 2.5D-01, -4.4D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.664674 5 C s 249 -7.175157 8 Cl s
212 -6.295555 7 Cl s 141 3.731063 5 C pz
250 2.522234 8 Cl px 139 2.383406 5 C px
214 2.004617 7 Cl py 267 -1.415661 9 H s
109 -1.250035 4 O s 134 -1.244432 5 C s
Vector 73 Occ=0.000000D+00 E= 1.309431D-01
MO Center= 3.1D-01, 9.8D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.774384 5 C s 212 -11.192624 7 Cl s
175 -7.721035 6 Cl s 140 6.667073 5 C py
51 3.566053 2 S s 178 -2.930769 6 Cl pz
139 -2.818593 5 C px 213 2.250751 7 Cl px
141 2.116452 5 C pz 215 2.072643 7 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.513013D-01
MO Center= 7.0D-01, 2.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.401077 5 C s 212 -7.677009 7 Cl s
175 -5.285528 6 Cl s 249 -3.478889 8 Cl s
51 -2.541046 2 S s 139 2.472264 5 C px
214 2.105318 7 Cl py 215 1.928574 7 Cl pz
109 -1.904566 4 O s 233 -1.839968 8 Cl s
Vector 75 Occ=0.000000D+00 E= 1.617872D-01
MO Center= 2.3D-01, 4.6D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -8.769828 7 Cl s 138 8.703970 5 C s
139 -3.272213 5 C px 215 2.745892 7 Cl pz
109 -2.441940 4 O s 159 -2.402908 6 Cl s
196 1.955852 7 Cl s 214 1.854505 7 Cl py
175 1.658463 6 Cl s 49 -1.481114 2 S py
Vector 76 Occ=0.000000D+00 E= 1.768547D-01
MO Center= 3.0D-01, -4.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.824750 5 C s 249 -23.262879 8 Cl s
139 8.145008 5 C px 250 6.316384 8 Cl px
51 -5.310738 2 S s 175 -4.778182 6 Cl s
140 -3.431819 5 C py 14 2.982088 1 O s
212 -2.581263 7 Cl s 233 2.428839 8 Cl s
Vector 77 Occ=0.000000D+00 E= 1.873268D-01
MO Center= -9.6D-01, -4.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.843958 5 C s 175 -15.859120 6 Cl s
139 -11.637375 5 C px 249 8.425585 8 Cl s
140 8.058769 5 C py 212 -8.028902 7 Cl s
109 -5.253131 4 O s 178 -4.180758 6 Cl pz
51 -2.666405 2 S s 53 -2.131873 2 S py
Vector 78 Occ=0.000000D+00 E= 1.910866D-01
MO Center= -8.6D-01, -2.9D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.590145 5 C s 212 -15.352283 7 Cl s
140 7.635934 5 C py 175 -6.487694 6 Cl s
249 -4.817218 8 Cl s 35 -4.405605 2 S s
215 3.439800 7 Cl pz 141 3.071380 5 C pz
51 -2.887848 2 S s 14 2.670664 1 O s
Vector 79 Occ=0.000000D+00 E= 2.087568D-01
MO Center= -8.6D-01, -5.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.975914 5 C s 249 -11.022343 8 Cl s
175 -9.531584 6 Cl s 139 7.203798 5 C px
141 -4.153580 5 C pz 178 -1.962486 6 Cl pz
250 1.810995 8 Cl px 251 -1.609441 8 Cl py
213 -1.584911 7 Cl px 109 1.466701 4 O s
Vector 80 Occ=0.000000D+00 E= 2.194189D-01
MO Center= -1.1D+00, -1.1D+00, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.813854 5 C s 175 -12.987348 6 Cl s
212 -7.095626 7 Cl s 139 -6.350627 5 C px
51 -4.323428 2 S s 178 -3.066772 6 Cl pz
80 -2.474357 3 O s 141 -2.443752 5 C pz
267 2.451080 9 H s 53 2.310137 2 S py
Vector 81 Occ=0.000000D+00 E= 2.323753D-01
MO Center= -1.5D+00, -7.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.236792 6 Cl s 140 4.040289 5 C py
138 3.422577 5 C s 141 -3.158852 5 C pz
134 -1.823769 5 C s 14 1.663732 1 O s
81 1.449912 3 O px 110 1.415895 4 O px
139 1.361602 5 C px 53 -1.154915 2 S py
Vector 82 Occ=0.000000D+00 E= 2.350114D-01
MO Center= -1.7D+00, -1.8D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 39.816403 5 C s 175 -18.198137 6 Cl s
212 -15.371322 7 Cl s 140 9.459683 5 C py
139 -8.282819 5 C px 109 -6.044653 4 O s
51 -4.949259 2 S s 35 4.766562 2 S s
178 -4.351567 6 Cl pz 215 3.280370 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.471832D-01
MO Center= -1.3D+00, -3.0D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.851757 5 C s 249 -9.345764 8 Cl s
139 6.189476 5 C px 212 -4.588682 7 Cl s
109 -4.267324 4 O s 51 4.068016 2 S s
175 -3.964377 6 Cl s 14 -2.646263 1 O s
134 2.377462 5 C s 140 2.317594 5 C py
Vector 84 Occ=0.000000D+00 E= 2.541049D-01
MO Center= -1.5D+00, -9.0D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.675853 5 C s 212 -9.687470 7 Cl s
51 -6.374666 2 S s 175 -5.917749 6 Cl s
140 5.333443 5 C py 139 -4.321443 5 C px
249 3.574281 8 Cl s 109 3.306745 4 O s
48 -2.971528 2 S px 80 -2.618440 3 O s
Vector 85 Occ=0.000000D+00 E= 2.660481D-01
MO Center= -1.4D+00, -4.8D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.123216 5 C s 212 -9.249018 7 Cl s
249 -9.096431 8 Cl s 51 -5.849622 2 S s
250 2.603720 8 Cl px 80 2.204362 3 O s
175 -2.043499 6 Cl s 49 1.886932 2 S py
53 1.812081 2 S py 109 -1.781628 4 O s
Vector 86 Occ=0.000000D+00 E= 2.783557D-01
MO Center= -1.2D+00, -2.9D-01, 2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.719254 6 Cl s 140 -7.043564 5 C py
249 -6.789971 8 Cl s 14 5.714372 1 O s
48 4.746300 2 S px 109 -4.690241 4 O s
139 4.196507 5 C px 51 -4.175382 2 S s
134 3.500215 5 C s 141 3.005614 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.800114D-01
MO Center= -1.2D+00, -4.1D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.439935 2 S s 138 -8.061283 5 C s
139 6.640411 5 C px 249 -4.777253 8 Cl s
267 -3.507041 9 H s 212 3.265687 7 Cl s
111 2.834535 4 O py 140 -2.824147 5 C py
134 -2.791680 5 C s 175 2.614354 6 Cl s
Vector 88 Occ=0.000000D+00 E= 2.978841D-01
MO Center= -1.3D+00, -3.7D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.814567 5 C s 175 -12.537926 6 Cl s
141 -5.801204 5 C pz 14 -3.982884 1 O s
139 -3.343726 5 C px 48 -3.280987 2 S px
50 -2.710357 2 S pz 249 -2.585175 8 Cl s
53 -2.531175 2 S py 51 -2.508780 2 S s
Vector 89 Occ=0.000000D+00 E= 3.018405D-01
MO Center= -1.4D-01, -3.2D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.471294 5 C s 212 -9.693554 7 Cl s
249 -8.696746 8 Cl s 141 5.101119 5 C pz
139 4.309773 5 C px 80 3.369673 3 O s
214 2.317956 7 Cl py 50 -2.161324 2 S pz
250 1.930945 8 Cl px 112 -1.818643 4 O pz
Vector 90 Occ=0.000000D+00 E= 3.143059D-01
MO Center= -8.2D-01, -5.8D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.938794 5 C s 249 -11.080780 8 Cl s
175 -8.359900 6 Cl s 212 -8.038348 7 Cl s
51 -6.243090 2 S s 80 5.755248 3 O s
14 -3.683327 1 O s 109 -3.442542 4 O s
139 2.989495 5 C px 250 2.663392 8 Cl px
Vector 91 Occ=0.000000D+00 E= 3.184069D-01
MO Center= -8.9D-01, -1.1D+00, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.227271 5 C s 212 -7.672314 7 Cl s
141 6.416757 5 C pz 80 -5.111103 3 O s
51 4.589379 2 S s 109 -3.819331 4 O s
53 -2.340131 2 S py 249 -2.328352 8 Cl s
267 2.236347 9 H s 112 -2.078873 4 O pz
Vector 92 Occ=0.000000D+00 E= 3.319818D-01
MO Center= -1.7D-01, -2.3D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.424234 5 C s 212 -15.182281 7 Cl s
175 -15.014676 6 Cl s 139 -13.002658 5 C px
249 10.475625 8 Cl s 80 -10.145019 3 O s
140 9.384518 5 C py 49 -5.405201 2 S py
109 -4.432759 4 O s 178 -4.182156 6 Cl pz
Vector 93 Occ=0.000000D+00 E= 3.410282D-01
MO Center= 9.4D-01, 3.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.888853 5 C py 51 4.389681 2 S s
14 -4.005407 1 O s 212 -3.370613 7 Cl s
139 -3.104789 5 C px 233 2.497872 8 Cl s
110 2.164372 4 O px 141 2.125608 5 C pz
134 -2.042901 5 C s 196 -1.702639 7 Cl s
Vector 94 Occ=0.000000D+00 E= 3.451866D-01
MO Center= 4.3D-01, 6.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.899842 5 C s 212 -8.366118 7 Cl s
139 -5.302106 5 C px 140 4.666299 5 C py
80 -4.037597 3 O s 249 3.785480 8 Cl s
175 -3.592104 6 Cl s 215 2.993486 7 Cl pz
159 -2.557163 6 Cl s 196 2.417600 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.760908D-01
MO Center= -8.6D-01, -4.3D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.813293 5 C s 175 -7.247284 6 Cl s
109 -6.610161 4 O s 14 5.055648 1 O s
212 -3.081273 7 Cl s 249 -2.932070 8 Cl s
141 -2.895806 5 C pz 48 2.565115 2 S px
50 2.372603 2 S pz 139 -2.147256 5 C px
Vector 96 Occ=0.000000D+00 E= 3.774001D-01
MO Center= 4.2D-01, -9.8D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.872017 5 C s 175 -8.110634 6 Cl s
212 -6.865413 7 Cl s 109 -6.073840 4 O s
134 -4.535242 5 C s 14 4.224975 1 O s
140 3.551892 5 C py 139 -2.646785 5 C px
110 2.431181 4 O px 249 -2.255377 8 Cl s
Vector 97 Occ=0.000000D+00 E= 3.941418D-01
MO Center= 3.9D-01, 6.5D-01, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.692472 5 C s 175 -12.332587 6 Cl s
212 -11.294086 7 Cl s 134 10.602863 5 C s
109 -8.228446 4 O s 249 -5.690300 8 Cl s
51 -5.033030 2 S s 139 -3.635105 5 C px
159 -3.324472 6 Cl s 130 -2.892152 5 C s
Vector 98 Occ=0.000000D+00 E= 3.979470D-01
MO Center= 2.8D-01, 8.4D-02, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.294859 5 C s 212 -6.656455 7 Cl s
80 5.323448 3 O s 175 -4.566321 6 Cl s
267 -4.512274 9 H s 109 -4.182828 4 O s
110 3.038519 4 O px 83 -2.699427 3 O pz
51 2.602373 2 S s 48 2.403433 2 S px
Vector 99 Occ=0.000000D+00 E= 4.142032D-01
MO Center= 8.1D-02, 5.1D-01, 4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.040060 5 C s 212 -8.877381 7 Cl s
139 -7.394832 5 C px 80 -6.289000 3 O s
249 5.103627 8 Cl s 175 -4.277468 6 Cl s
109 -3.646853 4 O s 140 3.460240 5 C py
49 -3.283221 2 S py 141 2.883211 5 C pz
Vector 100 Occ=0.000000D+00 E= 4.173164D-01
MO Center= 4.9D-01, 3.9D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.270312 5 C s 134 5.984599 5 C s
80 -5.711482 3 O s 175 -5.021798 6 Cl s
109 -3.226775 4 O s 51 -3.118601 2 S s
212 -2.818965 7 Cl s 267 2.712288 9 H s
35 2.666481 2 S s 110 -2.312662 4 O px
Vector 101 Occ=0.000000D+00 E= 4.233702D-01
MO Center= 1.2D+00, 4.3D-01, -6.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.832385 5 C s 134 6.504159 5 C s
109 -5.645055 4 O s 212 -5.223328 7 Cl s
175 -3.409722 6 Cl s 80 -3.325350 3 O s
14 2.550383 1 O s 159 -2.544658 6 Cl s
233 -2.405773 8 Cl s 111 -2.343983 4 O py
Vector 102 Occ=0.000000D+00 E= 4.312401D-01
MO Center= 1.3D+00, 1.4D-01, -6.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.911460 3 O s 35 -2.141465 2 S s
249 -1.992274 8 Cl s 139 1.874926 5 C px
138 -1.620715 5 C s 196 -1.544587 7 Cl s
248 -1.494126 8 Cl pz 173 -1.285010 6 Cl py
212 1.242381 7 Cl s 49 1.120913 2 S py
Vector 103 Occ=0.000000D+00 E= 4.370482D-01
MO Center= 1.2D+00, 4.6D-01, -8.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.861195 8 Cl s 139 -3.181953 5 C px
80 -1.968146 3 O s 51 -1.612590 2 S s
110 -1.449245 4 O px 212 -1.420208 7 Cl s
176 1.150242 6 Cl px 136 -1.090904 5 C py
174 1.067217 6 Cl pz 250 -1.063782 8 Cl px
Vector 104 Occ=0.000000D+00 E= 4.393960D-01
MO Center= 1.1D+00, 6.7D-01, 9.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.372295 8 Cl s 139 -3.294546 5 C px
51 -1.980342 2 S s 233 -1.953276 8 Cl s
110 -1.798868 4 O px 250 -1.540578 8 Cl px
138 -1.423135 5 C s 213 1.404848 7 Cl px
209 -1.202928 7 Cl px 211 -0.981431 7 Cl pz
Vector 105 Occ=0.000000D+00 E= 4.473616D-01
MO Center= 1.3D+00, -3.9D-01, -3.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.195185 5 C s 138 4.358721 5 C s
80 -3.585074 3 O s 267 3.224280 9 H s
110 -2.539972 4 O px 111 -2.175847 4 O py
249 -2.151350 8 Cl s 212 -1.679358 7 Cl s
130 -1.553589 5 C s 140 1.473026 5 C py
Vector 106 Occ=0.000000D+00 E= 4.512642D-01
MO Center= 7.1D-01, 7.4D-01, -1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.390274 5 C px 134 3.293474 5 C s
212 3.036728 7 Cl s 249 -2.699137 8 Cl s
267 2.612799 9 H s 109 2.576987 4 O s
110 -1.961667 4 O px 14 -1.802500 1 O s
50 -1.744289 2 S pz 48 -1.481485 2 S px
Vector 107 Occ=0.000000D+00 E= 4.637848D-01
MO Center= 2.4D-01, 1.3D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.008528 5 C s 134 7.807325 5 C s
212 -7.053407 7 Cl s 14 6.691738 1 O s
109 -6.640822 4 O s 80 -4.061716 3 O s
249 -4.025223 8 Cl s 50 3.484613 2 S pz
175 -3.381645 6 Cl s 51 -3.316791 2 S s
Vector 108 Occ=0.000000D+00 E= 4.726916D-01
MO Center= 5.2D-01, 2.5D-01, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.246637 5 C s 35 3.994922 2 S s
80 -3.271358 3 O s 14 -3.165118 1 O s
159 -2.908642 6 Cl s 139 -2.825423 5 C px
196 -1.986933 7 Cl s 48 -1.797983 2 S px
140 1.799115 5 C py 267 1.779199 9 H s
Vector 109 Occ=0.000000D+00 E= 4.764996D-01
MO Center= 3.4D-01, -2.4D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.126129 8 Cl s 14 -6.136099 1 O s
175 -5.536790 6 Cl s 109 5.273839 4 O s
212 -4.007830 7 Cl s 140 3.662655 5 C py
134 -3.394035 5 C s 139 -3.124402 5 C px
233 -3.022371 8 Cl s 51 2.881848 2 S s
Vector 110 Occ=0.000000D+00 E= 4.804076D-01
MO Center= -6.5D-03, 4.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.768146 2 S s 14 -2.553426 1 O s
139 2.427530 5 C px 51 2.146881 2 S s
50 -1.761540 2 S pz 159 -1.642087 6 Cl s
249 -1.590903 8 Cl s 140 1.513740 5 C py
109 1.427364 4 O s 141 -1.209909 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.882720D-01
MO Center= 2.9D-01, 4.3D-01, 2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.004729 5 C s 249 -5.555058 8 Cl s
175 -5.503659 6 Cl s 212 -5.364638 7 Cl s
35 -4.850914 2 S s 14 4.535235 1 O s
51 -3.529852 2 S s 140 3.286717 5 C py
196 -2.897636 7 Cl s 139 2.804679 5 C px
Vector 112 Occ=0.000000D+00 E= 5.009961D-01
MO Center= -1.8D-02, -4.2D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.278437 7 Cl s 140 -3.929227 5 C py
138 -3.900411 5 C s 267 3.427682 9 H s
51 -2.653483 2 S s 141 -2.154785 5 C pz
35 -2.071080 2 S s 249 -1.982670 8 Cl s
82 1.669985 3 O py 159 1.595668 6 Cl s
center of mass
--------------
x = 0.01464541 y = 0.06205305 z = -0.01267510
moments of inertia (a.u.)
------------------
1412.693708025954 -450.516155073039 114.265759601700
-450.516155073039 2523.444407841770 110.750109282855
114.265759601700 110.750109282855 2575.087051676871
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.728155 1.793153 1.793153 -4.314462
1 0 1 0 -0.448880 -1.217244 -1.217244 1.985608
1 0 0 1 0.376930 0.322178 0.322178 -0.267427
2 2 0 0 -51.315536 -486.480898 -486.480898 921.646260
2 1 1 0 2.869194 -116.449584 -116.449584 235.768362
2 1 0 1 -2.432338 28.407709 28.407709 -59.247756
2 0 2 0 -51.325011 -211.096796 -211.096796 370.868581
2 0 1 1 0.359593 29.149711 29.149711 -57.939829
2 0 0 2 -56.268876 -194.800954 -194.800954 333.333032
Line search:
step= 1.00 grad=-6.3D-04 hess= 2.0D-04 energy= -2043.313962 mode=downhill
new step= 1.57 predicted energy= -2043.314027
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.47750611 -0.52761726 -0.92229986
2 S 16.0000 -1.83130529 -0.42256913 0.36961870
3 O 8.0000 -2.04761685 -1.84058784 1.14377529
4 O 8.0000 -0.08552295 -0.80117814 0.10253762
5 C 6.0000 0.77702317 0.20849094 -0.08847755
6 Cl 17.0000 0.45565373 1.13787859 -1.62320703
7 Cl 17.0000 0.75744296 1.40624709 1.29915090
8 Cl 17.0000 2.41505017 -0.52570687 -0.18612375
9 H 1.0000 -2.52225292 -2.42928269 0.54195844
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.9840942664
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.4742459299 1.9248952358 -0.2947239895
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 81.7
Time prior to 1st pass: 81.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3138631058 -2.82D+03 2.17D-04 9.71D-04 82.7
d= 0,ls=0.0,diis 2 -2043.3140068806 -1.44D-04 7.50D-05 2.26D-04 83.7
d= 0,ls=0.0,diis 3 -2043.3139865048 2.04D-05 4.73D-05 4.26D-04 84.7
d= 0,ls=0.0,diis 4 -2043.3140286776 -4.22D-05 8.91D-06 8.16D-06 85.7
d= 0,ls=0.0,diis 5 -2043.3140292790 -6.01D-07 3.94D-06 2.57D-06 86.8
Total DFT energy = -2043.314029279020
One electron energy = -4373.990696914926
Coulomb energy = 1691.703045766699
Exchange-Corr. energy = -142.010472397169
Nuclear repulsion energy = 780.984094266376
Numeric. integr. density = 97.999998733018
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.095131D+00
MO Center= -1.8D+00, -4.2D-01, 3.7D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.508904 2 S py 41 0.488614 2 S pz
37 0.272548 2 S py 38 0.261746 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173912D+00
MO Center= -1.7D+00, -9.6D-01, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332010 2 S s 72 0.295373 3 O s
6 0.267070 1 O s 101 0.212476 4 O s
76 0.189114 3 O s 33 -0.184570 2 S s
10 0.172767 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113242D+00
MO Center= -3.6D-01, -6.7D-01, 1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.433152 4 O s 105 0.274644 4 O s
130 0.232176 5 C s 72 -0.204934 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078888D+00
MO Center= -2.2D+00, -1.1D+00, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.384039 1 O s 72 -0.382714 3 O s
76 -0.227497 3 O s 10 0.217563 1 O s
138 0.165286 5 C s
Vector 28 Occ=2.000000D+00 E=-9.160593D-01
MO Center= 9.7D-01, 3.5D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.347204 8 Cl s 158 0.308901 6 Cl s
195 0.303223 7 Cl s 130 0.273512 5 C s
101 -0.198316 4 O s 231 -0.196261 8 Cl s
138 -0.180707 5 C s 157 -0.173388 6 Cl s
194 -0.170820 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.495100D-01
MO Center= 1.5D+00, 2.2D-01, 2.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.546435 8 Cl s 195 -0.363591 7 Cl s
231 -0.300914 8 Cl s 158 -0.262324 6 Cl s
194 0.202004 7 Cl s 233 0.193820 8 Cl s
230 -0.166138 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.446237D-01
MO Center= 6.2D-01, 1.1D+00, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.526613 6 Cl s 195 -0.470186 7 Cl s
157 -0.292932 6 Cl s 194 0.261955 7 Cl s
159 0.203036 6 Cl s 196 -0.183985 7 Cl s
156 -0.161875 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.567697D-01
MO Center= -1.3D+00, -8.9D-01, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.476265 2 S s 33 -0.230596 2 S s
6 -0.210821 1 O s 232 0.177886 8 Cl s
10 -0.154881 1 O s
Vector 32 Occ=2.000000D+00 E=-6.450667D-01
MO Center= -3.2D-01, -5.0D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.352615 5 C s 232 -0.206068 8 Cl s
138 -0.190628 5 C s 34 0.169769 2 S s
195 -0.169533 7 Cl s 74 0.159319 3 O py
101 -0.157085 4 O s 158 -0.155598 6 Cl s
102 0.150829 4 O px
Vector 33 Occ=2.000000D+00 E=-5.835205D-01
MO Center= -1.1D+00, -5.2D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.200532 2 S s 10 0.191465 1 O s
74 0.186490 3 O py 130 -0.178997 5 C s
6 0.152635 1 O s
Vector 34 Occ=2.000000D+00 E=-5.566334D-01
MO Center= -7.8D-01, -1.8D-01, -7.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.430079 5 C s 10 -0.220930 1 O s
130 -0.201107 5 C s 34 0.191571 2 S s
45 -0.189380 2 S px 6 -0.168449 1 O s
9 0.152782 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.349337D-01
MO Center= -7.2D-01, -6.9D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.210876 2 S py 75 0.174814 3 O pz
76 0.160086 3 O s 103 0.150348 4 O py
Vector 36 Occ=2.000000D+00 E=-5.152926D-01
MO Center= 4.1D-01, 2.6D-01, -8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.223979 5 C pz 104 0.195818 4 O pz
108 0.172367 4 O pz 207 -0.166010 7 Cl py
170 0.153570 6 Cl py 171 -0.150568 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.022658D-01
MO Center= -5.2D-01, -7.3D-01, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.299546 5 C s 46 0.199491 2 S py
243 -0.193176 8 Cl px 75 0.182089 3 O pz
131 0.163576 5 C px 76 0.156017 3 O s
Vector 38 Occ=2.000000D+00 E=-4.616668D-01
MO Center= -1.8D+00, -6.7D-01, -4.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.238986 1 O px 47 -0.218842 2 S pz
11 0.195355 1 O px 73 0.182693 3 O px
3 0.162136 1 O px 77 0.157825 3 O px
76 0.151284 3 O s
Vector 39 Occ=2.000000D+00 E=-4.463232D-01
MO Center= -4.9D-01, -3.5D-01, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.198686 1 O pz 45 -0.187243 2 S px
243 0.180657 8 Cl px 105 0.178216 4 O s
208 -0.163011 7 Cl pz 13 0.155055 1 O pz
103 -0.150075 4 O py 132 0.150091 5 C py
Vector 40 Occ=2.000000D+00 E=-4.095062D-01
MO Center= -1.4D+00, -1.2D+00, 6.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.285640 3 O px 77 0.267589 3 O px
69 0.196002 3 O px 75 -0.150612 3 O pz
Vector 41 Occ=2.000000D+00 E=-3.917834D-01
MO Center= -8.4D-01, -3.7D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202180 1 O py 12 0.190725 1 O py
169 -0.172504 6 Cl px 75 -0.157764 3 O pz
79 -0.157087 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.740336D-01
MO Center= 2.6D-01, -3.1D-03, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.286631 7 Cl px 244 0.205482 8 Cl py
197 -0.180311 7 Cl px 209 0.178068 7 Cl px
7 -0.157714 1 O px
Vector 43 Occ=2.000000D+00 E=-3.615604D-01
MO Center= 2.7D-01, 4.9D-02, -4.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.265256 6 Cl px 138 -0.201873 5 C s
245 -0.195594 8 Cl pz 244 0.177663 8 Cl py
160 -0.166146 6 Cl px 172 0.158382 6 Cl px
8 0.150191 1 O py
Vector 44 Occ=2.000000D+00 E=-3.580554D-01
MO Center= 3.4D-01, 8.1D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.326745 7 Cl py 170 0.318938 6 Cl py
198 -0.203693 7 Cl py 210 0.200118 7 Cl py
161 -0.198929 6 Cl py 173 0.194127 6 Cl py
204 0.153721 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.497430D-01
MO Center= 6.9D-01, 1.7D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.265627 8 Cl pz 171 0.253755 6 Cl pz
104 0.224632 4 O pz 108 0.224991 4 O pz
208 0.212308 7 Cl pz 248 0.176557 8 Cl pz
236 -0.164705 8 Cl pz 162 -0.162698 6 Cl pz
206 0.158816 7 Cl px 100 0.155068 4 O pz
Vector 46 Occ=2.000000D+00 E=-3.312914D-01
MO Center= -3.7D-02, 2.3D-01, -8.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.272592 6 Cl px 206 0.259557 7 Cl px
244 -0.228275 8 Cl py 35 0.200251 2 S s
172 0.182552 6 Cl px 209 0.173665 7 Cl px
34 0.171183 2 S s 160 -0.167656 6 Cl px
197 -0.160382 7 Cl px
Vector 47 Occ=2.000000D+00 E=-3.265150D-01
MO Center= 8.1D-01, -4.1D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.321234 8 Cl py 206 -0.243666 7 Cl px
247 0.214576 8 Cl py 138 -0.204207 5 C s
235 -0.197204 8 Cl py 243 0.182680 8 Cl px
209 -0.171855 7 Cl px 35 0.155244 2 S s
Vector 48 Occ=2.000000D+00 E=-3.224416D-01
MO Center= 5.2D-01, 5.6D-01, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.289784 6 Cl px 170 0.239583 6 Cl py
172 0.195386 6 Cl px 208 0.186343 7 Cl pz
160 -0.177871 6 Cl px 207 -0.166594 7 Cl py
244 -0.164435 8 Cl py 245 0.159997 8 Cl pz
173 0.155318 6 Cl py
Vector 49 Occ=2.000000D+00 E=-3.148969D-01
MO Center= 1.1D+00, 6.8D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.335398 8 Cl pz 170 -0.244516 6 Cl py
248 0.230058 8 Cl pz 206 -0.214756 7 Cl px
207 0.208735 7 Cl py 236 -0.204208 8 Cl pz
169 0.191582 6 Cl px 171 -0.186081 6 Cl pz
208 -0.177962 7 Cl pz 173 -0.165592 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.395690D-02
MO Center= -1.4D+00, -2.1D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.154826 5 C s 48 -0.742230 2 S px
212 -0.626590 7 Cl s 175 -0.541668 6 Cl s
45 -0.501370 2 S px 109 0.386476 4 O s
140 0.374093 5 C py 80 -0.296284 3 O s
42 -0.242921 2 S px 105 0.219767 4 O s
Vector 51 Occ=0.000000D+00 E=-6.705216D-02
MO Center= 1.0D+00, 3.6D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.894950 5 C s 249 -1.575431 8 Cl s
175 -1.281175 6 Cl s 212 -1.237283 7 Cl s
134 0.691919 5 C s 139 0.628694 5 C px
130 0.483763 5 C s 250 0.461865 8 Cl px
140 0.420364 5 C py 178 -0.380544 6 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.446489D-02
MO Center= -1.4D+00, -5.2D-01, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.874463 3 O s 138 0.828678 5 C s
212 -0.807152 7 Cl s 14 -0.709645 1 O s
50 -0.703037 2 S pz 49 0.574800 2 S py
268 -0.511446 9 H s 140 0.475240 5 C py
51 0.462576 2 S s 249 0.449471 8 Cl s
Vector 53 Occ=0.000000D+00 E=-2.130513D-02
MO Center= -9.6D-01, -5.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.184049 6 Cl s 268 0.775973 9 H s
249 -0.692489 8 Cl s 141 0.661884 5 C pz
139 0.496129 5 C px 140 -0.469737 5 C py
14 -0.433214 1 O s 137 0.409138 5 C pz
50 -0.371238 2 S pz 178 0.368010 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.571656D-02
MO Center= -4.5D-01, -9.8D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.121957 6 Cl s 138 1.111076 5 C s
249 1.042874 8 Cl s 268 0.903259 9 H s
139 -0.808511 5 C px 109 -0.557083 4 O s
212 -0.550042 7 Cl s 140 0.538292 5 C py
178 -0.464386 6 Cl pz 267 0.429364 9 H s
Vector 55 Occ=0.000000D+00 E= 1.075457D-03
MO Center= -5.8D-01, 3.3D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.818804 8 Cl s 212 1.692362 7 Cl s
139 1.150469 5 C px 140 -0.993643 5 C py
14 -0.806004 1 O s 141 -0.690488 5 C pz
50 -0.670266 2 S pz 250 0.654838 8 Cl px
215 -0.561662 7 Cl pz 80 0.542959 3 O s
Vector 56 Occ=0.000000D+00 E= 1.504205D-02
MO Center= 9.2D-02, 7.9D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.096774 8 Cl s 139 -2.559514 5 C px
51 -2.107466 2 S s 140 1.365229 5 C py
175 -1.337148 6 Cl s 250 -1.077151 8 Cl px
138 -0.960741 5 C s 134 0.931023 5 C s
212 -0.595559 7 Cl s 53 -0.555344 2 S py
Vector 57 Occ=0.000000D+00 E= 2.817732D-02
MO Center= -2.4D-01, -9.7D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.410378 2 S s 14 -0.812292 1 O s
212 0.791634 7 Cl s 140 -0.744307 5 C py
134 -0.728931 5 C s 52 0.706900 2 S px
54 -0.660244 2 S pz 35 0.557648 2 S s
178 -0.528444 6 Cl pz 268 -0.505514 9 H s
Vector 58 Occ=0.000000D+00 E= 3.149316D-02
MO Center= -1.3D+00, -7.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.404236 5 C s 139 -2.332725 5 C px
212 -1.881706 7 Cl s 249 1.868001 8 Cl s
175 -1.635258 6 Cl s 52 -1.497938 2 S px
35 1.446793 2 S s 109 -1.161263 4 O s
49 -0.958308 2 S py 140 0.847351 5 C py
Vector 59 Occ=0.000000D+00 E= 5.013318D-02
MO Center= 3.3D-01, 1.9D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.582152 6 Cl s 212 -1.016338 7 Cl s
178 1.006865 6 Cl pz 54 0.977277 2 S pz
267 -0.739573 9 H s 141 0.728270 5 C pz
51 -0.705723 2 S s 177 -0.698364 6 Cl py
50 -0.687767 2 S pz 80 0.689219 3 O s
Vector 60 Occ=0.000000D+00 E= 5.821149D-02
MO Center= 3.4D-01, 5.4D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.724141 2 S s 212 2.714973 7 Cl s
139 1.909373 5 C px 138 -1.850765 5 C s
249 -1.754717 8 Cl s 214 -1.346995 7 Cl py
268 -1.174407 9 H s 215 -1.091972 7 Cl pz
141 -0.929748 5 C pz 53 -0.804323 2 S py
Vector 61 Occ=0.000000D+00 E= 6.226195D-02
MO Center= 6.3D-01, -3.7D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.904283 5 C s 51 -5.787157 2 S s
139 -4.100800 5 C px 175 -3.057693 6 Cl s
212 -2.836455 7 Cl s 52 -2.344317 2 S px
14 1.844395 1 O s 109 -1.054450 4 O s
250 1.047906 8 Cl px 178 -1.006578 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.080763D-02
MO Center= -1.5D+00, -8.8D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.828043 2 S s 138 -1.782071 5 C s
268 -1.719968 9 H s 54 -1.609744 2 S pz
53 -1.192505 2 S py 139 1.157135 5 C px
175 1.076857 6 Cl s 52 -1.004934 2 S px
267 0.937145 9 H s 212 0.918721 7 Cl s
Vector 63 Occ=0.000000D+00 E= 8.081452D-02
MO Center= -4.4D-01, 3.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.705194 5 C py 138 2.825025 5 C s
212 -2.743986 7 Cl s 249 2.551689 8 Cl s
53 -2.407553 2 S py 175 -2.308369 6 Cl s
51 2.135879 2 S s 139 -2.081307 5 C px
268 -1.430631 9 H s 178 -1.345581 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.931741D-02
MO Center= -5.5D-01, -1.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.849533 5 C s 51 -4.291763 2 S s
212 -3.699596 7 Cl s 175 -3.170671 6 Cl s
140 2.976960 5 C py 268 2.140577 9 H s
53 1.872371 2 S py 215 1.613262 7 Cl pz
178 -1.439901 6 Cl pz 249 -0.870006 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.501581D-02
MO Center= 5.2D-01, 1.4D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 4.245326 6 Cl s 138 -3.844836 5 C s
141 3.025072 5 C pz 139 1.617312 5 C px
212 -1.461741 7 Cl s 51 1.401026 2 S s
267 0.879034 9 H s 54 -0.792847 2 S pz
178 0.796108 6 Cl pz 214 -0.601413 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.813757D-02
MO Center= 3.9D-01, -3.7D-02, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.802127 5 C s 212 -4.761015 7 Cl s
51 -4.558261 2 S s 52 -2.551847 2 S px
175 -2.415830 6 Cl s 249 -2.213030 8 Cl s
140 1.804968 5 C py 251 -1.453732 8 Cl py
14 1.345351 1 O s 141 1.208734 5 C pz
Vector 67 Occ=0.000000D+00 E= 1.051452D-01
MO Center= 9.1D-01, 4.6D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.127220 5 C pz 175 3.944031 6 Cl s
212 -3.869051 7 Cl s 51 -2.139841 2 S s
249 1.721699 8 Cl s 252 -1.441279 8 Cl pz
215 1.419192 7 Cl pz 139 -1.334968 5 C px
176 1.108332 6 Cl px 54 -1.039330 2 S pz
Vector 68 Occ=0.000000D+00 E= 1.117257D-01
MO Center= 1.2D+00, 3.0D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.815704 5 C s 249 -9.831287 8 Cl s
139 8.565649 5 C px 212 -7.494142 7 Cl s
51 5.846309 2 S s 175 -4.957434 6 Cl s
140 4.595524 5 C py 251 -2.290168 8 Cl py
250 2.063925 8 Cl px 134 -1.993416 5 C s
Vector 69 Occ=0.000000D+00 E= 1.163890D-01
MO Center= 3.8D-01, -2.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.074148 5 C s 175 -7.672200 6 Cl s
141 -4.211203 5 C pz 140 2.398061 5 C py
139 -2.351067 5 C px 178 -2.105952 6 Cl pz
177 1.395483 6 Cl py 212 -1.313991 7 Cl s
54 1.164044 2 S pz 268 -1.108549 9 H s
Vector 70 Occ=0.000000D+00 E= 1.219727D-01
MO Center= 7.0D-01, 3.7D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.744970 5 C s 249 -5.906201 8 Cl s
175 -5.669073 6 Cl s 139 3.706694 5 C px
141 -3.208973 5 C pz 252 1.920514 8 Cl pz
178 -1.635005 6 Cl pz 213 -1.597067 7 Cl px
51 1.484692 2 S s 250 1.276181 8 Cl px
Vector 71 Occ=0.000000D+00 E= 1.253421D-01
MO Center= 4.9D-01, 1.0D+00, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -7.299281 6 Cl s 138 6.703975 5 C s
141 -5.671958 5 C pz 177 2.822047 6 Cl py
249 -2.467891 8 Cl s 214 -1.826038 7 Cl py
215 1.406938 7 Cl pz 212 1.306483 7 Cl s
140 0.855432 5 C py 51 0.817698 2 S s
Vector 72 Occ=0.000000D+00 E= 1.262848D-01
MO Center= 1.9D-01, -5.0D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.270889 5 C s 249 -7.447855 8 Cl s
212 -6.254553 7 Cl s 141 3.312917 5 C pz
250 2.569902 8 Cl px 139 2.478302 5 C px
214 1.901046 7 Cl py 175 -1.553357 6 Cl s
267 -1.466570 9 H s 109 -1.310792 4 O s
Vector 73 Occ=0.000000D+00 E= 1.307783D-01
MO Center= 3.1D-01, 9.8D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.620357 5 C s 212 -11.202937 7 Cl s
175 -7.551880 6 Cl s 140 6.618139 5 C py
51 3.544735 2 S s 178 -2.901923 6 Cl pz
139 -2.824539 5 C px 141 2.245263 5 C pz
213 2.229329 7 Cl px 215 2.074567 7 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.512808D-01
MO Center= 7.1D-01, 2.7D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.131646 5 C s 212 -7.583738 7 Cl s
175 -5.119828 6 Cl s 249 -3.504461 8 Cl s
139 2.553126 5 C px 51 -2.506409 2 S s
214 2.079188 7 Cl py 215 1.918987 7 Cl pz
109 -1.889646 4 O s 233 -1.839062 8 Cl s
Vector 75 Occ=0.000000D+00 E= 1.615956D-01
MO Center= 2.2D-01, 4.5D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.842782 5 C s 212 -8.684560 7 Cl s
139 -3.133391 5 C px 215 2.745931 7 Cl pz
109 -2.401551 4 O s 159 -2.398461 6 Cl s
196 1.943386 7 Cl s 214 1.822228 7 Cl py
175 1.542656 6 Cl s 49 -1.484371 2 S py
Vector 76 Occ=0.000000D+00 E= 1.769631D-01
MO Center= 2.9D-01, -4.3D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.062969 5 C s 249 -23.013428 8 Cl s
139 7.955883 5 C px 250 6.262115 8 Cl px
51 -5.374851 2 S s 175 -4.944965 6 Cl s
140 -3.216450 5 C py 14 3.005535 1 O s
212 -2.794796 7 Cl s 233 2.404529 8 Cl s
Vector 77 Occ=0.000000D+00 E= 1.874701D-01
MO Center= -9.9D-01, -3.9D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.707462 5 C s 175 -16.065554 6 Cl s
139 -11.367411 5 C px 212 -8.646731 7 Cl s
140 8.446467 5 C py 249 8.234042 8 Cl s
109 -5.215472 4 O s 178 -4.224721 6 Cl pz
51 -2.643516 2 S s 53 -2.175240 2 S py
Vector 78 Occ=0.000000D+00 E= 1.910288D-01
MO Center= -9.3D-01, -3.7D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.363349 5 C s 212 -14.454537 7 Cl s
140 7.037462 5 C py 175 -4.957497 6 Cl s
35 -4.403003 2 S s 249 -4.406241 8 Cl s
141 3.307214 5 C pz 215 3.247192 7 Cl pz
139 2.667504 5 C px 51 -2.626723 2 S s
Vector 79 Occ=0.000000D+00 E= 2.089579D-01
MO Center= -7.8D-01, -5.4D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.223267 5 C s 249 -11.271546 8 Cl s
175 -9.459203 6 Cl s 139 7.363491 5 C px
141 -4.031065 5 C pz 178 -1.956303 6 Cl pz
250 1.860934 8 Cl px 251 -1.651999 8 Cl py
109 1.584158 4 O s 213 -1.577690 7 Cl px
Vector 80 Occ=0.000000D+00 E= 2.194655D-01
MO Center= -1.1D+00, -1.0D+00, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.820757 5 C s 175 -12.486685 6 Cl s
212 -6.909605 7 Cl s 139 -6.433069 5 C px
51 -4.263936 2 S s 178 -2.962275 6 Cl pz
80 -2.489869 3 O s 267 2.425872 9 H s
53 2.276073 2 S py 141 -2.268131 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.319151D-01
MO Center= -1.6D+00, -7.5D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.519699 5 C py 175 -3.277063 6 Cl s
141 -3.111611 5 C pz 134 -1.795401 5 C s
14 1.737016 1 O s 139 1.710693 5 C px
81 1.386429 3 O px 110 1.316914 4 O px
138 1.261740 5 C s 53 -1.172749 2 S py
Vector 82 Occ=0.000000D+00 E= 2.349122D-01
MO Center= -1.6D+00, -2.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.039463 5 C s 175 -18.400328 6 Cl s
212 -15.515694 7 Cl s 140 9.631332 5 C py
139 -8.481926 5 C px 109 -5.966437 4 O s
51 -5.176129 2 S s 35 4.627352 2 S s
178 -4.417276 6 Cl pz 215 3.334041 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.471764D-01
MO Center= -1.3D+00, -2.9D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.020632 5 C s 249 -9.454748 8 Cl s
139 6.232822 5 C px 212 -4.522612 7 Cl s
109 -4.228448 4 O s 175 -4.066678 6 Cl s
51 3.969050 2 S s 14 -2.615401 1 O s
134 2.364667 5 C s 140 2.322861 5 C py
Vector 84 Occ=0.000000D+00 E= 2.537324D-01
MO Center= -1.5D+00, -9.0D-01, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.127648 5 C s 212 -9.518490 7 Cl s
51 -6.189362 2 S s 175 -5.803074 6 Cl s
140 5.355023 5 C py 139 -4.285573 5 C px
249 3.728788 8 Cl s 109 3.382970 4 O s
48 -3.024872 2 S px 80 -2.632227 3 O s
Vector 85 Occ=0.000000D+00 E= 2.657820D-01
MO Center= -1.4D+00, -4.8D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.053627 5 C s 249 -9.495472 8 Cl s
212 -9.110553 7 Cl s 51 -5.579220 2 S s
250 2.680702 8 Cl px 80 2.383531 3 O s
175 -2.049817 6 Cl s 53 1.891738 2 S py
49 1.875276 2 S py 215 1.750370 7 Cl pz
Vector 86 Occ=0.000000D+00 E= 2.780399D-01
MO Center= -1.3D+00, -3.2D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.609981 6 Cl s 140 -6.746997 5 C py
249 -6.236342 8 Cl s 14 6.077967 1 O s
51 -5.237837 2 S s 109 -4.738209 4 O s
48 4.622171 2 S px 134 3.821773 5 C s
139 3.507360 5 C px 141 3.313577 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.795775D-01
MO Center= -1.1D+00, -4.1D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.162447 5 C s 51 -8.227227 2 S s
139 -7.084362 5 C px 249 5.225486 8 Cl s
212 -3.953013 7 Cl s 175 -3.733028 6 Cl s
140 3.641201 5 C py 267 3.518223 9 H s
111 -2.742320 4 O py 80 -2.681644 3 O s
Vector 88 Occ=0.000000D+00 E= 2.980430D-01
MO Center= -1.3D+00, -3.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.134957 5 C s 175 -12.386736 6 Cl s
141 -5.927963 5 C pz 14 -3.806852 1 O s
139 -3.452615 5 C px 48 -3.140425 2 S px
50 -2.670702 2 S pz 51 -2.672804 2 S s
53 -2.544387 2 S py 49 2.390883 2 S py
Vector 89 Occ=0.000000D+00 E= 3.016608D-01
MO Center= -1.5D-01, -3.1D-01, 6.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.544954 5 C s 212 -9.493906 7 Cl s
249 -8.501239 8 Cl s 141 4.912621 5 C pz
139 4.062960 5 C px 80 3.263305 3 O s
214 2.277047 7 Cl py 50 -2.253717 2 S pz
250 1.908744 8 Cl px 112 -1.764142 4 O pz
Vector 90 Occ=0.000000D+00 E= 3.140562D-01
MO Center= -7.9D-01, -6.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.320528 5 C s 249 -10.973789 8 Cl s
175 -8.323520 6 Cl s 212 -7.611159 7 Cl s
51 -6.441943 2 S s 80 6.114303 3 O s
14 -3.702470 1 O s 109 -3.275958 4 O s
139 2.963725 5 C px 110 -2.726809 4 O px
Vector 91 Occ=0.000000D+00 E= 3.176779D-01
MO Center= -9.3D-01, -1.1D+00, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.560058 5 C s 212 -8.302012 7 Cl s
141 6.408096 5 C pz 80 -4.852483 3 O s
51 4.186256 2 S s 109 -4.067387 4 O s
249 -3.065139 8 Cl s 53 -2.293895 2 S py
267 2.268659 9 H s 112 -2.054485 4 O pz
Vector 92 Occ=0.000000D+00 E= 3.321135D-01
MO Center= -1.6D-01, -2.5D-01, 6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.038662 5 C s 212 -15.030966 7 Cl s
175 -14.736615 6 Cl s 139 -12.900024 5 C px
249 10.406132 8 Cl s 80 -10.240733 3 O s
140 9.209068 5 C py 49 -5.381746 2 S py
109 -4.413120 4 O s 178 -4.106653 6 Cl pz
Vector 93 Occ=0.000000D+00 E= 3.416180D-01
MO Center= 9.3D-01, 3.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.891890 5 C py 51 4.430993 2 S s
14 -4.083629 1 O s 212 -3.340602 7 Cl s
139 -3.177565 5 C px 233 2.490422 8 Cl s
110 2.133901 4 O px 141 2.119881 5 C pz
134 -2.058206 5 C s 249 1.796921 8 Cl s
Vector 94 Occ=0.000000D+00 E= 3.456706D-01
MO Center= 4.6D-01, 7.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.115331 5 C s 212 -8.003583 7 Cl s
139 -5.152190 5 C px 140 4.474409 5 C py
80 -3.979698 3 O s 249 3.794889 8 Cl s
175 -3.287587 6 Cl s 215 2.939441 7 Cl pz
159 -2.558296 6 Cl s 196 2.454763 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.760654D-01
MO Center= -1.0D+00, -4.0D-01, -3.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.830710 5 C s 175 -4.537820 6 Cl s
109 -4.382934 4 O s 14 3.564391 1 O s
141 -2.828909 5 C pz 134 2.435853 5 C s
80 -2.388745 3 O s 48 2.022414 2 S px
249 -2.004869 8 Cl s 50 1.725124 2 S pz
Vector 96 Occ=0.000000D+00 E= 3.776618D-01
MO Center= 6.3D-01, -1.2D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.231013 5 C s 175 -9.703294 6 Cl s
109 -7.599602 4 O s 212 -7.265360 7 Cl s
14 5.400451 1 O s 134 -3.944255 5 C s
140 3.674325 5 C py 139 -3.259812 5 C px
249 -2.742230 8 Cl s 178 -2.510343 6 Cl pz
Vector 97 Occ=0.000000D+00 E= 3.940781D-01
MO Center= 3.6D-01, 6.6D-01, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.580876 5 C s 175 -12.330899 6 Cl s
212 -11.247590 7 Cl s 134 10.704811 5 C s
109 -8.391979 4 O s 249 -5.489341 8 Cl s
51 -5.047531 2 S s 139 -3.828714 5 C px
159 -3.316160 6 Cl s 130 -2.908329 5 C s
Vector 98 Occ=0.000000D+00 E= 3.980261D-01
MO Center= 2.5D-01, 6.1D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.384174 5 C s 212 -6.800113 7 Cl s
80 5.214255 3 O s 175 -4.754974 6 Cl s
267 -4.617998 9 H s 109 -4.372693 4 O s
110 3.113926 4 O px 51 2.805380 2 S s
83 -2.729219 3 O pz 139 -2.549788 5 C px
Vector 99 Occ=0.000000D+00 E= 4.144617D-01
MO Center= 1.1D-01, 4.7D-01, 4.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.645753 5 C s 212 -8.564673 7 Cl s
139 -7.163272 5 C px 80 -5.708187 3 O s
249 5.195614 8 Cl s 175 -3.649912 6 Cl s
109 -3.341850 4 O s 140 3.276991 5 C py
141 3.124121 5 C pz 49 -3.096760 2 S py
Vector 100 Occ=0.000000D+00 E= 4.172371D-01
MO Center= 4.4D-01, 4.0D-01, 3.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.117621 5 C s 80 -6.366957 3 O s
134 6.043361 5 C s 175 -5.209988 6 Cl s
212 -3.634469 7 Cl s 109 -3.550384 4 O s
51 -3.169259 2 S s 267 2.795145 9 H s
35 2.674431 2 S s 139 -2.469503 5 C px
Vector 101 Occ=0.000000D+00 E= 4.235577D-01
MO Center= 1.2D+00, 4.2D-01, -7.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.522658 5 C s 134 6.268674 5 C s
109 -5.535661 4 O s 212 -5.136477 7 Cl s
175 -3.286783 6 Cl s 80 -3.261618 3 O s
14 2.547276 1 O s 159 -2.519551 6 Cl s
233 -2.349145 8 Cl s 111 -2.294892 4 O py
Vector 102 Occ=0.000000D+00 E= 4.313419D-01
MO Center= 1.3D+00, 1.5D-01, -6.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.864905 3 O s 35 -2.134508 2 S s
249 -1.952418 8 Cl s 139 1.743765 5 C px
196 -1.585399 7 Cl s 248 -1.506135 8 Cl pz
173 -1.276981 6 Cl py 138 -1.140802 5 C s
49 1.088352 2 S py 135 1.090867 5 C px
Vector 103 Occ=0.000000D+00 E= 4.374043D-01
MO Center= 1.2D+00, 4.9D-01, -8.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.664587 8 Cl s 139 -2.953807 5 C px
80 -1.898819 3 O s 51 -1.571741 2 S s
110 -1.386210 4 O px 212 -1.290437 7 Cl s
176 1.119733 6 Cl px 136 -1.075406 5 C py
174 1.078077 6 Cl pz 250 -1.014408 8 Cl px
Vector 104 Occ=0.000000D+00 E= 4.397917D-01
MO Center= 1.1D+00, 6.5D-01, 9.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.428743 8 Cl s 139 -3.301535 5 C px
51 -2.056442 2 S s 233 -1.971946 8 Cl s
110 -1.830733 4 O px 250 -1.550745 8 Cl px
138 -1.453144 5 C s 213 1.389012 7 Cl px
209 -1.194906 7 Cl px 80 -1.019784 3 O s
Vector 105 Occ=0.000000D+00 E= 4.476344D-01
MO Center= 1.3D+00, -3.8D-01, -7.9D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.262712 5 C s 138 4.275083 5 C s
80 -3.517233 3 O s 267 3.211266 9 H s
110 -2.508718 4 O px 111 -2.183698 4 O py
249 -2.159179 8 Cl s 212 -1.698060 7 Cl s
130 -1.572529 5 C s 83 1.441122 3 O pz
Vector 106 Occ=0.000000D+00 E= 4.513816D-01
MO Center= 7.1D-01, 7.3D-01, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.362224 5 C s 139 3.369538 5 C px
212 3.063628 7 Cl s 109 2.666790 4 O s
267 2.678785 9 H s 249 -2.656195 8 Cl s
110 -2.030278 4 O px 14 -1.869036 1 O s
50 -1.802909 2 S pz 48 -1.508109 2 S px
Vector 107 Occ=0.000000D+00 E= 4.640307D-01
MO Center= 2.8D-01, 1.7D-01, 3.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.050570 5 C s 134 7.842413 5 C s
14 6.796420 1 O s 212 -6.654948 7 Cl s
109 -6.563373 4 O s 249 -4.069009 8 Cl s
80 -3.853086 3 O s 50 3.508970 2 S pz
51 -3.278312 2 S s 111 -3.224016 4 O py
Vector 108 Occ=0.000000D+00 E= 4.731586D-01
MO Center= 5.3D-01, 2.2D-01, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.468915 5 C s 35 3.975215 2 S s
80 -3.776229 3 O s 14 -2.973847 1 O s
139 -2.888514 5 C px 159 -2.858886 6 Cl s
267 2.054403 9 H s 212 -1.905663 7 Cl s
48 -1.853905 2 S px 196 -1.847516 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.763414D-01
MO Center= 3.5D-01, -2.4D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.018593 8 Cl s 14 -5.947072 1 O s
175 -5.513796 6 Cl s 109 5.042155 4 O s
212 -4.181161 7 Cl s 140 3.672852 5 C py
134 -3.226097 5 C s 139 -3.168847 5 C px
233 -2.967897 8 Cl s 51 2.812307 2 S s
Vector 110 Occ=0.000000D+00 E= 4.804863D-01
MO Center= -1.8D-02, 4.8D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.935227 2 S s 14 -2.788477 1 O s
139 2.286170 5 C px 51 2.217829 2 S s
50 -1.888537 2 S pz 159 -1.570090 6 Cl s
109 1.547884 4 O s 140 1.333909 5 C py
249 -1.337955 8 Cl s 141 -1.227581 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.886997D-01
MO Center= 3.4D-01, 4.5D-01, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.989177 5 C s 249 -5.713706 8 Cl s
175 -5.508270 6 Cl s 212 -5.291256 7 Cl s
35 -4.715252 2 S s 14 4.465081 1 O s
51 -3.408032 2 S s 140 3.282367 5 C py
139 2.925214 5 C px 196 -2.840647 7 Cl s
Vector 112 Occ=0.000000D+00 E= 5.011337D-01
MO Center= 1.7D-02, -3.9D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.242220 7 Cl s 138 -4.462105 5 C s
140 -3.993086 5 C py 267 3.394961 9 H s
51 -2.538576 2 S s 35 -2.155310 2 S s
141 -2.062714 5 C pz 249 -1.872916 8 Cl s
159 1.707020 6 Cl s 82 1.683537 3 O py
center of mass
--------------
x = 0.01295902 y = 0.06141764 z = -0.01294924
moments of inertia (a.u.)
------------------
1416.940124477907 -450.253478444958 114.482958489267
-450.253478444958 2533.029313985800 110.638592212526
114.482958489267 110.638592212526 2580.001406880059
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.752876 1.860685 1.860685 -4.474246
1 0 1 0 -0.474430 -1.199663 -1.199663 1.924895
1 0 0 1 0.385097 0.339911 0.339911 -0.294724
2 2 0 0 -51.310744 -487.720071 -487.720071 924.129399
2 1 1 0 2.883862 -116.359279 -116.359279 235.602420
2 1 0 1 -2.459762 28.449769 28.449769 -59.359300
2 0 2 0 -51.288349 -211.001743 -211.001743 370.715138
2 0 1 1 0.305545 29.096838 29.096838 -57.888131
2 0 0 2 -56.301410 -195.909619 -195.909619 335.517829
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.681808 -0.997052 -1.742894 -0.000180 0.000424 -0.002392
2 S -3.460665 -0.798540 0.698478 -0.000758 0.001843 0.000277
3 O -3.869435 -3.478207 2.161422 0.000182 -0.006743 -0.001584
4 O -0.161615 -1.514007 0.193768 0.002953 0.000731 0.000561
5 C 1.468361 0.393991 -0.167198 -0.001929 -0.001345 -0.000034
6 Cl 0.861061 2.150279 -3.067417 -0.000236 0.000517 -0.001999
7 Cl 1.431360 2.657422 2.455039 -0.000115 0.000561 0.001554
8 Cl 4.563783 -0.993442 -0.351723 -0.000168 -0.000493 0.000247
9 H -4.766367 -4.590679 1.024153 0.000252 0.004504 0.003369
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.24 |
----------------------------------------
| WALL | 0.00 | 4.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -2043.31402928 -5.0D-04 0.00497 0.00145 0.02344 0.04464 175.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44833 0.00218
2 Stretch 2 3 1.63000 0.00274
3 Stretch 2 4 1.80622 0.00045
4 Stretch 3 9 0.96645 -0.00497
5 Stretch 4 5 1.34161 -0.00211
6 Stretch 5 6 1.82275 0.00199
7 Stretch 5 7 1.83317 0.00154
8 Stretch 5 8 1.79770 0.00004
9 Bend 1 2 3 107.53838 0.00054
10 Bend 1 2 4 106.50733 0.00006
11 Bend 2 3 9 107.41782 -0.00088
12 Bend 2 4 5 118.99343 -0.00094
13 Bend 3 2 4 90.92484 0.00032
14 Bend 4 5 6 112.97033 0.00002
15 Bend 4 5 7 112.15300 -0.00039
16 Bend 4 5 8 106.62990 -0.00077
17 Bend 6 5 7 107.59671 0.00074
18 Bend 6 5 8 108.85391 0.00022
19 Bend 7 5 8 108.52359 0.00019
20 Torsion 1 2 3 9 2.44865 -0.00103
21 Torsion 1 2 4 5 95.24828 -0.00069
22 Torsion 2 4 5 6 -64.87405 -0.00052
23 Torsion 2 4 5 7 56.93513 0.00018
24 Torsion 2 4 5 8 175.59400 -0.00029
25 Torsion 3 2 4 5 -156.14177 -0.00001
26 Torsion 4 2 3 9 -105.19708 -0.00127
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 15.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 91.1
Time prior to 1st pass: 91.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3137656053 -2.82D+03 4.10D-04 3.06D-03 92.1
d= 0,ls=0.0,diis 2 -2043.3142351113 -4.70D-04 1.02D-04 1.96D-04 93.1
d= 0,ls=0.0,diis 3 -2043.3141705764 6.45D-05 6.48D-05 8.64D-04 94.2
d= 0,ls=0.0,diis 4 -2043.3142553464 -8.48D-05 1.14D-05 1.29D-05 95.2
d= 0,ls=0.0,diis 5 -2043.3142562192 -8.73D-07 5.01D-06 3.51D-06 96.2
Total DFT energy = -2043.314256219247
One electron energy = -4371.881861752318
Coulomb energy = 1690.658497461452
Exchange-Corr. energy = -142.007008027132
Nuclear repulsion energy = 779.916116098750
Numeric. integr. density = 97.999996427570
Total iterative time = 5.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.095561D+00
MO Center= -1.8D+00, -4.2D-01, 3.7D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.514581 2 S py 41 0.482475 2 S pz
37 0.275589 2 S py 38 0.258458 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.175258D+00
MO Center= -1.8D+00, -9.8D-01, 2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.333431 2 S s 72 0.304992 3 O s
6 0.270131 1 O s 76 0.194215 3 O s
101 0.194998 4 O s 33 -0.185834 2 S s
10 0.174218 1 O s
Vector 26 Occ=2.000000D+00 E=-1.111649D+00
MO Center= -2.9D-01, -6.5D-01, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.440854 4 O s 105 0.280938 4 O s
130 0.234619 5 C s 72 -0.196756 3 O s
Vector 27 Occ=2.000000D+00 E=-1.080147D+00
MO Center= -2.2D+00, -1.1D+00, 9.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.386689 1 O s 72 -0.379666 3 O s
76 -0.225383 3 O s 10 0.219267 1 O s
138 0.162569 5 C s
Vector 28 Occ=2.000000D+00 E=-9.146727D-01
MO Center= 9.8D-01, 3.5D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.349040 8 Cl s 158 0.309405 6 Cl s
195 0.302814 7 Cl s 130 0.271731 5 C s
101 -0.198778 4 O s 231 -0.197219 8 Cl s
138 -0.179789 5 C s 157 -0.173664 6 Cl s
194 -0.170568 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.487564D-01
MO Center= 1.5D+00, 2.1D-01, -4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.548305 8 Cl s 195 -0.350916 7 Cl s
231 -0.301884 8 Cl s 158 -0.276922 6 Cl s
194 0.194943 7 Cl s 233 0.194344 8 Cl s
230 -0.166692 8 Cl s 157 0.153502 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.433348D-01
MO Center= 6.3D-01, 1.1D+00, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.519334 6 Cl s 195 -0.480560 7 Cl s
157 -0.288901 6 Cl s 194 0.267709 7 Cl s
159 0.200478 6 Cl s 196 -0.187999 7 Cl s
156 -0.159666 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.562989D-01
MO Center= -1.3D+00, -9.0D-01, 3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.478186 2 S s 33 -0.231564 2 S s
6 -0.210928 1 O s 232 0.172167 8 Cl s
10 -0.155331 1 O s 74 0.154763 3 O py
Vector 32 Occ=2.000000D+00 E=-6.455382D-01
MO Center= -3.2D-01, -5.1D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.352211 5 C s 232 -0.206840 8 Cl s
138 -0.191794 5 C s 195 -0.167673 7 Cl s
74 0.161503 3 O py 34 0.156580 2 S s
101 -0.154639 4 O s 158 -0.154729 6 Cl s
102 0.153853 4 O px
Vector 33 Occ=2.000000D+00 E=-5.835886D-01
MO Center= -1.1D+00, -5.1D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.209879 2 S s 10 0.197660 1 O s
74 0.187044 3 O py 130 -0.183775 5 C s
6 0.158289 1 O s
Vector 34 Occ=2.000000D+00 E=-5.560486D-01
MO Center= -7.9D-01, -1.8D-01, -8.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.427767 5 C s 10 -0.220937 1 O s
130 -0.200467 5 C s 45 -0.192385 2 S px
34 0.188028 2 S s 6 -0.167993 1 O s
9 0.154029 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.349804D-01
MO Center= -8.4D-01, -7.3D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.222430 2 S py 75 0.184470 3 O pz
76 0.166782 3 O s
Vector 36 Occ=2.000000D+00 E=-5.138376D-01
MO Center= 4.3D-01, 2.9D-01, -8.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.227000 5 C pz 104 0.196998 4 O pz
108 0.173431 4 O pz 207 -0.168067 7 Cl py
170 0.156106 6 Cl py 171 -0.150123 6 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.028509D-01
MO Center= -4.0D-01, -7.0D-01, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.288656 5 C s 243 -0.199157 8 Cl px
46 0.188203 2 S py 75 0.177673 3 O pz
131 0.169881 5 C px 233 -0.155720 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.614008D-01
MO Center= -1.8D+00, -6.7D-01, -4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.241211 1 O px 47 -0.212370 2 S pz
11 0.197809 1 O px 73 0.183289 3 O px
3 0.163612 1 O px 77 0.159302 3 O px
Vector 39 Occ=2.000000D+00 E=-4.464807D-01
MO Center= -5.5D-01, -3.7D-01, -5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.201716 1 O pz 45 -0.183142 2 S px
243 0.177967 8 Cl px 105 0.177037 4 O s
208 -0.161708 7 Cl pz 13 0.157250 1 O pz
Vector 40 Occ=2.000000D+00 E=-4.108232D-01
MO Center= -1.5D+00, -1.2D+00, 5.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.293103 3 O px 77 0.274232 3 O px
69 0.201073 3 O px
Vector 41 Occ=2.000000D+00 E=-3.914822D-01
MO Center= -8.4D-01, -3.6D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202040 1 O py 12 0.190637 1 O py
169 -0.167503 6 Cl px 75 -0.153077 3 O pz
79 -0.153741 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.734429D-01
MO Center= 3.2D-01, 1.7D-02, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.287392 7 Cl px 244 0.207696 8 Cl py
197 -0.180830 7 Cl px 209 0.178622 7 Cl px
7 -0.153118 1 O px
Vector 43 Occ=2.000000D+00 E=-3.615134D-01
MO Center= 2.2D-01, -4.3D-02, -5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.271754 6 Cl px 245 -0.205117 8 Cl pz
138 -0.201272 5 C s 244 0.177111 8 Cl py
160 -0.170295 6 Cl px 172 0.162403 6 Cl px
8 0.159529 1 O py 12 0.151651 1 O py
Vector 44 Occ=2.000000D+00 E=-3.576327D-01
MO Center= 4.0D-01, 9.0D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.336346 7 Cl py 170 0.329078 6 Cl py
198 -0.209560 7 Cl py 161 -0.205209 6 Cl py
210 0.205653 7 Cl py 173 0.199809 6 Cl py
204 0.158051 7 Cl py 167 0.154593 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.486085D-01
MO Center= 7.1D-01, 1.6D-01, -6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.268921 8 Cl pz 171 0.253307 6 Cl pz
104 0.225954 4 O pz 108 0.226165 4 O pz
208 0.212758 7 Cl pz 248 0.178908 8 Cl pz
236 -0.166661 8 Cl pz 162 -0.162321 6 Cl pz
100 0.156043 4 O pz 206 0.153788 7 Cl px
Vector 46 Occ=2.000000D+00 E=-3.315922D-01
MO Center= -2.0D-01, 1.8D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.265892 6 Cl px 206 0.245730 7 Cl px
35 0.214550 2 S s 244 -0.196952 8 Cl py
172 0.178245 6 Cl px 34 0.176379 2 S s
160 -0.163643 6 Cl px 209 0.163969 7 Cl px
8 -0.156289 1 O py 12 -0.153494 1 O py
Vector 47 Occ=2.000000D+00 E=-3.261181D-01
MO Center= 9.5D-01, -5.3D-02, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.347848 8 Cl py 206 -0.256070 7 Cl px
247 0.232161 8 Cl py 235 -0.213527 8 Cl py
138 -0.198357 5 C s 243 0.182295 8 Cl px
209 -0.179598 7 Cl px 241 0.162410 8 Cl py
197 0.157663 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.218394D-01
MO Center= 5.9D-01, 6.1D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.305256 6 Cl px 170 0.234016 6 Cl py
172 0.206423 6 Cl px 160 -0.187352 6 Cl px
208 0.185550 7 Cl pz 245 0.181910 8 Cl pz
207 -0.166102 7 Cl py 173 0.151410 6 Cl py
Vector 49 Occ=2.000000D+00 E=-3.143372D-01
MO Center= 1.1D+00, 7.2D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.326587 8 Cl pz 170 -0.251860 6 Cl py
248 0.224367 8 Cl pz 207 0.215149 7 Cl py
206 -0.209545 7 Cl px 236 -0.198835 8 Cl pz
171 -0.194492 6 Cl pz 208 -0.187472 7 Cl pz
169 0.181972 6 Cl px 173 -0.170674 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.536406D-02
MO Center= -1.4D+00, -2.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.021280 5 C s 48 -0.744514 2 S px
212 -0.572884 7 Cl s 45 -0.507445 2 S px
175 -0.497418 6 Cl s 109 0.381350 4 O s
140 0.354671 5 C py 80 -0.303120 3 O s
42 -0.246980 2 S px 105 0.220495 4 O s
Vector 51 Occ=0.000000D+00 E=-6.734726D-02
MO Center= 1.1D+00, 4.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.928128 5 C s 249 -1.578395 8 Cl s
175 -1.293069 6 Cl s 212 -1.256903 7 Cl s
134 0.694186 5 C s 139 0.634201 5 C px
130 0.488883 5 C s 250 0.458763 8 Cl px
140 0.434233 5 C py 178 -0.383267 6 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.445550D-02
MO Center= -1.4D+00, -5.8D-01, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.888678 3 O s 212 -0.778798 7 Cl s
138 0.773756 5 C s 14 -0.714871 1 O s
50 -0.708692 2 S pz 49 0.559426 2 S py
268 -0.534217 9 H s 51 0.476470 2 S s
140 0.452674 5 C py 267 -0.443406 9 H s
Vector 53 Occ=0.000000D+00 E=-2.142557D-02
MO Center= -1.1D+00, -7.2D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.077746 6 Cl s 268 0.835068 9 H s
141 0.631320 5 C pz 249 -0.583428 8 Cl s
14 -0.444876 1 O s 139 0.414634 5 C px
140 -0.414495 5 C py 137 0.402620 5 C pz
50 -0.384516 2 S pz 35 0.327426 2 S s
Vector 54 Occ=0.000000D+00 E=-1.559822D-02
MO Center= -2.2D-01, -7.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.198737 6 Cl s 249 -1.130331 8 Cl s
138 -1.059021 5 C s 139 0.850447 5 C px
268 -0.816952 9 H s 140 -0.588554 5 C py
109 0.552510 4 O s 212 0.537494 7 Cl s
178 0.490289 6 Cl pz 250 0.419921 8 Cl px
Vector 55 Occ=0.000000D+00 E= 8.818428D-04
MO Center= -5.9D-01, 3.2D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.779644 8 Cl s 212 1.666353 7 Cl s
139 1.114010 5 C px 140 -0.977453 5 C py
14 -0.812183 1 O s 141 -0.690650 5 C pz
50 -0.679449 2 S pz 250 0.644620 8 Cl px
80 0.556503 3 O s 215 -0.555585 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.508420D-02
MO Center= 7.8D-02, 8.1D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.093875 8 Cl s 139 -2.550594 5 C px
51 -2.115894 2 S s 140 1.382024 5 C py
175 -1.322888 6 Cl s 250 -1.076226 8 Cl px
138 -0.986867 5 C s 134 0.923202 5 C s
212 -0.604786 7 Cl s 53 -0.562448 2 S py
Vector 57 Occ=0.000000D+00 E= 2.881094D-02
MO Center= -1.6D-01, -1.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.379977 2 S s 212 1.037158 7 Cl s
52 0.874612 2 S px 140 -0.867779 5 C py
134 -0.754319 5 C s 14 -0.740818 1 O s
54 -0.716778 2 S pz 138 -0.708803 5 C s
250 0.530908 8 Cl px 48 -0.501957 2 S px
Vector 58 Occ=0.000000D+00 E= 3.114266D-02
MO Center= -1.4D+00, -7.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.322888 5 C s 139 -2.298843 5 C px
249 1.840423 8 Cl s 212 -1.752467 7 Cl s
175 -1.614144 6 Cl s 35 1.512102 2 S s
52 -1.415534 2 S px 109 -1.160594 4 O s
49 -1.007982 2 S py 268 -0.817338 9 H s
Vector 59 Occ=0.000000D+00 E= 4.995802D-02
MO Center= 3.0D-01, 1.8D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.611554 6 Cl s 178 1.007636 6 Cl pz
54 0.986205 2 S pz 212 -0.990416 7 Cl s
267 -0.769657 9 H s 141 0.728916 5 C pz
51 -0.721407 2 S s 80 0.711966 3 O s
177 -0.707865 6 Cl py 50 -0.672407 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.830813D-02
MO Center= 3.7D-01, 5.4D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.757069 7 Cl s 51 2.714290 2 S s
139 1.969875 5 C px 138 -1.912369 5 C s
249 -1.817875 8 Cl s 214 -1.350411 7 Cl py
268 -1.146277 9 H s 215 -1.107394 7 Cl pz
141 -0.945412 5 C pz 53 -0.793502 2 S py
Vector 61 Occ=0.000000D+00 E= 6.245532D-02
MO Center= 6.3D-01, -3.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.732126 5 C s 51 -5.779563 2 S s
139 -4.121977 5 C px 175 -3.044568 6 Cl s
212 -2.809567 7 Cl s 52 -2.339211 2 S px
14 1.855507 1 O s 109 -1.025784 4 O s
250 1.029315 8 Cl px 178 -0.991855 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.054824D-02
MO Center= -1.4D+00, -8.9D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.948164 2 S s 138 -1.947696 5 C s
268 -1.744247 9 H s 54 -1.586420 2 S pz
53 -1.223924 2 S py 139 1.120085 5 C px
175 1.072598 6 Cl s 52 -0.927910 2 S px
212 0.930308 7 Cl s 267 0.922002 9 H s
Vector 63 Occ=0.000000D+00 E= 8.074949D-02
MO Center= -4.9D-01, 2.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.577452 5 C py 212 -2.565255 7 Cl s
249 2.512049 8 Cl s 53 -2.433310 2 S py
138 2.397057 5 C s 51 2.294034 2 S s
175 -2.123219 6 Cl s 139 -1.972918 5 C px
268 -1.465902 9 H s 178 -1.289588 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.917946D-02
MO Center= -5.3D-01, -1.7D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.191929 5 C s 51 -4.303098 2 S s
212 -3.819554 7 Cl s 175 -3.234018 6 Cl s
140 3.072611 5 C py 268 2.105723 9 H s
53 1.781079 2 S py 215 1.656003 7 Cl pz
178 -1.467908 6 Cl pz 249 -0.971995 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.494434D-02
MO Center= 5.0D-01, 1.4D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.377166 5 C s 175 -4.182646 6 Cl s
141 -2.854665 5 C pz 51 -1.660117 2 S s
139 -1.556296 5 C px 212 1.252719 7 Cl s
267 -0.868984 9 H s 178 -0.793526 6 Cl pz
54 0.757114 2 S pz 52 -0.688113 2 S px
Vector 66 Occ=0.000000D+00 E= 9.797691D-02
MO Center= 3.8D-01, -2.2D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.954922 5 C s 212 -4.629392 7 Cl s
51 -4.106005 2 S s 52 -2.444960 2 S px
249 -2.313943 8 Cl s 175 -1.989994 6 Cl s
140 1.701508 5 C py 251 -1.434813 8 Cl py
141 1.344981 5 C pz 14 1.311253 1 O s
Vector 67 Occ=0.000000D+00 E= 1.054406D-01
MO Center= 9.4D-01, 4.5D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.119086 5 C pz 212 -4.078561 7 Cl s
175 3.803550 6 Cl s 51 -2.101320 2 S s
215 1.471200 7 Cl pz 252 -1.448130 8 Cl pz
249 1.362089 8 Cl s 176 1.057684 6 Cl px
54 -1.050514 2 S pz 139 -1.055340 5 C px
Vector 68 Occ=0.000000D+00 E= 1.117962D-01
MO Center= 1.1D+00, 2.0D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.045582 5 C s 249 -9.734782 8 Cl s
139 8.420486 5 C px 212 -7.391654 7 Cl s
51 5.985258 2 S s 175 -5.408340 6 Cl s
140 4.678236 5 C py 251 -2.306448 8 Cl py
250 2.123193 8 Cl px 134 -2.039814 5 C s
Vector 69 Occ=0.000000D+00 E= 1.161329D-01
MO Center= 2.9D-01, -2.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.966440 5 C s 175 -7.362631 6 Cl s
141 -4.231931 5 C pz 139 -3.079390 5 C px
140 2.197120 5 C py 178 -2.061448 6 Cl pz
51 -1.562644 2 S s 177 1.382840 6 Cl py
249 1.225039 8 Cl s 54 1.199915 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.220921D-01
MO Center= 7.2D-01, 3.5D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.183187 5 C s 249 -5.914367 8 Cl s
175 -5.367949 6 Cl s 139 3.815078 5 C px
141 -3.161790 5 C pz 252 1.914555 8 Cl pz
213 -1.654877 7 Cl px 178 -1.561759 6 Cl pz
51 1.522743 2 S s 250 1.310894 8 Cl px
Vector 71 Occ=0.000000D+00 E= 1.255914D-01
MO Center= 5.2D-01, 1.1D+00, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 7.395919 6 Cl s 138 -5.949728 5 C s
141 5.956335 5 C pz 177 -2.789601 6 Cl py
214 1.955914 7 Cl py 249 1.945559 8 Cl s
212 -1.589101 7 Cl s 215 -1.336052 7 Cl pz
140 -1.108697 5 C py 51 -0.840135 2 S s
Vector 72 Occ=0.000000D+00 E= 1.264405D-01
MO Center= 2.8D-01, -5.3D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.775719 5 C s 249 -7.512756 8 Cl s
212 -4.993250 7 Cl s 250 2.671579 8 Cl px
139 2.476305 5 C px 141 2.205136 5 C pz
175 -2.091024 6 Cl s 214 1.482125 7 Cl py
267 -1.462169 9 H s 109 -1.252109 4 O s
Vector 73 Occ=0.000000D+00 E= 1.304176D-01
MO Center= 3.6D-01, 1.1D+00, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.298248 5 C s 212 -11.780186 7 Cl s
175 -7.667980 6 Cl s 140 6.482903 5 C py
51 3.493011 2 S s 178 -2.988480 6 Cl pz
141 2.579881 5 C pz 139 -2.440731 5 C px
214 2.246067 7 Cl py 213 2.162553 7 Cl px
Vector 74 Occ=0.000000D+00 E= 1.513408D-01
MO Center= 7.0D-01, 2.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.347336 5 C s 212 -7.520240 7 Cl s
175 -5.025519 6 Cl s 249 -3.988478 8 Cl s
139 2.844121 5 C px 51 -2.442082 2 S s
214 2.084133 7 Cl py 215 1.910422 7 Cl pz
109 -1.885064 4 O s 233 -1.786512 8 Cl s
Vector 75 Occ=0.000000D+00 E= 1.615243D-01
MO Center= 2.3D-01, 4.3D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.117914 5 C s 212 -8.547739 7 Cl s
139 -3.046532 5 C px 215 2.730895 7 Cl pz
109 -2.411663 4 O s 159 -2.393362 6 Cl s
196 1.891760 7 Cl s 214 1.773352 7 Cl py
49 -1.479551 2 S py 175 1.422790 6 Cl s
Vector 76 Occ=0.000000D+00 E= 1.768986D-01
MO Center= 3.1D-01, -4.0D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.869112 5 C s 249 -22.977493 8 Cl s
139 8.336743 5 C px 250 6.246535 8 Cl px
51 -5.166880 2 S s 175 -4.048900 6 Cl s
140 -3.607936 5 C py 14 2.939418 1 O s
233 2.487727 8 Cl s 251 -2.339862 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.868945D-01
MO Center= -1.0D+00, -3.1D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.380059 5 C s 175 -16.993107 6 Cl s
139 -10.375377 5 C px 212 -10.048514 7 Cl s
140 9.063351 5 C py 249 6.565200 8 Cl s
109 -5.176602 4 O s 178 -4.407299 6 Cl pz
51 -2.918605 2 S s 215 2.429464 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.903908D-01
MO Center= -9.6D-01, -4.7D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.783497 5 C s 212 -13.396253 7 Cl s
140 6.080219 5 C py 249 -5.366240 8 Cl s
35 -4.392004 2 S s 139 3.898282 5 C px
141 3.363680 5 C pz 175 -3.284561 6 Cl s
215 2.989994 7 Cl pz 14 2.548162 1 O s
Vector 79 Occ=0.000000D+00 E= 2.090867D-01
MO Center= -7.1D-01, -4.9D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.699319 5 C s 249 -11.776952 8 Cl s
175 -8.436002 6 Cl s 139 8.158560 5 C px
141 -3.873736 5 C pz 250 1.934219 8 Cl px
109 1.898916 4 O s 251 -1.716349 8 Cl py
178 -1.704771 6 Cl pz 213 -1.643933 7 Cl px
Vector 80 Occ=0.000000D+00 E= 2.201803D-01
MO Center= -1.1D+00, -1.0D+00, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.868819 5 C s 175 -11.489459 6 Cl s
212 -5.980103 7 Cl s 139 -5.878542 5 C px
51 -4.110308 2 S s 178 -2.709670 6 Cl pz
80 -2.403602 3 O s 267 2.391920 9 H s
53 2.320350 2 S py 141 -2.160849 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.315098D-01
MO Center= -1.7D+00, -7.4D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.123896 5 C s 141 3.013207 5 C pz
139 -2.403415 5 C px 140 -2.403274 5 C py
212 -1.880183 7 Cl s 14 -1.837550 1 O s
134 1.843795 5 C s 109 -1.785736 4 O s
175 1.368484 6 Cl s 81 -1.283961 3 O px
Vector 82 Occ=0.000000D+00 E= 2.345380D-01
MO Center= -1.5D+00, -2.7D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.540868 5 C s 175 -19.086308 6 Cl s
212 -15.731243 7 Cl s 140 10.106316 5 C py
139 -8.801017 5 C px 109 -5.633116 4 O s
51 -5.535035 2 S s 178 -4.572492 6 Cl pz
35 4.388546 2 S s 215 3.370227 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.470569D-01
MO Center= -1.3D+00, -2.6D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.187305 5 C s 249 -9.624048 8 Cl s
139 5.956542 5 C px 212 -5.253759 7 Cl s
175 -5.012139 6 Cl s 109 -4.455580 4 O s
51 3.603469 2 S s 140 2.773765 5 C py
14 -2.451161 1 O s 134 2.348142 5 C s
Vector 84 Occ=0.000000D+00 E= 2.534777D-01
MO Center= -1.5D+00, -8.8D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.261074 5 C s 212 -9.549738 7 Cl s
51 -6.192203 2 S s 175 -5.712583 6 Cl s
140 5.303626 5 C py 139 -4.102983 5 C px
249 3.489740 8 Cl s 109 3.437915 4 O s
48 -3.103343 2 S px 80 -2.573100 3 O s
Vector 85 Occ=0.000000D+00 E= 2.650142D-01
MO Center= -1.4D+00, -4.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.462156 5 C s 249 -10.333725 8 Cl s
212 -8.642100 7 Cl s 51 -4.503786 2 S s
250 2.818981 8 Cl px 80 2.722582 3 O s
139 2.099916 5 C px 175 -2.062673 6 Cl s
53 1.978366 2 S py 49 1.735235 2 S py
Vector 86 Occ=0.000000D+00 E= 2.780691D-01
MO Center= -1.6D+00, -5.9D-01, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.825082 2 S s 138 -7.828196 5 C s
14 -5.889553 1 O s 109 4.838909 4 O s
134 -4.646588 5 C s 175 -3.956938 6 Cl s
141 -3.915135 5 C pz 52 3.644916 2 S px
111 3.349049 4 O py 140 3.016133 5 C py
Vector 87 Occ=0.000000D+00 E= 2.793685D-01
MO Center= -9.0D-01, -2.2D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.241603 5 C s 175 -8.534441 6 Cl s
139 -7.580257 5 C px 140 7.079385 5 C py
249 7.015019 8 Cl s 212 -5.449554 7 Cl s
48 -3.980281 2 S px 51 -3.900990 2 S s
14 -2.615870 1 O s 267 2.394633 9 H s
Vector 88 Occ=0.000000D+00 E= 2.982893D-01
MO Center= -1.3D+00, -3.9D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.004026 5 C s 175 -12.534601 6 Cl s
141 -6.093914 5 C pz 14 -3.743772 1 O s
139 -3.634178 5 C px 48 -3.000233 2 S px
51 -2.752259 2 S s 50 -2.593817 2 S pz
53 -2.542364 2 S py 177 2.409731 6 Cl py
Vector 89 Occ=0.000000D+00 E= 3.015422D-01
MO Center= -1.5D-01, -2.6D-01, 6.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.802759 5 C s 212 -9.348494 7 Cl s
249 -8.416126 8 Cl s 141 4.360497 5 C pz
139 3.649345 5 C px 80 3.238343 3 O s
50 -2.459101 2 S pz 214 2.221793 7 Cl py
250 1.929276 8 Cl px 109 -1.865420 4 O s
Vector 90 Occ=0.000000D+00 E= 3.136838D-01
MO Center= -7.7D-01, -6.1D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.854779 5 C s 249 -10.824868 8 Cl s
175 -8.627804 6 Cl s 212 -7.931042 7 Cl s
51 -6.398103 2 S s 80 6.012872 3 O s
14 -3.779586 1 O s 109 -3.422596 4 O s
110 -2.885412 4 O px 139 2.762159 5 C px
Vector 91 Occ=0.000000D+00 E= 3.171002D-01
MO Center= -9.3D-01, -1.1D+00, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.743542 5 C s 212 -8.657780 7 Cl s
141 6.293895 5 C pz 80 -4.808389 3 O s
51 4.227790 2 S s 109 -4.172093 4 O s
249 -3.498864 8 Cl s 53 -2.238155 2 S py
267 2.199141 9 H s 112 -2.015149 4 O pz
Vector 92 Occ=0.000000D+00 E= 3.322541D-01
MO Center= -2.2D-01, -3.0D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.939019 5 C s 212 -14.699701 7 Cl s
175 -14.207813 6 Cl s 139 -12.798592 5 C px
80 -10.671157 3 O s 249 10.561284 8 Cl s
140 9.077096 5 C py 49 -5.408177 2 S py
109 -4.282462 4 O s 178 -3.912478 6 Cl pz
Vector 93 Occ=0.000000D+00 E= 3.420344D-01
MO Center= 9.1D-01, 3.5D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.879439 5 C py 51 4.520700 2 S s
14 -4.176215 1 O s 139 -3.363793 5 C px
212 -3.191817 7 Cl s 233 2.473373 8 Cl s
141 2.185320 5 C pz 249 2.192405 8 Cl s
110 2.048541 4 O px 134 -1.949113 5 C s
Vector 94 Occ=0.000000D+00 E= 3.460714D-01
MO Center= 4.9D-01, 7.1D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.808433 5 C s 212 -7.405850 7 Cl s
139 -4.767801 5 C px 140 4.151486 5 C py
80 -3.942050 3 O s 249 3.624040 8 Cl s
215 2.813997 7 Cl pz 175 -2.628057 6 Cl s
159 -2.608029 6 Cl s 196 2.479695 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.768597D-01
MO Center= -1.0D+00, -3.7D-01, 7.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.241191 5 C s 134 3.188483 5 C s
109 -2.769551 4 O s 141 -2.739165 5 C pz
80 -2.713088 3 O s 175 -2.695151 6 Cl s
14 2.557332 1 O s 196 -1.651438 7 Cl s
111 -1.494948 4 O py 48 1.475625 2 S px
Vector 96 Occ=0.000000D+00 E= 3.781762D-01
MO Center= 6.8D-01, -1.3D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.617281 5 C s 175 -10.176799 6 Cl s
109 -8.026080 4 O s 212 -7.096565 7 Cl s
14 5.763187 1 O s 140 3.781683 5 C py
139 -3.699398 5 C px 134 -3.437056 5 C s
50 2.695904 2 S pz 178 -2.539756 6 Cl pz
Vector 97 Occ=0.000000D+00 E= 3.940608D-01
MO Center= 3.2D-01, 7.1D-01, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.732532 5 C s 175 -12.010061 6 Cl s
134 10.972122 5 C s 212 -10.834148 7 Cl s
109 -8.260396 4 O s 249 -5.254540 8 Cl s
51 -5.215096 2 S s 139 -3.777831 5 C px
159 -3.341706 6 Cl s 130 -2.953717 5 C s
Vector 98 Occ=0.000000D+00 E= 3.983292D-01
MO Center= 2.2D-01, -1.2D-02, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.720543 5 C s 212 -8.168817 7 Cl s
175 -6.352816 6 Cl s 109 -5.649820 4 O s
267 -4.713885 9 H s 80 4.600497 3 O s
139 -3.805310 5 C px 110 3.103267 4 O px
140 3.099515 5 C py 83 -2.693320 3 O pz
Vector 99 Occ=0.000000D+00 E= 4.140471D-01
MO Center= 1.2D-01, 4.4D-01, 4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.406247 5 C s 212 -7.772543 7 Cl s
139 -6.704299 5 C px 249 5.219698 8 Cl s
80 -5.114726 3 O s 141 3.278456 5 C pz
140 2.860959 5 C py 49 -2.841250 2 S py
109 -2.795752 4 O s 175 -2.666356 6 Cl s
Vector 100 Occ=0.000000D+00 E= 4.169357D-01
MO Center= 4.5D-01, 4.3D-01, 3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.551807 5 C s 80 -6.401316 3 O s
134 5.687885 5 C s 175 -4.873168 6 Cl s
212 -3.662257 7 Cl s 109 -3.227191 4 O s
51 -3.027722 2 S s 267 2.772315 9 H s
35 2.531382 2 S s 110 -2.436266 4 O px
Vector 101 Occ=0.000000D+00 E= 4.244736D-01
MO Center= 1.2D+00, 4.1D-01, -6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.377618 5 C s 134 6.185828 5 C s
109 -5.310277 4 O s 212 -5.008570 7 Cl s
80 -3.529543 3 O s 175 -3.149944 6 Cl s
14 2.588390 1 O s 159 -2.524690 6 Cl s
51 -2.313836 2 S s 111 -2.314240 4 O py
Vector 102 Occ=0.000000D+00 E= 4.315198D-01
MO Center= 1.4D+00, 1.6D-01, -6.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.748188 3 O s 35 -2.005870 2 S s
249 -1.775296 8 Cl s 196 -1.622043 7 Cl s
139 1.587937 5 C px 248 -1.527692 8 Cl pz
173 -1.266175 6 Cl py 212 1.115243 7 Cl s
137 1.107102 5 C pz 135 1.096791 5 C px
Vector 103 Occ=0.000000D+00 E= 4.379700D-01
MO Center= 1.1D+00, 5.3D-01, -8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.623436 8 Cl s 139 -2.834394 5 C px
80 -1.824863 3 O s 51 -1.586541 2 S s
110 -1.336920 4 O px 212 -1.210095 7 Cl s
176 1.099771 6 Cl px 174 1.087665 6 Cl pz
141 1.063734 5 C pz 136 -1.034049 5 C py
Vector 104 Occ=0.000000D+00 E= 4.401107D-01
MO Center= 1.1D+00, 6.6D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.619668 8 Cl s 139 -3.292364 5 C px
138 -2.164675 5 C s 51 -2.049268 2 S s
233 -1.999369 8 Cl s 110 -1.683104 4 O px
250 -1.552242 8 Cl px 213 1.378491 7 Cl px
209 -1.221297 7 Cl px 211 -1.023948 7 Cl pz
Vector 105 Occ=0.000000D+00 E= 4.478929D-01
MO Center= 1.1D+00, -5.9D-01, -5.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.988231 5 C s 138 4.935735 5 C s
267 3.765460 9 H s 80 -3.683597 3 O s
110 -3.077240 4 O px 249 -2.612470 8 Cl s
111 -2.385567 4 O py 130 -1.751728 5 C s
83 1.686539 3 O pz 35 -1.593794 2 S s
Vector 106 Occ=0.000000D+00 E= 4.510577D-01
MO Center= 7.3D-01, 9.0D-01, 6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.086370 5 C px 212 3.096279 7 Cl s
109 2.700525 4 O s 134 2.270471 5 C s
249 -2.163197 8 Cl s 267 2.094034 9 H s
14 -2.015930 1 O s 50 -1.886934 2 S pz
110 -1.677257 4 O px 48 -1.380026 2 S px
Vector 107 Occ=0.000000D+00 E= 4.640969D-01
MO Center= 2.7D-01, 1.8D-01, 1.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.831259 5 C s 134 7.308242 5 C s
212 -6.590815 7 Cl s 14 6.552109 1 O s
109 -6.226312 4 O s 80 -3.721668 3 O s
249 -3.726392 8 Cl s 50 3.384897 2 S pz
51 -3.189290 2 S s 175 -3.202131 6 Cl s
Vector 108 Occ=0.000000D+00 E= 4.733280D-01
MO Center= 3.7D-01, 5.9D-02, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.457073 5 C s 80 -4.190907 3 O s
14 -3.610120 1 O s 35 3.611880 2 S s
139 -3.477120 5 C px 159 -2.755921 6 Cl s
267 2.647237 9 H s 212 -2.391846 7 Cl s
48 -2.229738 2 S px 175 -2.170771 6 Cl s
Vector 109 Occ=0.000000D+00 E= 4.764307D-01
MO Center= 4.3D-01, -1.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.069485 8 Cl s 14 -5.384910 1 O s
175 -4.956297 6 Cl s 109 4.693629 4 O s
212 -3.627478 7 Cl s 134 -3.453019 5 C s
139 -3.181821 5 C px 140 2.930324 5 C py
233 -2.850430 8 Cl s 51 2.650526 2 S s
Vector 110 Occ=0.000000D+00 E= 4.800633D-01
MO Center= 5.2D-02, 5.3D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -3.912063 2 S s 14 3.631065 1 O s
51 -2.592058 2 S s 50 2.126638 2 S pz
109 -2.077174 4 O s 140 -2.046012 5 C py
159 1.767821 6 Cl s 139 -1.597494 5 C px
141 1.396576 5 C pz 48 1.376242 2 S px
Vector 111 Occ=0.000000D+00 E= 4.887000D-01
MO Center= 3.6D-01, 4.5D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.874582 5 C s 175 -5.773651 6 Cl s
249 -5.585951 8 Cl s 212 -5.339175 7 Cl s
35 -4.720383 2 S s 14 4.144122 1 O s
140 3.415092 5 C py 51 -3.040803 2 S s
139 2.995671 5 C px 196 -2.834324 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.999714D-01
MO Center= 1.2D-01, -3.3D-01, -2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.245442 7 Cl s 138 -4.502968 5 C s
140 -4.088107 5 C py 267 3.171371 9 H s
51 -2.611229 2 S s 35 -2.106538 2 S s
249 -2.063238 8 Cl s 141 -1.920888 5 C pz
82 1.720544 3 O py 159 1.630759 6 Cl s
Vector 113 Occ=0.000000D+00 E= 5.103627D-01
MO Center= 1.0D-01, 5.9D-01, -7.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.284531 5 C s 175 -11.554895 6 Cl s
139 -9.758981 5 C px 51 -8.342883 2 S s
212 -8.024171 7 Cl s 109 -6.008927 4 O s
140 6.026153 5 C py 196 -4.849945 7 Cl s
159 -4.526130 6 Cl s 249 3.373191 8 Cl s
center of mass
--------------
x = 0.01095190 y = 0.06382580 z = -0.01268288
moments of inertia (a.u.)
------------------
1416.398491321087 -452.439071334037 114.521757375723
-452.439071334037 2546.524264582550 108.878066091137
114.521757375723 108.878066091137 2594.444639952333
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.773159 1.948113 1.948113 -4.669385
1 0 1 0 -0.500555 -1.326419 -1.326419 2.152283
1 0 0 1 0.389890 0.331892 0.331892 -0.273894
2 2 0 0 -51.358270 -491.194162 -491.194162 931.030054
2 1 1 0 2.871312 -116.880475 -116.880475 236.632262
2 1 0 1 -2.481584 28.434543 28.434543 -59.350671
2 0 2 0 -51.132000 -211.000970 -211.000970 370.869940
2 0 1 1 0.248622 28.628349 28.628349 -57.008077
2 0 0 2 -56.363056 -195.761008 -195.761008 335.158960
Line search:
step= 1.00 grad=-3.0D-04 hess= 7.7D-05 energy= -2043.314256 mode=downhill
new step= 1.98 predicted energy= -2043.314330
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.49388531 -0.55553104 -0.92829520
2 S 16.0000 -1.85613177 -0.41640548 0.36039237
3 O 8.0000 -2.07206721 -1.80721408 1.15200153
4 O 8.0000 -0.09148179 -0.80000978 0.09997319
5 C 6.0000 0.78275872 0.20355878 -0.08589676
6 Cl 17.0000 0.46126511 1.15694945 -1.61082475
7 Cl 17.0000 0.77457726 1.40479754 1.30555149
8 Cl 17.0000 2.42109181 -0.53587469 -0.19595523
9 H 1.0000 -2.48516090 -2.44459602 0.53998612
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 778.8865291102
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.8723000952 2.3660484816 -0.2656288120
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 15.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 96.4
Time prior to 1st pass: 96.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3138616176 -2.82D+03 3.96D-04 2.90D-03 97.4
d= 0,ls=0.0,diis 2 -2043.3143062255 -4.45D-04 9.89D-05 1.97D-04 98.4
d= 0,ls=0.0,diis 3 -2043.3142423480 6.39D-05 6.42D-05 8.55D-04 99.4
d= 0,ls=0.0,diis 4 -2043.3143263565 -8.40D-05 1.10D-05 1.28D-05 100.4
d= 0,ls=0.0,diis 5 -2043.3143271954 -8.39D-07 5.05D-06 3.72D-06 101.4
Total DFT energy = -2043.314327195446
One electron energy = -4369.850661403703
Coulomb energy = 1689.653728928702
Exchange-Corr. energy = -142.003923830617
Nuclear repulsion energy = 778.886529110172
Numeric. integr. density = 97.999996030370
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.095943D+00
MO Center= -1.9D+00, -4.1D-01, 3.6D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.520000 2 S py 41 0.476479 2 S pz
37 0.278492 2 S py 38 0.255246 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.176788D+00
MO Center= -1.9D+00, -1.0D+00, 2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.334177 2 S s 72 0.313514 3 O s
6 0.272042 1 O s 76 0.198590 3 O s
33 -0.186741 2 S s 101 0.179280 4 O s
10 0.174919 1 O s
Vector 26 Occ=2.000000D+00 E=-1.109952D+00
MO Center= -2.4D-01, -6.3D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.446901 4 O s 105 0.286110 4 O s
130 0.236407 5 C s 72 -0.190289 3 O s
Vector 27 Occ=2.000000D+00 E=-1.081382D+00
MO Center= -2.2D+00, -1.1D+00, 8.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389414 1 O s 72 -0.376209 3 O s
76 -0.223063 3 O s 10 0.221021 1 O s
138 0.159636 5 C s
Vector 28 Occ=2.000000D+00 E=-9.133217D-01
MO Center= 9.9D-01, 3.5D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.350743 8 Cl s 158 0.309902 6 Cl s
195 0.302471 7 Cl s 130 0.269985 5 C s
101 -0.199202 4 O s 231 -0.198106 8 Cl s
138 -0.178545 5 C s 157 -0.173936 6 Cl s
194 -0.170353 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.480170D-01
MO Center= 1.5D+00, 2.0D-01, -7.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.549505 8 Cl s 195 -0.341133 7 Cl s
231 -0.302496 8 Cl s 158 -0.287939 6 Cl s
233 0.194673 8 Cl s 194 0.189491 7 Cl s
230 -0.167047 8 Cl s 157 0.159643 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.420772D-01
MO Center= 6.3D-01, 1.1D+00, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.513556 6 Cl s 195 -0.488339 7 Cl s
157 -0.285701 6 Cl s 194 0.272020 7 Cl s
159 0.198475 6 Cl s 196 -0.191017 7 Cl s
156 -0.157915 6 Cl s 193 0.150449 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.558922D-01
MO Center= -1.4D+00, -9.2D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.479743 2 S s 33 -0.232386 2 S s
6 -0.210921 1 O s 232 0.166626 8 Cl s
74 0.160290 3 O py 10 -0.155642 1 O s
35 0.150221 2 S s
Vector 32 Occ=2.000000D+00 E=-6.459802D-01
MO Center= -3.2D-01, -5.2D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.351792 5 C s 232 -0.207454 8 Cl s
138 -0.193131 5 C s 195 -0.165913 7 Cl s
74 0.163380 3 O py 102 0.156635 4 O px
158 -0.153883 6 Cl s 101 -0.152243 4 O s
Vector 33 Occ=2.000000D+00 E=-5.836719D-01
MO Center= -1.1D+00, -5.0D-01, 9.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.218438 2 S s 10 0.203235 1 O s
130 -0.188445 5 C s 74 0.187347 3 O py
6 0.163407 1 O s
Vector 34 Occ=2.000000D+00 E=-5.554778D-01
MO Center= -8.0D-01, -1.8D-01, -8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.424322 5 C s 10 -0.220833 1 O s
130 -0.199828 5 C s 45 -0.195148 2 S px
34 0.184479 2 S s 6 -0.167447 1 O s
9 0.155128 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.351547D-01
MO Center= -9.5D-01, -7.7D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.233050 2 S py 75 0.193855 3 O pz
76 0.173014 3 O s
Vector 36 Occ=2.000000D+00 E=-5.123909D-01
MO Center= 4.4D-01, 3.0D-01, -8.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.229402 5 C pz 104 0.197738 4 O pz
108 0.174125 4 O pz 207 -0.169657 7 Cl py
170 0.158334 6 Cl py
Vector 37 Occ=2.000000D+00 E=-5.032807D-01
MO Center= -2.8D-01, -6.6D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.278257 5 C s 243 -0.204997 8 Cl px
46 0.176296 2 S py 131 0.175937 5 C px
75 0.172605 3 O pz 233 -0.161180 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.611799D-01
MO Center= -1.8D+00, -6.7D-01, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.242887 1 O px 47 -0.205353 2 S pz
11 0.199809 1 O px 73 0.184203 3 O px
3 0.164720 1 O px 77 0.161050 3 O px
Vector 39 Occ=2.000000D+00 E=-4.466866D-01
MO Center= -6.1D-01, -3.8D-01, 2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.204372 1 O pz 45 -0.177916 2 S px
105 0.175079 4 O s 243 0.174772 8 Cl px
208 -0.160090 7 Cl pz 13 0.159096 1 O pz
Vector 40 Occ=2.000000D+00 E=-4.121334D-01
MO Center= -1.5D+00, -1.2D+00, 5.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.299101 3 O px 77 0.279546 3 O px
69 0.205136 3 O px
Vector 41 Occ=2.000000D+00 E=-3.911382D-01
MO Center= -8.5D-01, -3.6D-01, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202303 1 O py 12 0.190932 1 O py
169 -0.162156 6 Cl px 79 -0.151710 3 O pz
Vector 42 Occ=2.000000D+00 E=-3.728325D-01
MO Center= 3.8D-01, 3.4D-02, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.287840 7 Cl px 244 0.209508 8 Cl py
197 -0.181146 7 Cl px 209 0.178986 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.614965D-01
MO Center= 1.9D-01, -1.0D-01, -5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.275035 6 Cl px 245 -0.211738 8 Cl pz
138 -0.200203 5 C s 244 0.175455 8 Cl py
160 -0.172408 6 Cl px 8 0.165604 1 O py
172 0.164466 6 Cl px 12 0.157515 1 O py
243 0.151679 8 Cl px
Vector 44 Occ=2.000000D+00 E=-3.571693D-01
MO Center= 4.5D-01, 9.6D-01, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.340752 7 Cl py 170 0.334047 6 Cl py
198 -0.212196 7 Cl py 161 -0.208250 6 Cl py
210 0.208067 7 Cl py 173 0.202469 6 Cl py
204 0.159956 7 Cl py 167 0.156861 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.475014D-01
MO Center= 7.2D-01, 1.6D-01, -6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.271806 8 Cl pz 171 0.252663 6 Cl pz
104 0.227307 4 O pz 108 0.227376 4 O pz
208 0.213151 7 Cl pz 248 0.181001 8 Cl pz
236 -0.168367 8 Cl pz 162 -0.161828 6 Cl pz
100 0.157036 4 O pz
Vector 46 Occ=2.000000D+00 E=-3.319145D-01
MO Center= -3.1D-01, 1.4D-01, -9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.258127 6 Cl px 206 0.234934 7 Cl px
35 0.224618 2 S s 34 0.179089 2 S s
172 0.173148 6 Cl px 244 -0.171699 8 Cl py
8 -0.163142 1 O py 12 -0.160219 1 O py
160 -0.158971 6 Cl px 209 0.156494 7 Cl px
Vector 47 Occ=2.000000D+00 E=-3.257016D-01
MO Center= 1.1D+00, -5.2D-02, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.365408 8 Cl py 206 -0.263957 7 Cl px
247 0.243732 8 Cl py 235 -0.224285 8 Cl py
138 -0.190089 5 C s 209 -0.184339 7 Cl px
243 0.180339 8 Cl px 241 0.170590 8 Cl py
197 0.162563 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.212149D-01
MO Center= 6.4D-01, 6.5D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.315833 6 Cl px 170 0.226705 6 Cl py
172 0.214110 6 Cl px 245 0.199484 8 Cl pz
160 -0.193833 6 Cl px 208 0.183039 7 Cl pz
207 -0.163625 7 Cl py
Vector 49 Occ=2.000000D+00 E=-3.137539D-01
MO Center= 1.1D+00, 7.6D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.317384 8 Cl pz 170 -0.258388 6 Cl py
207 0.221073 7 Cl py 248 0.218407 8 Cl pz
206 -0.204129 7 Cl px 171 -0.202442 6 Cl pz
208 -0.196344 7 Cl pz 236 -0.193223 8 Cl pz
173 -0.175217 6 Cl py 169 0.172140 6 Cl px
Vector 50 Occ=0.000000D+00 E=-8.679350D-02
MO Center= -1.4D+00, -2.8D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.913986 5 C s 48 -0.745121 2 S px
212 -0.527708 7 Cl s 45 -0.511844 2 S px
175 -0.460948 6 Cl s 109 0.375019 4 O s
140 0.337472 5 C py 80 -0.311538 3 O s
42 -0.250127 2 S px 105 0.220189 4 O s
Vector 51 Occ=0.000000D+00 E=-6.758067D-02
MO Center= 1.1D+00, 4.2D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.952970 5 C s 249 -1.579942 8 Cl s
175 -1.301829 6 Cl s 212 -1.271634 7 Cl s
134 0.696425 5 C s 139 0.639005 5 C px
130 0.492426 5 C s 250 0.455807 8 Cl px
140 0.445559 5 C py 178 -0.384865 6 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.451884D-02
MO Center= -1.5D+00, -6.5D-01, 5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.898897 3 O s 212 -0.753155 7 Cl s
138 0.729640 5 C s 14 -0.718071 1 O s
50 -0.711151 2 S pz 268 -0.557060 9 H s
49 0.543063 2 S py 51 0.487953 2 S s
267 -0.468076 9 H s 140 0.432215 5 C py
Vector 53 Occ=0.000000D+00 E=-2.160155D-02
MO Center= -1.2D+00, -8.5D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.976518 6 Cl s 268 0.877004 9 H s
141 0.603081 5 C pz 249 -0.476430 8 Cl s
14 -0.457998 1 O s 50 -0.400137 2 S pz
137 0.396526 5 C pz 140 -0.359111 5 C py
139 0.336643 5 C px 35 0.314520 2 S s
Vector 54 Occ=0.000000D+00 E=-1.536832D-02
MO Center= -3.2D-02, -5.8D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.256774 6 Cl s 249 -1.202549 8 Cl s
138 -0.999611 5 C s 139 0.881775 5 C px
268 -0.735460 9 H s 140 -0.628555 5 C py
109 0.547242 4 O s 212 0.522535 7 Cl s
178 0.510283 6 Cl pz 250 0.444485 8 Cl px
Vector 55 Occ=0.000000D+00 E= 6.996521D-04
MO Center= -6.0D-01, 3.2D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.741927 8 Cl s 212 1.639883 7 Cl s
139 1.078883 5 C px 140 -0.960513 5 C py
14 -0.817908 1 O s 50 -0.687481 2 S pz
141 -0.690139 5 C pz 250 0.634706 8 Cl px
80 0.568579 3 O s 215 -0.549371 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.512172D-02
MO Center= 5.9D-02, 8.3D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.086304 8 Cl s 139 -2.536354 5 C px
51 -2.122389 2 S s 140 1.393826 5 C py
175 -1.304262 6 Cl s 250 -1.073258 8 Cl px
138 -1.020867 5 C s 134 0.914648 5 C s
212 -0.607101 7 Cl s 53 -0.568786 2 S py
Vector 57 Occ=0.000000D+00 E= 2.928422D-02
MO Center= -1.4D-01, -2.0D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.551588 5 C s 212 -1.462756 7 Cl s
51 -1.267966 2 S s 52 -1.196814 2 S px
139 -1.061110 5 C px 140 1.065099 5 C py
249 0.871102 8 Cl s 54 0.797088 2 S pz
134 0.784260 5 C s 175 -0.773637 6 Cl s
Vector 58 Occ=0.000000D+00 E= 3.096626D-02
MO Center= -1.5D+00, -6.8D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.001869 5 C s 139 -2.109883 5 C px
249 1.685454 8 Cl s 35 1.562740 2 S s
175 -1.470716 6 Cl s 212 -1.410425 7 Cl s
52 -1.165403 2 S px 109 -1.117027 4 O s
49 -1.051393 2 S py 268 -0.891153 9 H s
Vector 59 Occ=0.000000D+00 E= 4.979006D-02
MO Center= 2.7D-01, 1.7D-01, 6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.638464 6 Cl s 178 1.008410 6 Cl pz
54 0.994140 2 S pz 212 -0.972278 7 Cl s
267 -0.795678 9 H s 51 -0.747048 2 S s
80 0.733717 3 O s 141 0.731978 5 C pz
177 -0.716488 6 Cl py 50 -0.657519 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.842241D-02
MO Center= 4.0D-01, 5.4D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.795164 7 Cl s 51 2.705139 2 S s
139 2.026037 5 C px 138 -1.975691 5 C s
249 -1.874698 8 Cl s 214 -1.353783 7 Cl py
215 -1.120463 7 Cl pz 268 -1.118646 9 H s
141 -0.960555 5 C pz 251 -0.787314 8 Cl py
Vector 61 Occ=0.000000D+00 E= 6.265867D-02
MO Center= 6.3D-01, -3.8D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.562134 5 C s 51 -5.766838 2 S s
139 -4.133785 5 C px 175 -3.031623 6 Cl s
212 -2.779219 7 Cl s 52 -2.333769 2 S px
14 1.865473 1 O s 250 1.012948 8 Cl px
109 -0.997060 4 O s 178 -0.977189 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.030020D-02
MO Center= -1.4D+00, -8.9D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.067115 2 S s 138 -2.109395 5 C s
268 -1.769240 9 H s 54 -1.560785 2 S pz
53 -1.256116 2 S py 139 1.083504 5 C px
175 1.071725 6 Cl s 212 0.940661 7 Cl s
267 0.905988 9 H s 80 -0.874019 3 O s
Vector 63 Occ=0.000000D+00 E= 8.068029D-02
MO Center= -5.3D-01, 2.6D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.451411 5 C py 249 2.470960 8 Cl s
51 2.448842 2 S s 53 -2.456814 2 S py
212 -2.388677 7 Cl s 138 1.978122 5 C s
175 -1.944554 6 Cl s 139 -1.864398 5 C px
268 -1.498924 9 H s 178 -1.235697 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.903377D-02
MO Center= -5.3D-01, -1.7D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.514626 5 C s 51 -4.297645 2 S s
212 -3.924010 7 Cl s 175 -3.298100 6 Cl s
140 3.163117 5 C py 268 2.070577 9 H s
215 1.696509 7 Cl pz 53 1.682100 2 S py
178 -1.493582 6 Cl pz 249 -1.081136 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.484359D-02
MO Center= 4.6D-01, 1.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.790852 5 C s 175 -4.080051 6 Cl s
141 -2.686568 5 C pz 51 -1.854021 2 S s
139 -1.468088 5 C px 212 1.081249 7 Cl s
267 -0.869197 9 H s 52 -0.833615 2 S px
178 -0.775646 6 Cl pz 54 0.717874 2 S pz
Vector 66 Occ=0.000000D+00 E= 9.784262D-02
MO Center= 3.8D-01, -3.3D-03, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.042850 5 C s 212 -4.480720 7 Cl s
51 -3.632731 2 S s 249 -2.384486 8 Cl s
52 -2.324572 2 S px 140 1.584614 5 C py
175 -1.555184 6 Cl s 141 1.479328 5 C pz
251 -1.407021 8 Cl py 14 1.265629 1 O s
Vector 67 Occ=0.000000D+00 E= 1.057320D-01
MO Center= 9.6D-01, 4.3D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.100266 5 C pz 212 -4.283789 7 Cl s
175 3.652062 6 Cl s 51 -2.027034 2 S s
138 1.589086 5 C s 215 1.521640 7 Cl pz
252 -1.455908 8 Cl pz 214 1.076949 7 Cl py
54 -1.060974 2 S pz 213 -1.017544 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.118183D-01
MO Center= 1.1D+00, 9.5D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.293883 5 C s 249 -9.555215 8 Cl s
139 8.179589 5 C px 212 -7.257527 7 Cl s
51 6.032439 2 S s 175 -5.899202 6 Cl s
140 4.760096 5 C py 251 -2.316233 8 Cl py
250 2.164945 8 Cl px 134 -2.050938 5 C s
Vector 69 Occ=0.000000D+00 E= 1.158817D-01
MO Center= 2.4D-01, -1.7D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.860908 5 C s 175 -6.990610 6 Cl s
141 -4.189937 5 C pz 139 -3.828199 5 C px
51 -2.239972 2 S s 249 2.117809 8 Cl s
178 -2.009211 6 Cl pz 140 1.966178 5 C py
177 1.361407 6 Cl py 267 1.330360 9 H s
Vector 70 Occ=0.000000D+00 E= 1.221962D-01
MO Center= 7.3D-01, 3.2D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.626916 5 C s 249 -5.930287 8 Cl s
175 -5.066603 6 Cl s 139 3.917247 5 C px
141 -3.121198 5 C pz 252 1.905399 8 Cl pz
213 -1.716601 7 Cl px 51 1.550737 2 S s
178 -1.486277 6 Cl pz 250 1.356819 8 Cl px
Vector 71 Occ=0.000000D+00 E= 1.258075D-01
MO Center= 5.7D-01, 1.1D+00, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 7.366043 6 Cl s 141 6.087461 5 C pz
138 -5.027057 5 C s 177 -2.679521 6 Cl py
214 2.041535 7 Cl py 212 -1.729951 7 Cl s
140 -1.453872 5 C py 249 1.279323 8 Cl s
215 -1.258187 7 Cl pz 51 -0.909572 2 S s
Vector 72 Occ=0.000000D+00 E= 1.265893D-01
MO Center= 3.6D-01, -5.0D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.948420 5 C s 249 -7.412126 8 Cl s
212 -3.501863 7 Cl s 250 2.705619 8 Cl px
175 -2.684132 6 Cl s 139 2.415016 5 C px
267 -1.414395 9 H s 140 -1.315727 5 C py
177 1.238266 6 Cl py 109 -1.164372 4 O s
Vector 73 Occ=0.000000D+00 E= 1.301650D-01
MO Center= 4.0D-01, 1.2D+00, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.033575 5 C s 212 -12.281150 7 Cl s
175 -7.834769 6 Cl s 140 6.306603 5 C py
51 3.446794 2 S s 178 -3.077902 6 Cl pz
141 2.847664 5 C pz 214 2.447092 7 Cl py
215 2.253810 7 Cl pz 213 2.076291 7 Cl px
Vector 74 Occ=0.000000D+00 E= 1.513990D-01
MO Center= 6.9D-01, 3.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.580047 5 C s 212 -7.444429 7 Cl s
175 -4.949833 6 Cl s 249 -4.491043 8 Cl s
139 3.143979 5 C px 51 -2.374522 2 S s
214 2.085123 7 Cl py 215 1.897556 7 Cl pz
109 -1.879623 4 O s 233 -1.730661 8 Cl s
Vector 75 Occ=0.000000D+00 E= 1.614559D-01
MO Center= 2.3D-01, 4.2D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.419605 5 C s 212 -8.423081 7 Cl s
139 -2.961287 5 C px 215 2.718750 7 Cl pz
109 -2.424080 4 O s 159 -2.384325 6 Cl s
196 1.841924 7 Cl s 214 1.726037 7 Cl py
49 -1.472920 2 S py 178 1.376389 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.767940D-01
MO Center= 3.4D-01, -3.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.498196 5 C s 249 -22.899911 8 Cl s
139 8.703607 5 C px 250 6.222350 8 Cl px
51 -4.946627 2 S s 140 -4.043811 5 C py
175 -3.074746 6 Cl s 14 2.849136 1 O s
233 2.573813 8 Cl s 251 -2.337148 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.863068D-01
MO Center= -1.0D+00, -2.5D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.431745 5 C s 175 -17.653206 6 Cl s
212 -11.051894 7 Cl s 140 9.424004 5 C py
139 -9.295355 5 C px 109 -5.093553 4 O s
249 4.809055 8 Cl s 178 -4.521598 6 Cl pz
51 -3.137171 2 S s 215 2.635200 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.898297D-01
MO Center= -1.0D+00, -5.6D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.336137 5 C s 212 -12.418155 7 Cl s
249 -5.979046 8 Cl s 140 5.241783 5 C py
139 4.786769 5 C px 35 -4.350176 2 S s
141 3.418934 5 C pz 215 2.756916 7 Cl pz
14 2.489695 1 O s 51 -1.995495 2 S s
Vector 79 Occ=0.000000D+00 E= 2.092401D-01
MO Center= -6.4D-01, -4.3D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.221579 5 C s 249 -12.206804 8 Cl s
139 8.885692 5 C px 175 -7.475822 6 Cl s
141 -3.725151 5 C pz 109 2.188358 4 O s
250 1.991702 8 Cl px 251 -1.774132 8 Cl py
213 -1.704364 7 Cl px 178 -1.472146 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.209310D-01
MO Center= -1.2D+00, -9.8D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.294686 5 C s 175 -10.232025 6 Cl s
139 -5.228967 5 C px 212 -4.842898 7 Cl s
51 -3.854166 2 S s 178 -2.399244 6 Cl pz
53 2.340981 2 S py 267 2.319579 9 H s
80 -2.264116 3 O s 141 -2.040961 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.310552D-01
MO Center= -1.8D+00, -7.3D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.927316 5 C s 212 -3.361838 7 Cl s
139 -2.988767 5 C px 141 2.913800 5 C pz
109 -2.281750 4 O s 14 -1.873878 1 O s
134 1.842614 5 C s 140 -1.431348 5 C py
51 -1.327863 2 S s 35 1.249454 2 S s
Vector 82 Occ=0.000000D+00 E= 2.341913D-01
MO Center= -1.4D+00, -3.4D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.562243 5 C s 175 -19.539182 6 Cl s
212 -15.765879 7 Cl s 140 10.395344 5 C py
139 -9.102848 5 C px 51 -5.841550 2 S s
109 -5.259125 4 O s 178 -4.670061 6 Cl pz
35 4.109678 2 S s 215 3.360898 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.469749D-01
MO Center= -1.4D+00, -2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.226181 5 C s 249 -9.725167 8 Cl s
175 -5.933559 6 Cl s 212 -5.952181 7 Cl s
139 5.648922 5 C px 109 -4.627408 4 O s
51 3.220692 2 S s 140 3.217534 5 C py
134 2.300997 5 C s 14 -2.275359 1 O s
Vector 84 Occ=0.000000D+00 E= 2.532334D-01
MO Center= -1.5D+00, -8.5D-01, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.342241 5 C s 212 -9.554258 7 Cl s
51 -6.172963 2 S s 175 -5.577301 6 Cl s
140 5.206047 5 C py 139 -3.872316 5 C px
109 3.506521 4 O s 249 3.190735 8 Cl s
48 -3.169491 2 S px 14 2.583827 1 O s
Vector 85 Occ=0.000000D+00 E= 2.640216D-01
MO Center= -1.5D+00, -4.8D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.199228 5 C s 249 -10.971534 8 Cl s
212 -7.937395 7 Cl s 51 -3.245472 2 S s
80 3.089667 3 O s 139 3.005389 5 C px
250 2.905405 8 Cl px 53 2.026245 2 S py
175 -1.948029 6 Cl s 15 -1.709627 1 O px
Vector 86 Occ=0.000000D+00 E= 2.774716D-01
MO Center= -1.6D+00, -6.9D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.092230 5 C s 51 -11.241110 2 S s
14 5.173845 1 O s 109 -4.495512 4 O s
134 4.454663 5 C s 212 -4.463917 7 Cl s
111 -3.738046 4 O py 141 3.713329 5 C pz
267 3.531886 9 H s 139 -3.481734 5 C px
Vector 87 Occ=0.000000D+00 E= 2.799809D-01
MO Center= -9.6D-01, -1.9D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.471675 6 Cl s 138 9.033044 5 C s
140 7.680303 5 C py 249 6.790049 8 Cl s
139 -6.589569 5 C px 212 -5.224734 7 Cl s
48 -4.559623 2 S px 14 -4.220986 1 O s
109 2.578253 4 O s 178 -2.404851 6 Cl pz
Vector 88 Occ=0.000000D+00 E= 2.985162D-01
MO Center= -1.3D+00, -4.4D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.295788 5 C s 175 -12.560003 6 Cl s
141 -6.336229 5 C pz 139 -3.835309 5 C px
14 -3.621839 1 O s 48 -2.814318 2 S px
51 -2.775436 2 S s 53 -2.515810 2 S py
50 -2.427641 2 S pz 177 2.435834 6 Cl py
Vector 89 Occ=0.000000D+00 E= 3.015079D-01
MO Center= -1.7D-01, -1.9D-01, 6.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.963323 5 C s 212 -9.363871 7 Cl s
249 -8.435256 8 Cl s 141 3.638233 5 C pz
80 3.194134 3 O s 139 3.112191 5 C px
50 -2.734426 2 S pz 175 -2.687587 6 Cl s
214 2.186594 7 Cl py 109 -2.101224 4 O s
Vector 90 Occ=0.000000D+00 E= 3.132620D-01
MO Center= -7.5D-01, -6.1D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.077008 5 C s 249 -10.627650 8 Cl s
175 -8.817934 6 Cl s 212 -8.141349 7 Cl s
51 -6.322020 2 S s 80 5.883723 3 O s
14 -3.833480 1 O s 109 -3.534411 4 O s
110 -3.042576 4 O px 139 2.584197 5 C px
Vector 91 Occ=0.000000D+00 E= 3.165495D-01
MO Center= -9.4D-01, -1.1D+00, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.784284 5 C s 212 -8.953422 7 Cl s
141 6.170674 5 C pz 80 -4.772688 3 O s
51 4.290873 2 S s 109 -4.264137 4 O s
249 -3.901816 8 Cl s 53 -2.184285 2 S py
267 2.129108 9 H s 214 1.996750 7 Cl py
Vector 92 Occ=0.000000D+00 E= 3.322823D-01
MO Center= -2.8D-01, -3.4D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.952731 5 C s 212 -14.396941 7 Cl s
175 -13.710688 6 Cl s 139 -12.690441 5 C px
80 -11.081496 3 O s 249 10.660365 8 Cl s
140 8.952015 5 C py 49 -5.426116 2 S py
109 -4.157357 4 O s 110 -3.783537 4 O px
Vector 93 Occ=0.000000D+00 E= 3.424357D-01
MO Center= 9.0D-01, 3.5D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.846310 5 C py 51 4.591313 2 S s
14 -4.262798 1 O s 139 -3.517331 5 C px
212 -3.035675 7 Cl s 249 2.534930 8 Cl s
233 2.463560 8 Cl s 141 2.233411 5 C pz
110 1.971994 4 O px 134 -1.842952 5 C s
Vector 94 Occ=0.000000D+00 E= 3.464398D-01
MO Center= 5.3D-01, 7.3D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.755854 7 Cl s 138 6.516729 5 C s
139 -4.306830 5 C px 80 -3.844092 3 O s
140 3.756868 5 C py 249 3.360756 8 Cl s
215 2.681570 7 Cl pz 159 -2.647740 6 Cl s
196 2.507068 7 Cl s 14 -2.125904 1 O s
Vector 95 Occ=0.000000D+00 E= 3.774712D-01
MO Center= -8.9D-01, -3.2D-01, 1.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.803144 5 C s 80 -2.775968 3 O s
141 -2.642385 5 C pz 212 2.303860 7 Cl s
110 -1.796526 4 O px 14 1.739210 1 O s
196 -1.701777 7 Cl s 140 -1.610352 5 C py
138 1.560191 5 C s 111 -1.434977 4 O py
Vector 96 Occ=0.000000D+00 E= 3.786744D-01
MO Center= 6.6D-01, -1.5D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.160363 5 C s 175 -10.232967 6 Cl s
109 -8.091149 4 O s 212 -6.648363 7 Cl s
14 5.913315 1 O s 139 -3.913153 5 C px
140 3.730864 5 C py 134 -2.875195 5 C s
50 2.838719 2 S pz 178 -2.465602 6 Cl pz
Vector 97 Occ=0.000000D+00 E= 3.939498D-01
MO Center= 2.7D-01, 7.4D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.640393 5 C s 175 -11.546890 6 Cl s
134 11.181024 5 C s 212 -10.357750 7 Cl s
109 -8.024946 4 O s 51 -5.323422 2 S s
249 -5.114578 8 Cl s 139 -3.588472 5 C px
159 -3.360311 6 Cl s 130 -2.994147 5 C s
Vector 98 Occ=0.000000D+00 E= 3.983378D-01
MO Center= 1.5D-01, -7.9D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.156177 5 C s 212 -9.214639 7 Cl s
175 -7.610466 6 Cl s 109 -6.674764 4 O s
139 -4.951932 5 C px 267 -4.778331 9 H s
80 3.983560 3 O s 140 3.786882 5 C py
110 3.087933 4 O px 83 -2.637178 3 O pz
Vector 99 Occ=0.000000D+00 E= 4.136294D-01
MO Center= 1.3D-01, 4.1D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.426498 5 C s 212 -7.027882 7 Cl s
139 -6.278737 5 C px 249 5.219121 8 Cl s
80 -4.615496 3 O s 141 3.400486 5 C pz
49 -2.601469 2 S py 140 2.463912 5 C py
109 -2.313837 4 O s 50 2.267993 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.165462D-01
MO Center= 4.5D-01, 4.7D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.266373 5 C s 80 -6.376913 3 O s
134 5.434402 5 C s 175 -4.620867 6 Cl s
212 -3.805696 7 Cl s 109 -3.074441 4 O s
51 -2.863817 2 S s 267 2.703095 9 H s
110 -2.394316 4 O px 35 2.357599 2 S s
Vector 101 Occ=0.000000D+00 E= 4.253889D-01
MO Center= 1.3D+00, 3.8D-01, -6.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.982411 5 C s 134 6.008065 5 C s
109 -5.015783 4 O s 212 -4.794485 7 Cl s
80 -3.597290 3 O s 175 -2.902980 6 Cl s
14 2.602353 1 O s 159 -2.514823 6 Cl s
51 -2.376176 2 S s 111 -2.275762 4 O py
Vector 102 Occ=0.000000D+00 E= 4.317134D-01
MO Center= 1.4D+00, 1.7D-01, -6.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.635366 3 O s 35 -1.870205 2 S s
196 -1.657684 7 Cl s 249 -1.644749 8 Cl s
248 -1.538808 8 Cl pz 139 1.474162 5 C px
173 -1.248926 6 Cl py 212 1.163489 7 Cl s
137 1.132198 5 C pz 105 1.107378 4 O s
Vector 103 Occ=0.000000D+00 E= 4.385155D-01
MO Center= 1.1D+00, 5.5D-01, -8.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.633897 8 Cl s 139 -2.746892 5 C px
80 -1.726783 3 O s 51 -1.609289 2 S s
110 -1.292427 4 O px 141 1.123097 5 C pz
212 -1.112609 7 Cl s 174 1.098764 6 Cl pz
176 1.082650 6 Cl px 173 1.017297 6 Cl py
Vector 104 Occ=0.000000D+00 E= 4.403664D-01
MO Center= 1.1D+00, 6.7D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.726727 8 Cl s 139 -3.213209 5 C px
138 -2.925237 5 C s 233 -1.984307 8 Cl s
51 -1.949558 2 S s 250 -1.528534 8 Cl px
110 -1.475503 4 O px 213 1.366618 7 Cl px
209 -1.244697 7 Cl px 134 -1.227376 5 C s
Vector 105 Occ=0.000000D+00 E= 4.477888D-01
MO Center= 1.0D+00, -7.4D-01, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.415905 5 C s 138 5.215732 5 C s
267 4.190031 9 H s 80 -3.579988 3 O s
110 -3.567778 4 O px 249 -3.041509 8 Cl s
111 -2.442415 4 O py 139 2.039287 5 C px
51 -1.861828 2 S s 83 1.862413 3 O pz
Vector 106 Occ=0.000000D+00 E= 4.508969D-01
MO Center= 7.7D-01, 1.0D+00, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.260376 7 Cl s 109 2.645554 4 O s
139 2.588911 5 C px 138 -2.397605 5 C s
14 -2.206587 1 O s 50 -1.934039 2 S pz
249 -1.391758 8 Cl s 48 -1.148875 2 S px
210 -1.138747 7 Cl py 267 1.119064 9 H s
Vector 107 Occ=0.000000D+00 E= 4.642048D-01
MO Center= 2.7D-01, 1.7D-01, 9.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.552794 5 C s 134 6.740124 5 C s
212 -6.485763 7 Cl s 14 6.287005 1 O s
109 -5.909971 4 O s 80 -3.584770 3 O s
249 -3.393375 8 Cl s 175 -3.373507 6 Cl s
50 3.250089 2 S pz 51 -3.082153 2 S s
Vector 108 Occ=0.000000D+00 E= 4.733597D-01
MO Center= 1.6D-01, -1.3D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.976605 5 C s 14 -4.267091 1 O s
80 -4.260697 3 O s 139 -4.078315 5 C px
249 3.297331 8 Cl s 35 3.145714 2 S s
267 3.090636 9 H s 212 -2.718102 7 Cl s
175 -2.694264 6 Cl s 48 -2.520710 2 S px
Vector 109 Occ=0.000000D+00 E= 4.766752D-01
MO Center= 5.8D-01, 7.7D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.732698 8 Cl s 14 -4.483843 1 O s
175 -4.159913 6 Cl s 109 4.084791 4 O s
134 -3.434251 5 C s 139 -2.949964 5 C px
212 -2.855765 7 Cl s 233 -2.578162 8 Cl s
111 2.535560 4 O py 51 2.432543 2 S s
Vector 110 Occ=0.000000D+00 E= 4.797800D-01
MO Center= 1.2D-01, 5.4D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.476939 1 O s 35 -3.834406 2 S s
51 -2.976849 2 S s 140 -2.622211 5 C py
109 -2.595381 4 O s 50 2.371293 2 S pz
175 2.064533 6 Cl s 159 1.845341 6 Cl s
48 1.726040 2 S px 80 1.529190 3 O s
Vector 111 Occ=0.000000D+00 E= 4.887316D-01
MO Center= 3.9D-01, 4.4D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.758143 5 C s 175 -6.079160 6 Cl s
212 -5.401107 7 Cl s 249 -5.403610 8 Cl s
35 -4.684843 2 S s 14 3.755933 1 O s
140 3.584275 5 C py 139 3.046486 5 C px
196 -2.827897 7 Cl s 51 -2.642728 2 S s
Vector 112 Occ=0.000000D+00 E= 4.989635D-01
MO Center= 2.0D-01, -2.8D-01, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.196902 7 Cl s 138 -4.487061 5 C s
140 -4.114673 5 C py 267 2.945639 9 H s
51 -2.652242 2 S s 249 -2.178844 8 Cl s
35 -2.096093 2 S s 80 1.904241 3 O s
141 -1.798918 5 C pz 82 1.746925 3 O py
Vector 113 Occ=0.000000D+00 E= 5.109875D-01
MO Center= 9.5D-02, 5.6D-01, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.130042 5 C s 175 -11.378429 6 Cl s
139 -9.551397 5 C px 51 -8.440103 2 S s
212 -7.872787 7 Cl s 140 5.975454 5 C py
109 -5.926186 4 O s 196 -4.924429 7 Cl s
159 -4.540451 6 Cl s 249 3.131010 8 Cl s
center of mass
--------------
x = 0.00885944 y = 0.06608873 z = -0.01255116
moments of inertia (a.u.)
------------------
1415.823172897730 -454.536024533751 114.445548888738
-454.536024533751 2559.687231793801 107.083241060697
114.445548888738 107.083241060697 2608.664008234446
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.792078 2.040111 2.040111 -4.872300
1 0 1 0 -0.525614 -1.445831 -1.445831 2.366048
1 0 0 1 0.395199 0.330414 0.330414 -0.265629
2 2 0 0 -51.406013 -494.604132 -494.604132 937.802251
2 1 1 0 2.853671 -117.379779 -117.379779 237.613229
2 1 0 1 -2.507182 28.390673 28.390673 -59.288527
2 0 2 0 -50.985286 -211.012533 -211.012533 371.039779
2 0 1 1 0.188708 28.151910 28.151910 -56.115112
2 0 0 2 -56.423458 -195.594980 -195.594980 334.766502
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.712760 -1.049801 -1.754224 0.001210 -0.000692 0.001961
2 S -3.507580 -0.786892 0.681043 -0.004953 -0.000778 0.000044
3 O -3.915639 -3.415139 2.176967 0.004202 0.002783 -0.000462
4 O -0.172876 -1.511799 0.188922 0.000431 -0.002734 0.000748
5 C 1.479199 0.384670 -0.162321 0.001278 -0.000674 -0.000291
6 Cl 0.871665 2.186317 -3.044017 -0.000327 0.001708 -0.002010
7 Cl 1.463739 2.654682 2.467135 -0.000122 0.002296 0.001698
8 Cl 4.575200 -1.012656 -0.370302 0.001773 -0.000750 -0.000061
9 H -4.696273 -4.619617 1.020426 -0.003492 -0.001159 -0.001628
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.11 |
----------------------------------------
| WALL | 0.00 | 4.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -2043.31432720 -3.0D-04 0.00371 0.00161 0.02920 0.07015 196.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44458 -0.00222
2 Stretch 2 3 1.61481 -0.00252
3 Stretch 2 4 1.82454 0.00296
4 Stretch 3 9 0.97543 0.00326
5 Stretch 4 5 1.34387 0.00371
6 Stretch 5 6 1.82694 0.00263
7 Stretch 5 7 1.83825 0.00279
8 Stretch 5 8 1.80084 0.00192
9 Bend 1 2 3 107.17742 -0.00089
10 Bend 1 2 4 106.22510 0.00031
11 Bend 2 3 9 108.17052 -0.00036
12 Bend 2 4 5 119.46669 0.00051
13 Bend 3 2 4 91.04397 -0.00017
14 Bend 4 5 6 112.99630 0.00026
15 Bend 4 5 7 112.35879 0.00034
16 Bend 4 5 8 107.07712 0.00005
17 Bend 6 5 7 106.85882 -0.00061
18 Bend 6 5 8 108.86605 -0.00006
19 Bend 7 5 8 108.57993 0.00001
20 Torsion 1 2 3 9 6.60902 -0.00100
21 Torsion 1 2 4 5 96.75227 0.00019
22 Torsion 2 4 5 6 -63.87083 -0.00006
23 Torsion 2 4 5 7 57.14201 -0.00041
24 Torsion 2 4 5 8 176.27126 -0.00017
25 Torsion 3 2 4 5 -155.01147 -0.00075
26 Torsion 4 2 3 9 -100.73680 -0.00117
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 15.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 105.7
Time prior to 1st pass: 105.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3138628974 -2.82D+03 4.74D-04 4.43D-03 106.7
d= 0,ls=0.0,diis 2 -2043.3145631506 -7.00D-04 6.13D-05 1.12D-04 107.7
d= 0,ls=0.0,diis 3 -2043.3145523115 1.08D-05 3.71D-05 2.43D-04 108.7
d= 0,ls=0.0,diis 4 -2043.3145756927 -2.34D-05 1.33D-05 1.20D-05 109.7
d= 0,ls=0.0,diis 5 -2043.3145765604 -8.68D-07 4.82D-06 5.16D-06 110.7
Total DFT energy = -2043.314576560442
One electron energy = -4371.165657628885
Coulomb energy = 1690.315204769835
Exchange-Corr. energy = -142.009204069926
Nuclear repulsion energy = 779.545080368533
Numeric. integr. density = 97.999995910473
Total iterative time = 5.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.096114D+00
MO Center= -1.9D+00, -4.1D-01, 3.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.525615 2 S py 41 0.470241 2 S pz
37 0.281500 2 S py 38 0.251906 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.177526D+00
MO Center= -1.9D+00, -1.0D+00, 2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.333167 2 S s 72 0.319108 3 O s
6 0.268190 1 O s 76 0.201738 3 O s
33 -0.186248 2 S s 101 0.177262 4 O s
10 0.172459 1 O s
Vector 26 Occ=2.000000D+00 E=-1.110921D+00
MO Center= -2.4D-01, -6.3D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.446223 4 O s 105 0.286037 4 O s
130 0.237096 5 C s 72 -0.193962 3 O s
Vector 27 Occ=2.000000D+00 E=-1.082248D+00
MO Center= -2.2D+00, -1.0D+00, 5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.393813 1 O s 72 -0.369647 3 O s
10 0.223518 1 O s 76 -0.218832 3 O s
138 0.158908 5 C s
Vector 28 Occ=2.000000D+00 E=-9.133159D-01
MO Center= 9.9D-01, 3.4D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.350619 8 Cl s 158 0.310326 6 Cl s
195 0.302150 7 Cl s 130 0.268357 5 C s
101 -0.200178 4 O s 231 -0.198053 8 Cl s
138 -0.177697 5 C s 157 -0.174167 6 Cl s
194 -0.170161 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.479968D-01
MO Center= 1.5D+00, 1.9D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550030 8 Cl s 195 -0.332793 7 Cl s
231 -0.302809 8 Cl s 158 -0.295712 6 Cl s
233 0.194922 8 Cl s 194 0.184892 7 Cl s
230 -0.167210 8 Cl s 157 0.164028 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.419863D-01
MO Center= 6.3D-01, 1.1D+00, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.508366 6 Cl s 195 -0.493671 7 Cl s
157 -0.282896 6 Cl s 194 0.275039 7 Cl s
159 0.196827 6 Cl s 196 -0.193227 7 Cl s
156 -0.156348 6 Cl s 193 0.152101 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.564264D-01
MO Center= -1.4D+00, -9.3D-01, 3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.479964 2 S s 33 -0.232608 2 S s
6 -0.211334 1 O s 74 0.165135 3 O py
232 0.163999 8 Cl s 10 -0.155822 1 O s
35 0.150835 2 S s
Vector 32 Occ=2.000000D+00 E=-6.471255D-01
MO Center= -3.4D-01, -5.4D-01, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.347018 5 C s 232 -0.207212 8 Cl s
138 -0.195100 5 C s 74 0.167181 3 O py
195 -0.163340 7 Cl s 102 0.160168 4 O px
158 -0.151221 6 Cl s
Vector 33 Occ=2.000000D+00 E=-5.843671D-01
MO Center= -1.1D+00, -4.5D-01, 7.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -0.222361 2 S s 10 0.203460 1 O s
130 -0.198529 5 C s 74 0.185756 3 O py
6 0.164167 1 O s 158 0.151488 6 Cl s
Vector 34 Occ=2.000000D+00 E=-5.550301D-01
MO Center= -8.2D-01, -1.9D-01, -9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.419579 5 C s 10 -0.223609 1 O s
130 -0.196882 5 C s 45 -0.193135 2 S px
34 0.186204 2 S s 6 -0.169427 1 O s
9 0.156324 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.357599D-01
MO Center= -9.7D-01, -7.8D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.234692 2 S py 75 0.197070 3 O pz
76 0.173725 3 O s
Vector 36 Occ=2.000000D+00 E=-5.127495D-01
MO Center= 4.3D-01, 3.1D-01, -9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.231046 5 C pz 104 0.198314 4 O pz
108 0.174535 4 O pz 207 -0.169645 7 Cl py
170 0.160126 6 Cl py
Vector 37 Occ=2.000000D+00 E=-5.036890D-01
MO Center= -2.6D-01, -6.6D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.277285 5 C s 243 -0.205854 8 Cl px
131 0.177497 5 C px 46 0.174877 2 S py
75 0.175551 3 O pz 233 -0.162355 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.599458D-01
MO Center= -1.8D+00, -6.7D-01, -5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.244149 1 O px 11 0.201765 1 O px
47 -0.197286 2 S pz 73 0.184660 3 O px
3 0.165639 1 O px 77 0.162605 3 O px
Vector 39 Occ=2.000000D+00 E=-4.470843D-01
MO Center= -6.9D-01, -4.1D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205520 1 O pz 45 -0.171018 2 S px
105 0.171275 4 O s 243 0.171372 8 Cl px
13 0.159222 1 O pz 208 -0.158469 7 Cl pz
75 0.157068 3 O pz
Vector 40 Occ=2.000000D+00 E=-4.136634D-01
MO Center= -1.5D+00, -1.1D+00, 5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.305332 3 O px 77 0.284796 3 O px
69 0.209383 3 O px
Vector 41 Occ=2.000000D+00 E=-3.912828D-01
MO Center= -8.3D-01, -3.5D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199910 1 O py 12 0.188498 1 O py
169 -0.162103 6 Cl px
Vector 42 Occ=2.000000D+00 E=-3.726112D-01
MO Center= 4.1D-01, 4.2D-02, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.290181 7 Cl px 244 0.210653 8 Cl py
197 -0.182645 7 Cl px 209 0.180411 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.615596D-01
MO Center= 1.5D-01, -1.3D-01, -5.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.274459 6 Cl px 245 -0.214965 8 Cl pz
138 -0.196503 5 C s 244 0.173360 8 Cl py
160 -0.172135 6 Cl px 8 0.168948 1 O py
172 0.164051 6 Cl px 12 0.160670 1 O py
243 0.151078 8 Cl px
Vector 44 Occ=2.000000D+00 E=-3.570532D-01
MO Center= 4.7D-01, 9.7D-01, -5.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.341916 7 Cl py 170 0.336421 6 Cl py
198 -0.212941 7 Cl py 161 -0.209747 6 Cl py
210 0.208850 7 Cl py 173 0.203711 6 Cl py
204 0.160484 7 Cl py 167 0.157973 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.468821D-01
MO Center= 7.1D-01, 1.5D-01, -7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.272039 8 Cl pz 171 0.254107 6 Cl pz
104 0.228614 4 O pz 108 0.228503 4 O pz
208 0.215296 7 Cl pz 248 0.181404 8 Cl pz
236 -0.168483 8 Cl pz 162 -0.162714 6 Cl pz
100 0.157925 4 O pz
Vector 46 Occ=2.000000D+00 E=-3.319653D-01
MO Center= -3.5D-01, 1.2D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.256706 6 Cl px 35 0.227229 2 S s
206 0.227937 7 Cl px 34 0.180212 2 S s
172 0.172383 6 Cl px 8 -0.166260 1 O py
12 -0.163243 1 O py 244 -0.160876 8 Cl py
160 -0.158146 6 Cl px 209 0.151893 7 Cl px
Vector 47 Occ=2.000000D+00 E=-3.253979D-01
MO Center= 1.1D+00, -5.4D-02, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.372870 8 Cl py 206 -0.266146 7 Cl px
247 0.248765 8 Cl py 235 -0.228853 8 Cl py
209 -0.185407 7 Cl px 138 -0.180078 5 C s
243 0.179627 8 Cl px 241 0.174057 8 Cl py
197 0.163924 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.207762D-01
MO Center= 6.5D-01, 6.6D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316659 6 Cl px 170 0.225080 6 Cl py
172 0.215171 6 Cl px 245 0.203874 8 Cl pz
160 -0.194329 6 Cl px 208 0.180869 7 Cl pz
207 -0.165771 7 Cl py 206 -0.159272 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.133358D-01
MO Center= 1.1D+00, 7.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.315068 8 Cl pz 170 -0.258620 6 Cl py
207 0.225061 7 Cl py 248 0.217056 8 Cl pz
171 -0.206154 6 Cl pz 206 -0.203481 7 Cl px
208 -0.197026 7 Cl pz 236 -0.191802 8 Cl pz
173 -0.175496 6 Cl py 169 0.167560 6 Cl px
Vector 50 Occ=0.000000D+00 E=-8.732656D-02
MO Center= -1.4D+00, -2.9D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.869839 5 C s 48 -0.749774 2 S px
45 -0.515263 2 S px 212 -0.503195 7 Cl s
175 -0.445642 6 Cl s 109 0.372251 4 O s
80 -0.329661 3 O s 140 0.326134 5 C py
42 -0.252317 2 S px 105 0.220130 4 O s
Vector 51 Occ=0.000000D+00 E=-6.649106D-02
MO Center= 1.1D+00, 4.3D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.026870 5 C s 249 -1.606082 8 Cl s
175 -1.327084 6 Cl s 212 -1.297829 7 Cl s
134 0.700353 5 C s 139 0.651133 5 C px
130 0.492426 5 C s 250 0.461410 8 Cl px
140 0.458571 5 C py 178 -0.389991 6 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.392712D-02
MO Center= -1.5D+00, -7.1D-01, 5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.905931 3 O s 212 -0.761148 7 Cl s
138 0.748755 5 C s 14 -0.718388 1 O s
50 -0.711822 2 S pz 268 -0.582824 9 H s
49 0.529285 2 S py 51 0.497566 2 S s
267 -0.484257 9 H s 140 0.430145 5 C py
Vector 53 Occ=0.000000D+00 E=-2.120567D-02
MO Center= -1.3D+00, -9.4D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.904216 9 H s 175 0.891569 6 Cl s
141 0.573179 5 C pz 14 -0.495930 1 O s
50 -0.438593 2 S pz 249 -0.395740 8 Cl s
137 0.386848 5 C pz 267 0.327677 9 H s
140 -0.321168 5 C py 35 0.317754 2 S s
Vector 54 Occ=0.000000D+00 E=-1.461144D-02
MO Center= 7.3D-02, -4.5D-01, -2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.321956 6 Cl s 249 -1.218775 8 Cl s
138 -1.009252 5 C s 139 0.878480 5 C px
268 -0.680009 9 H s 140 -0.659654 5 C py
109 0.548896 4 O s 178 0.530431 6 Cl pz
212 0.518429 7 Cl s 250 0.452436 8 Cl px
Vector 55 Occ=0.000000D+00 E= 1.397915D-03
MO Center= -5.9D-01, 3.4D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.741260 8 Cl s 212 1.685841 7 Cl s
139 1.077934 5 C px 140 -0.972331 5 C py
14 -0.825475 1 O s 141 -0.716871 5 C pz
50 -0.695534 2 S pz 250 0.636799 8 Cl px
80 0.597972 3 O s 215 -0.565174 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.526089D-02
MO Center= 5.6D-02, 8.3D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.136618 8 Cl s 139 -2.559348 5 C px
51 -2.107216 2 S s 140 1.419766 5 C py
175 -1.320670 6 Cl s 250 -1.086861 8 Cl px
138 -1.061135 5 C s 134 0.921433 5 C s
212 -0.603684 7 Cl s 53 -0.571889 2 S py
Vector 57 Occ=0.000000D+00 E= 2.948873D-02
MO Center= -2.7D-01, -3.1D-01, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.105431 5 C s 212 -1.705152 7 Cl s
139 -1.475078 5 C px 52 -1.413214 2 S px
249 1.224537 8 Cl s 140 1.171251 5 C py
51 -1.134467 2 S s 175 -1.079288 6 Cl s
54 0.811315 2 S pz 250 -0.815194 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.068849D-02
MO Center= -1.3D+00, -5.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.663148 5 C s 139 -1.864229 5 C px
35 1.529853 2 S s 249 1.502641 8 Cl s
175 -1.316279 6 Cl s 212 -1.131268 7 Cl s
109 -1.042234 4 O s 49 -1.036925 2 S py
268 -0.914722 9 H s 52 -0.874032 2 S px
Vector 59 Occ=0.000000D+00 E= 4.977431D-02
MO Center= 2.7D-01, 1.5D-01, 6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.685776 6 Cl s 212 -1.045041 7 Cl s
178 1.015275 6 Cl pz 54 0.995386 2 S pz
267 -0.816131 9 H s 51 -0.774933 2 S s
141 0.772390 5 C pz 80 0.754874 3 O s
177 -0.731575 6 Cl py 50 -0.644100 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.855366D-02
MO Center= 3.6D-01, 5.1D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.757676 7 Cl s 51 2.514399 2 S s
139 1.946859 5 C px 249 -1.909779 8 Cl s
138 -1.728356 5 C s 214 -1.329031 7 Cl py
215 -1.112957 7 Cl pz 268 -1.084961 9 H s
141 -0.966290 5 C pz 48 0.799487 2 S px
Vector 61 Occ=0.000000D+00 E= 6.283544D-02
MO Center= 6.2D-01, -3.7D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.594097 5 C s 51 -5.858011 2 S s
139 -4.237496 5 C px 175 -3.071112 6 Cl s
212 -2.884105 7 Cl s 52 -2.328444 2 S px
14 1.877880 1 O s 249 0.979196 8 Cl s
250 0.981535 8 Cl px 178 -0.970206 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 7.010911D-02
MO Center= -1.3D+00, -8.9D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.174306 2 S s 138 -2.232592 5 C s
268 -1.778023 9 H s 54 -1.524292 2 S pz
53 -1.318190 2 S py 139 1.000429 5 C px
175 0.995843 6 Cl s 212 0.959684 7 Cl s
80 -0.871053 3 O s 267 0.871810 9 H s
Vector 63 Occ=0.000000D+00 E= 8.069508D-02
MO Center= -5.5D-01, 2.7D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.390362 5 C py 51 2.588848 2 S s
53 -2.458419 2 S py 249 2.369468 8 Cl s
212 -2.318465 7 Cl s 175 -1.844062 6 Cl s
138 1.768252 5 C s 139 -1.715875 5 C px
268 -1.493833 9 H s 178 -1.206992 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.906801D-02
MO Center= -5.2D-01, -1.7D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.525333 5 C s 51 -4.352857 2 S s
212 -3.940007 7 Cl s 175 -3.235433 6 Cl s
140 3.184438 5 C py 268 2.054297 9 H s
215 1.709436 7 Cl pz 53 1.637102 2 S py
178 -1.486395 6 Cl pz 249 -1.057265 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.498574D-02
MO Center= 3.8D-01, 1.4D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.880939 5 C s 175 -4.139704 6 Cl s
141 -2.478219 5 C pz 51 -2.326897 2 S s
139 -1.463425 5 C px 52 -1.071883 2 S px
267 -0.892010 9 H s 178 -0.827370 6 Cl pz
214 0.788079 7 Cl py 54 0.714646 2 S pz
Vector 66 Occ=0.000000D+00 E= 9.770999D-02
MO Center= 3.9D-01, 4.6D-04, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.871225 5 C s 212 -4.407659 7 Cl s
51 -3.156376 2 S s 249 -2.446460 8 Cl s
52 -2.173501 2 S px 141 1.824069 5 C pz
140 1.388491 5 C py 251 -1.341970 8 Cl py
14 1.206124 1 O s 134 -1.114508 5 C s
Vector 67 Occ=0.000000D+00 E= 1.062050D-01
MO Center= 9.7D-01, 4.2D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.185556 5 C pz 212 -4.389822 7 Cl s
175 3.702450 6 Cl s 51 -1.961302 2 S s
138 1.772771 5 C s 215 1.547661 7 Cl pz
252 -1.490359 8 Cl pz 54 -1.124487 2 S pz
214 1.088952 7 Cl py 213 -1.046822 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.120071D-01
MO Center= 1.1D+00, 5.1D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.665171 5 C s 249 -9.612158 8 Cl s
139 8.161555 5 C px 212 -7.226904 7 Cl s
175 -6.225829 6 Cl s 51 5.970744 2 S s
140 4.822963 5 C py 251 -2.358567 8 Cl py
250 2.203077 8 Cl px 134 -2.090161 5 C s
Vector 69 Occ=0.000000D+00 E= 1.157922D-01
MO Center= 2.6D-01, -1.6D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.745557 5 C s 175 -6.972920 6 Cl s
139 -4.269320 5 C px 141 -4.146834 5 C pz
51 -2.661897 2 S s 249 2.572835 8 Cl s
140 2.014737 5 C py 178 -2.020496 6 Cl pz
267 1.447444 9 H s 177 1.407488 6 Cl py
Vector 70 Occ=0.000000D+00 E= 1.224464D-01
MO Center= 7.5D-01, 2.9D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.299224 5 C s 249 -5.618265 8 Cl s
175 -4.305389 6 Cl s 139 3.891209 5 C px
141 -2.856849 5 C pz 252 1.904701 8 Cl pz
213 -1.801254 7 Cl px 51 1.382034 2 S s
178 -1.329168 6 Cl pz 250 1.303817 8 Cl px
Vector 71 Occ=0.000000D+00 E= 1.259444D-01
MO Center= 6.2D-01, 1.0D+00, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 7.285517 6 Cl s 141 6.134382 5 C pz
138 -4.227521 5 C s 177 -2.494040 6 Cl py
214 2.075603 7 Cl py 140 -1.818950 5 C py
212 -1.783979 7 Cl s 215 -1.168468 7 Cl pz
51 -0.974862 2 S s 53 -0.894480 2 S py
Vector 72 Occ=0.000000D+00 E= 1.270727D-01
MO Center= 3.6D-01, -4.3D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.307095 5 C s 249 -7.483898 8 Cl s
175 -3.466125 6 Cl s 250 2.712214 8 Cl px
139 2.525727 5 C px 212 -2.007789 7 Cl s
177 1.680043 6 Cl py 140 -1.649608 5 C py
267 -1.359739 9 H s 233 1.094465 8 Cl s
Vector 73 Occ=0.000000D+00 E= 1.300796D-01
MO Center= 4.0D-01, 1.2D+00, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.192046 5 C s 212 -12.889570 7 Cl s
175 -8.319695 6 Cl s 140 6.193629 5 C py
51 3.464476 2 S s 178 -3.208684 6 Cl pz
141 2.975179 5 C pz 214 2.591099 7 Cl py
215 2.416724 7 Cl pz 109 -2.215899 4 O s
Vector 74 Occ=0.000000D+00 E= 1.514482D-01
MO Center= 6.7D-01, 3.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.055239 5 C s 212 -7.581527 7 Cl s
175 -4.905472 6 Cl s 249 -4.867961 8 Cl s
139 3.358453 5 C px 51 -2.439346 2 S s
214 2.095724 7 Cl py 215 1.964657 7 Cl pz
109 -1.886529 4 O s 233 -1.706362 8 Cl s
Vector 75 Occ=0.000000D+00 E= 1.616106D-01
MO Center= 2.3D-01, 3.9D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.516564 5 C s 212 -8.191438 7 Cl s
139 -2.768991 5 C px 215 2.670953 7 Cl pz
159 -2.408346 6 Cl s 109 -2.355406 4 O s
196 1.770107 7 Cl s 214 1.643137 7 Cl py
49 -1.490085 2 S py 178 1.409779 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.766476D-01
MO Center= 3.3D-01, -3.4D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.507811 5 C s 249 -22.793457 8 Cl s
139 8.794252 5 C px 250 6.181455 8 Cl px
51 -5.010454 2 S s 140 -4.172467 5 C py
175 -2.819006 6 Cl s 14 2.778272 1 O s
233 2.594282 8 Cl s 251 -2.334655 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.863838D-01
MO Center= -1.1D+00, -1.7D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.681662 5 C s 175 -18.437745 6 Cl s
212 -12.491862 7 Cl s 140 9.985138 5 C py
139 -8.596633 5 C px 109 -5.095372 4 O s
178 -4.649820 6 Cl pz 249 3.531193 8 Cl s
51 -3.449856 2 S s 215 2.958526 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.900740D-01
MO Center= -1.1D+00, -6.7D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.095498 5 C s 212 -11.024923 7 Cl s
249 -5.956136 8 Cl s 139 5.353478 5 C px
35 -4.234440 2 S s 140 4.118366 5 C py
141 3.639391 5 C pz 215 2.440158 7 Cl pz
14 2.332505 1 O s 80 1.887774 3 O s
Vector 79 Occ=0.000000D+00 E= 2.099717D-01
MO Center= -5.6D-01, -3.6D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.349488 5 C s 249 -12.401701 8 Cl s
139 9.535387 5 C px 175 -6.461185 6 Cl s
141 -3.518653 5 C pz 109 2.658876 4 O s
250 1.980627 8 Cl px 251 -1.814406 8 Cl py
213 -1.771851 7 Cl px 105 -1.387882 4 O s
Vector 80 Occ=0.000000D+00 E= 2.224912D-01
MO Center= -1.3D+00, -9.2D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.845044 5 C s 175 -8.229329 6 Cl s
139 -4.373516 5 C px 51 -3.236959 2 S s
212 -3.142625 7 Cl s 35 -2.333026 2 S s
53 2.281956 2 S py 267 2.188375 9 H s
80 -2.060608 3 O s 178 -1.913734 6 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.307090D-01
MO Center= -1.8D+00, -7.3D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.744458 5 C s 212 -4.429412 7 Cl s
139 -3.197111 5 C px 141 2.842470 5 C pz
109 -2.644075 4 O s 134 1.851111 5 C s
14 -1.831272 1 O s 51 -1.581561 2 S s
175 -1.439192 6 Cl s 35 1.392056 2 S s
Vector 82 Occ=0.000000D+00 E= 2.346053D-01
MO Center= -1.3D+00, -4.0D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.813718 5 C s 175 -20.074150 6 Cl s
212 -16.028356 7 Cl s 140 10.594819 5 C py
139 -9.743192 5 C px 51 -6.342307 2 S s
109 -4.907301 4 O s 178 -4.777055 6 Cl pz
35 3.747215 2 S s 215 3.411368 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.472351D-01
MO Center= -1.4D+00, -2.0D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.778670 5 C s 249 -9.741880 8 Cl s
175 -6.777161 6 Cl s 212 -6.414667 7 Cl s
139 5.445888 5 C px 109 -4.715092 4 O s
140 3.620141 5 C py 51 2.919422 2 S s
134 2.206343 5 C s 14 -2.068316 1 O s
Vector 84 Occ=0.000000D+00 E= 2.531506D-01
MO Center= -1.5D+00, -8.1D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.694648 5 C s 212 -9.812239 7 Cl s
51 -6.054998 2 S s 175 -5.516918 6 Cl s
140 5.205491 5 C py 109 3.625850 4 O s
139 -3.628352 5 C px 48 -3.282080 2 S px
249 2.872933 8 Cl s 50 2.514022 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.630369D-01
MO Center= -1.5D+00, -4.8D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.748309 5 C s 249 -11.745777 8 Cl s
212 -6.694452 7 Cl s 139 4.381831 5 C px
80 3.732168 3 O s 250 2.965409 8 Cl px
134 -2.199928 5 C s 53 2.049894 2 S py
267 -1.959486 9 H s 52 1.761964 2 S px
Vector 86 Occ=0.000000D+00 E= 2.765336D-01
MO Center= -1.5D+00, -7.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.671054 5 C s 51 -12.033519 2 S s
212 -7.251720 7 Cl s 14 4.576197 1 O s
109 -4.360948 4 O s 139 -4.221094 5 C px
134 4.100633 5 C s 111 -3.904324 4 O py
267 3.838906 9 H s 141 3.490461 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.797835D-01
MO Center= -1.0D+00, -1.8D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 9.862810 6 Cl s 140 -7.921672 5 C py
138 -7.858176 5 C s 249 -6.767725 8 Cl s
139 5.931921 5 C px 14 5.249610 1 O s
212 4.914354 7 Cl s 48 4.721037 2 S px
109 -2.963493 4 O s 178 2.423262 6 Cl pz
Vector 88 Occ=0.000000D+00 E= 2.987054D-01
MO Center= -1.2D+00, -5.4D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.672440 5 C s 175 -12.190626 6 Cl s
141 -6.817783 5 C pz 139 -4.234143 5 C px
14 -3.191624 1 O s 51 -2.731664 2 S s
177 2.428176 6 Cl py 48 -2.413148 2 S px
112 2.405984 4 O pz 53 -2.382766 2 S py
Vector 89 Occ=0.000000D+00 E= 3.015987D-01
MO Center= -2.6D-01, -6.7D-02, 5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.301980 5 C s 212 -9.559517 7 Cl s
249 -8.494529 8 Cl s 175 -5.486569 6 Cl s
50 -3.221586 2 S pz 80 2.974520 3 O s
14 -2.589066 1 O s 109 -2.592784 4 O s
51 -2.465020 2 S s 141 2.296766 5 C pz
Vector 90 Occ=0.000000D+00 E= 3.126460D-01
MO Center= -7.3D-01, -5.4D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.190786 5 C s 249 -10.685694 8 Cl s
212 -9.001129 7 Cl s 175 -8.952826 6 Cl s
51 -5.992171 2 S s 80 5.343505 3 O s
14 -3.903146 1 O s 109 -3.905109 4 O s
110 -3.241251 4 O px 139 2.596987 5 C px
Vector 91 Occ=0.000000D+00 E= 3.157835D-01
MO Center= -9.3D-01, -1.1D+00, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.451897 5 C s 212 -8.593940 7 Cl s
141 6.119229 5 C pz 80 -5.068271 3 O s
51 4.681364 2 S s 109 -4.133094 4 O s
249 -3.717377 8 Cl s 53 -2.232619 2 S py
267 2.035455 9 H s 50 1.971414 2 S pz
Vector 92 Occ=0.000000D+00 E= 3.318737D-01
MO Center= -3.5D-01, -4.0D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.818848 5 C s 212 -14.088657 7 Cl s
175 -13.058924 6 Cl s 139 -12.343199 5 C px
80 -11.426603 3 O s 249 10.590215 8 Cl s
140 8.674374 5 C py 49 -5.384547 2 S py
110 -3.915007 4 O px 109 -3.882725 4 O s
Vector 93 Occ=0.000000D+00 E= 3.424897D-01
MO Center= 8.8D-01, 3.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.833137 5 C py 51 4.730551 2 S s
14 -4.390524 1 O s 139 -3.589177 5 C px
212 -2.992835 7 Cl s 249 2.757262 8 Cl s
233 2.444434 8 Cl s 141 2.386311 5 C pz
110 1.897305 4 O px 134 -1.846282 5 C s
Vector 94 Occ=0.000000D+00 E= 3.462872D-01
MO Center= 5.6D-01, 7.3D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.149550 7 Cl s 138 -5.229811 5 C s
139 3.725011 5 C px 80 3.675878 3 O s
140 -3.377752 5 C py 249 -2.917297 8 Cl s
159 2.686050 6 Cl s 215 -2.553610 7 Cl pz
196 -2.501152 7 Cl s 14 2.055608 1 O s
Vector 95 Occ=0.000000D+00 E= 3.768882D-01
MO Center= -8.3D-01, -3.1D-01, -3.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.018244 5 C s 212 3.089823 7 Cl s
80 -2.910930 3 O s 141 -2.820382 5 C pz
110 -2.103002 4 O px 140 -1.983119 5 C py
14 1.693835 1 O s 249 -1.666962 8 Cl s
196 -1.619100 7 Cl s 111 -1.539461 4 O py
Vector 96 Occ=0.000000D+00 E= 3.793630D-01
MO Center= 6.9D-01, -1.4D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.479338 5 C s 175 -10.116450 6 Cl s
109 -7.862819 4 O s 212 -6.304296 7 Cl s
14 5.816760 1 O s 139 -3.960184 5 C px
140 3.795934 5 C py 50 2.833453 2 S pz
51 -2.575854 2 S s 134 -2.471791 5 C s
Vector 97 Occ=0.000000D+00 E= 3.935681D-01
MO Center= 1.4D-01, 8.3D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.449024 5 C s 134 11.345622 5 C s
175 -9.660534 6 Cl s 212 -8.268696 7 Cl s
109 -6.568067 4 O s 51 -5.838291 2 S s
249 -5.178936 8 Cl s 159 -3.305150 6 Cl s
130 -3.012532 5 C s 174 -2.483469 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.976032D-01
MO Center= 6.5D-02, -2.1D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.775697 5 C s 212 -11.678542 7 Cl s
175 -10.514214 6 Cl s 109 -8.744546 4 O s
139 -6.837393 5 C px 140 4.956961 5 C py
267 -4.860093 9 H s 80 3.115767 3 O s
110 2.758604 4 O px 49 -2.619562 2 S py
Vector 99 Occ=0.000000D+00 E= 4.134991D-01
MO Center= 1.8D-01, 3.4D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.749016 7 Cl s 139 5.534619 5 C px
249 -5.280461 8 Cl s 138 -3.973064 5 C s
141 -3.511451 5 C pz 80 3.319569 3 O s
134 2.276352 5 C s 49 2.113012 2 S py
140 -1.940677 5 C py 50 -1.924256 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.157410D-01
MO Center= 4.1D-01, 5.6D-01, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.750589 5 C s 80 -6.810139 3 O s
212 -4.947389 7 Cl s 134 4.881003 5 C s
175 -4.467662 6 Cl s 109 -3.262317 4 O s
139 -3.203812 5 C px 51 -2.649874 2 S s
267 2.605739 9 H s 110 -2.361923 4 O px
Vector 101 Occ=0.000000D+00 E= 4.262298D-01
MO Center= 1.3D+00, 3.5D-01, -5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.914741 5 C s 134 5.795862 5 C s
212 -4.852583 7 Cl s 109 -4.817788 4 O s
80 -3.695618 3 O s 175 -2.729933 6 Cl s
14 2.677115 1 O s 159 -2.543716 6 Cl s
51 -2.456627 2 S s 111 -2.223798 4 O py
Vector 102 Occ=0.000000D+00 E= 4.317417D-01
MO Center= 1.5D+00, 1.8D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.383625 3 O s 196 -1.748100 7 Cl s
249 -1.728929 8 Cl s 35 -1.709065 2 S s
248 -1.524882 8 Cl pz 139 1.446650 5 C px
173 -1.230711 6 Cl py 137 1.177715 5 C pz
105 1.139137 4 O s 135 1.047135 5 C px
Vector 103 Occ=0.000000D+00 E= 4.386964D-01
MO Center= 1.1D+00, 5.5D-01, -8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.714624 8 Cl s 139 -2.690327 5 C px
51 -1.628527 2 S s 80 -1.526099 3 O s
138 -1.315645 5 C s 110 -1.189012 4 O px
141 1.160150 5 C pz 174 1.128753 6 Cl pz
176 1.079181 6 Cl px 177 -1.013834 6 Cl py
Vector 104 Occ=0.000000D+00 E= 4.403443D-01
MO Center= 1.1D+00, 6.5D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.929401 8 Cl s 138 -3.621544 5 C s
139 -3.239997 5 C px 233 -1.950471 8 Cl s
134 -1.868226 5 C s 51 -1.827812 2 S s
250 -1.497713 8 Cl px 213 1.347546 7 Cl px
209 -1.248594 7 Cl px 110 -1.209690 4 O px
Vector 105 Occ=0.000000D+00 E= 4.475255D-01
MO Center= 9.1D-01, -6.1D-01, 5.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.229108 5 C s 138 4.388629 5 C s
267 4.143160 9 H s 110 -3.777077 4 O px
249 -3.418929 8 Cl s 80 -2.849124 3 O s
139 2.736992 5 C px 111 -2.241261 4 O py
51 -2.199289 2 S s 49 1.894959 2 S py
Vector 106 Occ=0.000000D+00 E= 4.505412D-01
MO Center= 8.1D-01, 9.6D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.962560 5 C s 212 -3.470108 7 Cl s
109 -2.447492 4 O s 14 2.372876 1 O s
50 1.884848 2 S pz 139 -1.822986 5 C px
35 -1.689610 2 S s 134 1.526030 5 C s
80 -1.474948 3 O s 215 1.143889 7 Cl pz
Vector 107 Occ=0.000000D+00 E= 4.649302D-01
MO Center= 3.2D-01, 2.4D-01, -4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.533951 5 C s 134 6.610589 5 C s
14 6.303116 1 O s 212 -6.099310 7 Cl s
109 -5.725687 4 O s 249 -3.383037 8 Cl s
80 -3.343920 3 O s 50 3.221271 2 S pz
175 -3.065467 6 Cl s 35 -2.959336 2 S s
Vector 108 Occ=0.000000D+00 E= 4.744489D-01
MO Center= 5.8D-02, -2.7D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.403505 5 C s 80 -4.807753 3 O s
14 -4.371316 1 O s 139 -4.370095 5 C px
249 3.846615 8 Cl s 267 3.564852 9 H s
212 -3.365266 7 Cl s 35 2.904215 2 S s
175 -2.893918 6 Cl s 48 -2.654156 2 S px
Vector 109 Occ=0.000000D+00 E= 4.774332D-01
MO Center= 6.4D-01, 2.4D-01, -2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.647602 8 Cl s 14 -3.875026 1 O s
175 -3.646319 6 Cl s 109 3.583329 4 O s
134 -3.200425 5 C s 139 -2.944547 5 C px
35 -2.642889 2 S s 138 -2.618318 5 C s
212 -2.597793 7 Cl s 111 2.473190 4 O py
Vector 110 Occ=0.000000D+00 E= 4.799420D-01
MO Center= 1.5D-01, 5.0D-01, -6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.893927 1 O s 35 -3.695504 2 S s
51 -3.255258 2 S s 109 -2.863992 4 O s
140 -2.624949 5 C py 50 2.553391 2 S pz
249 -2.251092 8 Cl s 175 2.044618 6 Cl s
48 1.796080 2 S px 159 1.668118 6 Cl s
Vector 111 Occ=0.000000D+00 E= 4.898521D-01
MO Center= 4.2D-01, 4.3D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.451027 5 C s 175 -6.557249 6 Cl s
212 -5.550988 7 Cl s 249 -4.759720 8 Cl s
35 -4.692101 2 S s 140 3.915812 5 C py
14 3.223240 1 O s 139 2.878613 5 C px
196 -2.754340 7 Cl s 51 -2.138282 2 S s
Vector 112 Occ=0.000000D+00 E= 4.995457D-01
MO Center= 2.8D-01, -2.3D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.373936 7 Cl s 138 -5.202741 5 C s
140 -4.261514 5 C py 267 2.743128 9 H s
51 -2.480933 2 S s 249 -2.303911 8 Cl s
80 2.253475 3 O s 35 -2.172273 2 S s
82 1.785228 3 O py 49 1.723762 2 S py
Vector 113 Occ=0.000000D+00 E= 5.119387D-01
MO Center= 4.0D-02, 5.2D-01, -3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.627926 5 C s 175 -11.526003 6 Cl s
139 -9.619337 5 C px 51 -8.870182 2 S s
212 -7.934497 7 Cl s 109 -5.963132 4 O s
140 5.978211 5 C py 196 -5.033833 7 Cl s
159 -4.496985 6 Cl s 249 3.091514 8 Cl s
center of mass
--------------
x = 0.00205349 y = 0.06562285 z = -0.01401689
moments of inertia (a.u.)
------------------
1408.135747059034 -450.718430318460 111.312328827825
-450.718430318460 2562.273058421426 104.703841916385
111.312328827825 104.703841916385 2603.335082876145
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.786776 2.361530 2.361530 -5.509836
1 0 1 0 -0.546941 -1.436833 -1.436833 2.326726
1 0 0 1 0.399568 0.405224 0.405224 -0.410880
2 2 0 0 -51.585161 -495.189156 -495.189156 938.793151
2 1 1 0 2.794307 -116.392339 -116.392339 235.578986
2 1 0 1 -2.520709 27.609360 27.609360 -57.739429
2 0 2 0 -50.807725 -209.015242 -209.015242 367.222760
2 0 1 1 0.100720 27.543745 27.543745 -54.986770
2 0 0 2 -56.480851 -195.675897 -195.675897 334.870944
Line search:
step= 1.00 grad=-2.9D-04 hess= 3.7D-05 energy= -2043.314577 mode=downhill
new step= 3.85 predicted energy= -2043.314879
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.49168378 -0.58461137 -0.98809273
2 S 16.0000 -1.88381431 -0.39476969 0.31058130
3 O 8.0000 -2.12214326 -1.71864759 1.17625662
4 O 8.0000 -0.10468387 -0.79703102 0.07800663
5 C 6.0000 0.77414263 0.18783701 -0.08161103
6 Cl 17.0000 0.44500234 1.18441657 -1.56544199
7 Cl 17.0000 0.78127178 1.34170517 1.33776572
8 Cl 17.0000 2.40293815 -0.55183741 -0.22568292
9 H 1.0000 -2.36006375 -2.46138698 0.59515116
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 781.4634826832
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-7.3845121535 2.0972818824 -0.9504498451
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 15.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 110.9
Time prior to 1st pass: 110.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3090794535 -2.82D+03 1.22D-03 3.61D-02 111.9
d= 0,ls=0.0,diis 2 -2043.3147605813 -5.68D-03 1.85D-04 7.81D-04 112.9
d= 0,ls=0.0,diis 3 -2043.3146857754 7.48D-05 1.12D-04 1.59D-03 114.0
d= 0,ls=0.0,diis 4 -2043.3148551487 -1.69D-04 3.62D-05 1.06D-04 115.0
d= 0,ls=0.0,diis 5 -2043.3148646504 -9.50D-06 1.23D-05 2.80D-05 116.0
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3148670593 -2.41D-06 4.51D-06 1.98D-06 117.0
d= 0,ls=0.0,diis 7 -2043.3148672035 -1.44D-07 4.74D-06 4.09D-07 118.0
Total DFT energy = -2043.314867203485
One electron energy = -4375.003125844491
Coulomb energy = 1692.249024681735
Exchange-Corr. energy = -142.024248723978
Nuclear repulsion energy = 781.463482683248
Numeric. integr. density = 97.999995555694
Total iterative time = 7.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.096427D+00
MO Center= -1.9D+00, -3.9D-01, 3.1D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.540695 2 S py 41 0.452732 2 S pz
37 0.289577 2 S py 38 0.242530 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.179788D+00
MO Center= -1.9D+00, -1.0D+00, 2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.335274 3 O s 34 0.329871 2 S s
6 0.256257 1 O s 76 0.210427 3 O s
33 -0.184592 2 S s 101 0.171819 4 O s
10 0.164877 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113983D+00
MO Center= -2.3D-01, -6.4D-01, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.444145 4 O s 105 0.285733 4 O s
130 0.238742 5 C s 72 -0.202459 3 O s
Vector 27 Occ=2.000000D+00 E=-1.084466D+00
MO Center= -2.2D+00, -9.7D-01, -3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.405511 1 O s 72 -0.350531 3 O s
10 0.230296 1 O s 76 -0.206774 3 O s
138 0.153316 5 C s
Vector 28 Occ=2.000000D+00 E=-9.134534D-01
MO Center= 9.9D-01, 3.3D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.350481 8 Cl s 158 0.311512 6 Cl s
195 0.300985 7 Cl s 130 0.263855 5 C s
101 -0.202822 4 O s 231 -0.198033 8 Cl s
157 -0.174770 6 Cl s 138 -0.171059 5 C s
194 -0.169465 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.480903D-01
MO Center= 1.5D+00, 1.7D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550572 8 Cl s 158 -0.317776 6 Cl s
195 -0.308385 7 Cl s 231 -0.303181 8 Cl s
233 0.195323 8 Cl s 157 0.176476 6 Cl s
194 0.171423 7 Cl s 230 -0.167384 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.418061D-01
MO Center= 6.3D-01, 1.1D+00, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.508269 7 Cl s 158 0.492695 6 Cl s
194 0.283320 7 Cl s 157 -0.274381 6 Cl s
196 -0.199299 7 Cl s 159 0.191590 6 Cl s
193 0.156627 7 Cl s 156 -0.151599 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.580666D-01
MO Center= -1.5D+00, -9.5D-01, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.479669 2 S s 33 -0.232840 2 S s
6 -0.212291 1 O s 74 0.178723 3 O py
10 -0.156167 1 O s 232 0.156332 8 Cl s
35 0.152193 2 S s
Vector 32 Occ=2.000000D+00 E=-6.506587D-01
MO Center= -4.0D-01, -6.0D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.333122 5 C s 232 -0.206067 8 Cl s
138 -0.199196 5 C s 74 0.176131 3 O py
102 0.169310 4 O px 45 -0.158293 2 S px
195 -0.155955 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.860243D-01
MO Center= -9.6D-01, -3.3D-01, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.231283 2 S s 130 0.224785 5 C s
10 -0.201986 1 O s 74 -0.179930 3 O py
158 -0.165569 6 Cl s 6 -0.164539 1 O s
138 -0.150115 5 C s
Vector 34 Occ=2.000000D+00 E=-5.537746D-01
MO Center= -8.8D-01, -2.0D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.401588 5 C s 10 -0.230438 1 O s
34 0.191274 2 S s 130 -0.188408 5 C s
45 -0.186315 2 S px 6 -0.174299 1 O s
9 0.158895 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.373662D-01
MO Center= -1.0D+00, -7.9D-01, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.236069 2 S py 75 0.205228 3 O pz
76 0.174444 3 O s 79 0.150214 3 O pz
Vector 36 Occ=2.000000D+00 E=-5.139362D-01
MO Center= 4.3D-01, 3.3D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.234723 5 C pz 104 0.199728 4 O pz
108 0.175569 4 O pz 207 -0.168515 7 Cl py
170 0.164828 6 Cl py
Vector 37 Occ=2.000000D+00 E=-5.048877D-01
MO Center= -2.3D-01, -6.5D-01, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.274688 5 C s 243 -0.207453 8 Cl px
75 0.183739 3 O pz 131 0.181261 5 C px
46 0.172020 2 S py 233 -0.164620 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.569892D-01
MO Center= -1.6D+00, -6.4D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.235860 1 O px 11 0.198142 1 O px
73 0.194629 3 O px 105 -0.180871 4 O s
77 0.174931 3 O px 45 0.161790 2 S px
3 0.160272 1 O px 47 -0.153695 2 S pz
Vector 39 Occ=2.000000D+00 E=-4.485471D-01
MO Center= -1.1D+00, -5.1D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207610 1 O pz 75 0.176585 3 O pz
13 0.157742 1 O pz 47 -0.156187 2 S pz
34 -0.152506 2 S s 76 0.151651 3 O s
243 0.151732 8 Cl px
Vector 40 Occ=2.000000D+00 E=-4.174503D-01
MO Center= -1.5D+00, -1.1D+00, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.314458 3 O px 77 0.292486 3 O px
69 0.215584 3 O px 138 0.164791 5 C s
Vector 41 Occ=2.000000D+00 E=-3.915570D-01
MO Center= -7.8D-01, -3.2D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194031 1 O py 12 0.182475 1 O py
169 -0.162088 6 Cl px
Vector 42 Occ=2.000000D+00 E=-3.720926D-01
MO Center= 4.9D-01, 5.7D-02, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.295419 7 Cl px 244 0.212803 8 Cl py
197 -0.186023 7 Cl px 209 0.183434 7 Cl px
245 0.150774 8 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.618873D-01
MO Center= 3.0D-02, -1.9D-01, -5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.269117 6 Cl px 245 -0.220282 8 Cl pz
138 -0.180830 5 C s 8 0.178541 1 O py
12 0.169685 1 O py 160 -0.169040 6 Cl px
244 0.167338 8 Cl py 172 0.160574 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.567756D-01
MO Center= 5.1D-01, 1.0D+00, -4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.342016 7 Cl py 170 0.340287 6 Cl py
161 -0.212218 6 Cl py 198 -0.213047 7 Cl py
210 0.209108 7 Cl py 173 0.205499 6 Cl py
167 0.159793 6 Cl py 204 0.160466 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.452648D-01
MO Center= 7.0D-01, 1.3D-01, -8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.273400 8 Cl pz 171 0.257619 6 Cl pz
104 0.231649 4 O pz 108 0.231076 4 O pz
208 0.221755 7 Cl pz 248 0.182908 8 Cl pz
236 -0.169259 8 Cl pz 162 -0.164826 6 Cl pz
100 0.159972 4 O pz 174 0.150797 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.321111D-01
MO Center= -4.2D-01, 9.1D-02, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.253285 6 Cl px 35 0.229930 2 S s
206 0.210970 7 Cl px 34 0.182122 2 S s
8 -0.172555 1 O py 172 0.170648 6 Cl px
12 -0.169217 1 O py 243 0.157720 8 Cl px
160 -0.156208 6 Cl px
Vector 47 Occ=2.000000D+00 E=-3.246124D-01
MO Center= 1.2D+00, -5.5D-02, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.387135 8 Cl py 206 -0.267297 7 Cl px
247 0.258640 8 Cl py 235 -0.237579 8 Cl py
209 -0.184911 7 Cl px 241 0.180683 8 Cl py
243 0.176768 8 Cl px 197 0.164656 7 Cl px
138 -0.157444 5 C s
Vector 48 Occ=2.000000D+00 E=-3.195550D-01
MO Center= 6.5D-01, 6.8D-01, -3.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.314892 6 Cl px 170 0.218575 6 Cl py
172 0.215359 6 Cl px 245 0.214024 8 Cl pz
160 -0.193186 6 Cl px 206 -0.190692 7 Cl px
208 0.172509 7 Cl pz 207 -0.170383 7 Cl py
108 -0.153211 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.122029D-01
MO Center= 1.0D+00, 7.8D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.307657 8 Cl pz 170 -0.258747 6 Cl py
207 0.237070 7 Cl py 171 -0.217093 6 Cl pz
248 0.212678 8 Cl pz 206 -0.201071 7 Cl px
208 -0.198625 7 Cl pz 236 -0.187253 8 Cl pz
173 -0.175910 6 Cl py 210 0.162350 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.925377D-02
MO Center= -1.5D+00, -3.2D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.785425 5 C s 48 0.755943 2 S px
45 0.522422 2 S px 212 0.447141 7 Cl s
175 0.409451 6 Cl s 80 0.373938 3 O s
109 -0.365799 4 O s 140 -0.295276 5 C py
42 0.256995 2 S px 105 -0.219796 4 O s
Vector 51 Occ=0.000000D+00 E=-6.347013D-02
MO Center= 1.1D+00, 4.3D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.219678 5 C s 249 -1.678687 8 Cl s
175 -1.392810 6 Cl s 212 -1.361302 7 Cl s
134 0.708800 5 C s 139 0.685372 5 C px
130 0.491189 5 C s 140 0.490878 5 C py
250 0.477721 8 Cl px 215 0.415152 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.219747D-02
MO Center= -1.6D+00, -9.3D-01, 5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.909942 3 O s 138 0.840726 5 C s
212 -0.798968 7 Cl s 14 -0.706440 1 O s
50 -0.698618 2 S pz 268 -0.665042 9 H s
267 -0.524167 9 H s 51 0.516295 2 S s
49 0.487583 2 S py 140 0.428380 5 C py
Vector 53 Occ=0.000000D+00 E=-2.012592D-02
MO Center= -1.3D+00, -1.0D+00, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.924289 9 H s 175 0.686979 6 Cl s
14 -0.598530 1 O s 50 -0.547032 2 S pz
141 0.509058 5 C pz 267 0.373872 9 H s
137 0.368062 5 C pz 212 -0.357205 7 Cl s
35 0.320304 2 S s 82 0.274095 3 O py
Vector 54 Occ=0.000000D+00 E=-1.233712D-02
MO Center= 2.2D-01, -2.1D-01, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.452642 6 Cl s 249 -1.237627 8 Cl s
138 -1.051807 5 C s 139 0.856145 5 C px
140 -0.728818 5 C py 178 0.568500 6 Cl pz
109 0.562593 4 O s 268 -0.560081 9 H s
212 0.535126 7 Cl s 250 0.464641 8 Cl px
Vector 55 Occ=0.000000D+00 E= 3.336141D-03
MO Center= -5.6D-01, 4.2D-01, 8.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.801096 7 Cl s 249 -1.737841 8 Cl s
139 1.073933 5 C px 140 -0.993656 5 C py
14 -0.856713 1 O s 141 -0.794171 5 C pz
50 -0.717832 2 S pz 80 0.676918 3 O s
250 0.642064 8 Cl px 215 -0.604169 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.567267D-02
MO Center= 4.8D-02, 8.3D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.262942 8 Cl s 139 -2.614591 5 C px
51 -2.070676 2 S s 140 1.479423 5 C py
175 -1.366751 6 Cl s 138 -1.176230 5 C s
250 -1.120507 8 Cl px 134 0.944831 5 C s
53 -0.574620 2 S py 212 -0.574517 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.911434D-02
MO Center= -1.0D+00, -6.9D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.254386 5 C s 139 -2.345342 5 C px
212 -2.064224 7 Cl s 249 2.021257 8 Cl s
175 -1.769270 6 Cl s 52 -1.610337 2 S px
140 1.259747 5 C py 35 1.227085 2 S s
109 -0.993439 4 O s 250 -0.955902 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.111551D-02
MO Center= -5.7D-01, -2.1D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.353346 2 S s 35 0.990812 2 S s
138 0.982866 5 C s 14 -0.839280 1 O s
268 -0.808333 9 H s 49 -0.693445 2 S py
178 -0.657524 6 Cl pz 139 -0.568720 5 C px
109 -0.546638 4 O s 134 -0.505225 5 C s
Vector 59 Occ=0.000000D+00 E= 4.986159D-02
MO Center= 2.7D-01, 1.0D-01, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.782875 6 Cl s 212 -1.283604 7 Cl s
178 1.017839 6 Cl pz 54 0.990434 2 S pz
51 -0.900256 2 S s 141 0.891520 5 C pz
267 -0.851706 9 H s 80 0.790641 3 O s
177 -0.768521 6 Cl py 50 -0.610017 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.881220D-02
MO Center= 2.4D-01, 4.2D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.631074 7 Cl s 51 1.952033 2 S s
249 -1.957870 8 Cl s 139 1.689895 5 C px
214 -1.247416 7 Cl py 215 -1.077389 7 Cl pz
138 -1.030475 5 C s 141 -0.991761 5 C pz
268 -0.970628 9 H s 52 -0.923858 2 S px
Vector 61 Occ=0.000000D+00 E= 6.342267D-02
MO Center= 6.1D-01, -3.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.471597 5 C s 51 -6.006474 2 S s
139 -4.492105 5 C px 175 -3.146551 6 Cl s
212 -3.117144 7 Cl s 52 -2.288601 2 S px
14 1.884307 1 O s 249 1.384172 8 Cl s
140 1.128655 5 C py 178 -0.953142 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.959420D-02
MO Center= -1.2D+00, -8.6D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.480461 2 S s 138 -2.585230 5 C s
268 -1.786214 9 H s 53 -1.475429 2 S py
54 -1.412381 2 S pz 212 0.990412 7 Cl s
14 -0.904492 1 O s 80 -0.858105 3 O s
175 0.809409 6 Cl s 139 0.782622 5 C px
Vector 63 Occ=0.000000D+00 E= 8.073313D-02
MO Center= -6.1D-01, 2.8D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.223522 5 C py 51 2.963664 2 S s
53 -2.455757 2 S py 212 -2.131441 7 Cl s
249 1.996378 8 Cl s 175 -1.557410 6 Cl s
268 -1.469040 9 H s 138 1.273564 5 C s
14 -1.249547 1 O s 134 -1.246690 5 C s
Vector 64 Occ=0.000000D+00 E= 8.899349D-02
MO Center= -5.8D-01, -2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.427309 5 C s 51 -4.432183 2 S s
212 -3.872246 7 Cl s 140 3.192288 5 C py
175 -3.037941 6 Cl s 268 2.018386 9 H s
215 1.713402 7 Cl pz 53 1.468441 2 S py
178 -1.442533 6 Cl pz 249 -1.068997 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.486967D-02
MO Center= 1.1D-01, 9.7D-02, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.917087 5 C s 175 -3.536721 6 Cl s
51 -3.159811 2 S s 52 -1.685882 2 S px
141 -1.529686 5 C pz 267 -1.075696 9 H s
139 -1.033675 5 C px 53 -1.018606 2 S py
214 0.966874 7 Cl py 80 0.836401 3 O s
Vector 66 Occ=0.000000D+00 E= 9.766688D-02
MO Center= 5.2D-01, 2.0D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.413766 5 C s 212 -3.903712 7 Cl s
141 2.779982 5 C pz 249 -2.425636 8 Cl s
52 -1.492837 2 S px 139 1.453716 5 C px
175 1.432111 6 Cl s 51 -1.300344 2 S s
134 -1.104465 5 C s 251 -1.020652 8 Cl py
Vector 67 Occ=0.000000D+00 E= 1.074264D-01
MO Center= 9.6D-01, 3.8D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.457644 5 C pz 212 -4.574310 7 Cl s
175 3.962433 6 Cl s 138 1.885367 5 C s
51 -1.670693 2 S s 252 -1.616267 8 Cl pz
215 1.571764 7 Cl pz 54 -1.318164 2 S pz
213 -1.108714 7 Cl px 214 1.112009 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.123855D-01
MO Center= 1.0D+00, -1.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.541698 5 C s 249 -9.595378 8 Cl s
139 7.959894 5 C px 175 -7.069508 6 Cl s
212 -7.072181 7 Cl s 51 5.647893 2 S s
140 4.995646 5 C py 251 -2.468316 8 Cl py
250 2.270307 8 Cl px 134 -2.163102 5 C s
Vector 69 Occ=0.000000D+00 E= 1.154848D-01
MO Center= 3.7D-01, -1.8D-02, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.575499 5 C s 175 -6.590991 6 Cl s
139 -5.480919 5 C px 51 -3.898107 2 S s
249 3.793627 8 Cl s 141 -3.570905 5 C pz
140 2.178373 5 C py 178 -2.009493 6 Cl pz
267 1.714869 9 H s 177 1.448748 6 Cl py
Vector 70 Occ=0.000000D+00 E= 1.229212D-01
MO Center= 8.1D-01, 2.3D-01, 6.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.511042 8 Cl s 139 -3.537681 5 C px
138 -3.184730 5 C s 141 2.231416 5 C pz
175 2.080706 6 Cl s 213 2.022119 7 Cl px
252 -1.875694 8 Cl pz 250 -1.198847 8 Cl px
212 -1.176473 7 Cl s 176 -0.906138 6 Cl px
Vector 71 Occ=0.000000D+00 E= 1.264069D-01
MO Center= 6.5D-01, 9.0D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 7.500593 6 Cl s 141 5.955844 5 C pz
138 -5.055044 5 C s 177 -2.302021 6 Cl py
140 -2.280523 5 C py 214 1.932832 7 Cl py
249 1.487826 8 Cl s 51 -1.230185 2 S s
212 -1.222217 7 Cl s 215 -1.161389 7 Cl pz
Vector 72 Occ=0.000000D+00 E= 1.280400D-01
MO Center= 5.4D-01, -1.7D-02, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.446415 8 Cl s 212 -4.179960 7 Cl s
140 3.869379 5 C py 141 2.975877 5 C pz
138 -2.943274 5 C s 139 -2.335526 5 C px
250 -2.305562 8 Cl px 177 -1.793818 6 Cl py
176 1.265226 6 Cl px 80 -1.185498 3 O s
Vector 73 Occ=0.000000D+00 E= 1.304559D-01
MO Center= 3.3D-01, 9.7D-01, -7.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.669932 5 C s 212 -13.250721 7 Cl s
175 -10.227110 6 Cl s 249 -6.350754 8 Cl s
140 5.030870 5 C py 178 -3.448486 6 Cl pz
51 3.212040 2 S s 215 2.776282 7 Cl pz
109 -2.657722 4 O s 214 2.616921 7 Cl py
Vector 74 Occ=0.000000D+00 E= 1.514149D-01
MO Center= 6.0D-01, 3.2D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.359231 5 C s 212 -7.762915 7 Cl s
249 -6.130292 8 Cl s 175 -4.780013 6 Cl s
139 4.098990 5 C px 51 -2.663778 2 S s
215 2.112119 7 Cl pz 214 2.076030 7 Cl py
109 -1.853065 4 O s 176 -1.703848 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.620611D-01
MO Center= 2.3D-01, 2.9D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.938520 5 C s 212 -7.451385 7 Cl s
215 2.505477 7 Cl pz 159 -2.450048 6 Cl s
249 -2.347728 8 Cl s 139 -2.172271 5 C px
109 -2.153817 4 O s 196 1.551755 7 Cl s
49 -1.526670 2 S py 178 1.490245 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.761522D-01
MO Center= 3.2D-01, -2.5D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.720047 5 C s 249 -22.214728 8 Cl s
139 9.030593 5 C px 250 5.995988 8 Cl px
51 -5.136295 2 S s 140 -4.622681 5 C py
233 2.648069 8 Cl s 14 2.497515 1 O s
251 -2.285325 8 Cl py 196 -1.991976 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.864819D-01
MO Center= -1.1D+00, -5.2D-02, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.034656 5 C s 175 -19.620531 6 Cl s
212 -15.078177 7 Cl s 140 10.657589 5 C py
139 -6.952720 5 C px 109 -5.070794 4 O s
178 -4.756682 6 Cl pz 51 -4.187497 2 S s
215 3.541121 7 Cl pz 35 -2.573786 2 S s
Vector 78 Occ=0.000000D+00 E= 1.904274D-01
MO Center= -1.3D+00, -8.6D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.683924 7 Cl s 139 -5.922477 5 C px
175 -5.724760 6 Cl s 249 5.115846 8 Cl s
141 -4.152375 5 C pz 138 -3.867261 5 C s
35 3.812252 2 S s 14 -1.882182 1 O s
109 -1.767623 4 O s 177 1.761996 6 Cl py
Vector 79 Occ=0.000000D+00 E= 2.119804D-01
MO Center= -3.7D-01, -1.8D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.742962 8 Cl s 139 -11.258087 5 C px
138 -8.209043 5 C s 109 -3.996688 4 O s
175 3.497085 6 Cl s 141 3.100850 5 C pz
212 -2.586861 7 Cl s 213 1.932463 7 Cl px
250 -1.936667 8 Cl px 251 1.871625 8 Cl py
Vector 80 Occ=0.000000D+00 E= 2.261414D-01
MO Center= -1.7D+00, -6.7D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.110677 5 C s 212 -4.773291 7 Cl s
140 4.066367 5 C py 35 3.625124 2 S s
109 -2.566918 4 O s 134 2.510006 5 C s
52 -2.361695 2 S px 111 -2.118591 4 O py
141 1.773874 5 C pz 14 -1.657299 1 O s
Vector 81 Occ=0.000000D+00 E= 2.297556D-01
MO Center= -1.5D+00, -8.4D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.186020 5 C s 212 -2.883983 7 Cl s
141 2.556522 5 C pz 140 -2.320809 5 C py
249 -2.318015 8 Cl s 109 -2.040157 4 O s
139 -1.682532 5 C px 53 1.528821 2 S py
81 -1.461616 3 O px 134 1.430960 5 C s
Vector 82 Occ=0.000000D+00 E= 2.364792D-01
MO Center= -9.4D-01, -5.2D-01, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 37.302670 5 C s 175 -19.675800 6 Cl s
212 -15.464259 7 Cl s 139 -11.882076 5 C px
140 9.724758 5 C py 51 -7.379867 2 S s
249 5.265546 8 Cl s 178 -4.633532 6 Cl pz
109 -3.358163 4 O s 215 3.212563 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.485773D-01
MO Center= -1.6D+00, -2.1D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.914130 5 C s 175 -9.190908 6 Cl s
249 -8.047317 8 Cl s 212 -6.916423 7 Cl s
109 -4.957520 4 O s 140 4.705206 5 C py
139 3.633199 5 C px 80 -2.820047 3 O s
83 2.522802 3 O pz 267 2.401289 9 H s
Vector 84 Occ=0.000000D+00 E= 2.523351D-01
MO Center= -1.7D+00, -6.5D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.787430 5 C s 212 -10.637029 7 Cl s
175 -5.614556 6 Cl s 140 4.587758 5 C py
51 -3.565880 2 S s 109 3.558700 4 O s
134 -3.354386 5 C s 48 -2.908388 2 S px
215 2.583993 7 Cl pz 35 -1.984370 2 S s
Vector 85 Occ=0.000000D+00 E= 2.573817D-01
MO Center= -1.6D+00, -5.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.256824 8 Cl s 139 -8.040491 5 C px
51 -5.822990 2 S s 80 -5.506306 3 O s
140 3.801196 5 C py 267 3.476661 9 H s
138 -3.380247 5 C s 134 3.078308 5 C s
83 2.828756 3 O pz 52 -2.796226 2 S px
Vector 86 Occ=0.000000D+00 E= 2.757873D-01
MO Center= -1.2D+00, -6.7D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.987139 5 C s 212 -13.161325 7 Cl s
51 -10.577719 2 S s 175 -9.143665 6 Cl s
249 -5.591569 8 Cl s 140 4.465376 5 C py
139 -3.902770 5 C px 267 3.688277 9 H s
109 -3.287835 4 O s 111 -3.247563 4 O py
Vector 87 Occ=0.000000D+00 E= 2.800012D-01
MO Center= -1.3D+00, -3.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -8.207928 8 Cl s 175 7.896545 6 Cl s
14 7.484765 1 O s 140 -6.951041 5 C py
51 -6.524140 2 S s 48 4.540929 2 S px
109 -4.040662 4 O s 139 3.871125 5 C px
138 3.371740 5 C s 141 3.214814 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.984070D-01
MO Center= -6.8D-01, -6.0D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.707085 5 C s 175 -10.023543 6 Cl s
141 -6.940541 5 C pz 139 -3.625038 5 C px
51 -2.917462 2 S s 112 2.627128 4 O pz
267 2.295461 9 H s 177 2.203851 6 Cl py
14 -1.924377 1 O s 52 -1.649962 2 S px
Vector 89 Occ=0.000000D+00 E= 3.038341D-01
MO Center= -4.4D-01, 3.7D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 38.836380 5 C s 175 -11.970230 6 Cl s
212 -11.618552 7 Cl s 249 -9.610544 8 Cl s
51 -4.562141 2 S s 109 -4.363644 4 O s
50 -4.024826 2 S pz 14 -3.714216 1 O s
178 -2.696985 6 Cl pz 250 2.547129 8 Cl px
Vector 90 Occ=0.000000D+00 E= 3.105949D-01
MO Center= -7.2D-01, -4.0D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.781598 5 C s 249 -9.865707 8 Cl s
212 -9.443190 7 Cl s 175 -7.641497 6 Cl s
51 -4.446917 2 S s 109 -4.131441 4 O s
80 3.829489 3 O s 14 -3.646318 1 O s
110 -3.630763 4 O px 139 2.975730 5 C px
Vector 91 Occ=0.000000D+00 E= 3.136685D-01
MO Center= -1.0D+00, -1.1D+00, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.817085 5 C s 212 -7.028091 7 Cl s
141 5.680376 5 C pz 51 5.366371 2 S s
80 -5.273895 3 O s 249 -3.748217 8 Cl s
109 -3.709714 4 O s 139 2.516582 5 C px
175 2.390340 6 Cl s 53 -2.351673 2 S py
Vector 92 Occ=0.000000D+00 E= 3.309380D-01
MO Center= -5.8D-01, -5.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.711239 5 C s 212 -12.570487 7 Cl s
80 -12.339658 3 O s 139 -10.975293 5 C px
175 -10.830953 6 Cl s 249 9.995229 8 Cl s
140 7.540240 5 C py 49 -5.136972 2 S py
110 -3.960286 4 O px 35 3.420222 2 S s
Vector 93 Occ=0.000000D+00 E= 3.425601D-01
MO Center= 8.2D-01, 3.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.056867 2 S s 140 -4.795494 5 C py
14 4.749179 1 O s 139 3.836146 5 C px
249 -3.377591 8 Cl s 212 2.912522 7 Cl s
141 -2.791377 5 C pz 233 -2.374247 8 Cl s
196 1.859134 7 Cl s 134 1.835737 5 C s
Vector 94 Occ=0.000000D+00 E= 3.458651D-01
MO Center= 6.3D-01, 6.9D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 4.119752 7 Cl s 80 3.209185 3 O s
159 2.719734 6 Cl s 196 -2.388586 7 Cl s
140 -2.184896 5 C py 215 -2.102755 7 Cl pz
139 1.986676 5 C px 51 -1.969862 2 S s
14 1.640874 1 O s 249 -1.579290 8 Cl s
Vector 95 Occ=0.000000D+00 E= 3.729175D-01
MO Center= -6.3D-01, -2.3D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.858011 7 Cl s 134 4.830915 5 C s
249 -4.604676 8 Cl s 141 -3.724981 5 C pz
139 3.487044 5 C px 140 -3.492666 5 C py
51 -3.310421 2 S s 110 -2.851320 4 O px
80 -2.695325 3 O s 14 2.640335 1 O s
Vector 96 Occ=0.000000D+00 E= 3.803555D-01
MO Center= 7.4D-01, -1.5D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.829146 5 C s 175 -9.427296 6 Cl s
109 -7.117236 4 O s 212 -5.709649 7 Cl s
14 5.349740 1 O s 140 3.906366 5 C py
139 -3.598378 5 C px 51 -3.051956 2 S s
50 2.575242 2 S pz 80 -2.275849 3 O s
Vector 97 Occ=0.000000D+00 E= 3.915146D-01
MO Center= -4.3D-01, 6.1D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.024425 5 C s 134 9.931800 5 C s
51 -5.917638 2 S s 249 -5.785517 8 Cl s
159 -2.940941 6 Cl s 110 -2.764690 4 O px
130 -2.695513 5 C s 175 -2.347639 6 Cl s
267 2.227141 9 H s 48 -2.096003 2 S px
Vector 98 Occ=0.000000D+00 E= 3.962203D-01
MO Center= -5.7D-02, -1.5D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.917264 5 C s 175 -15.040141 6 Cl s
212 -14.394971 7 Cl s 109 -11.592283 4 O s
139 -9.405650 5 C px 134 7.067274 5 C s
140 6.442069 5 C py 267 -4.056834 9 H s
49 -3.456406 2 S py 178 -2.768935 6 Cl pz
Vector 99 Occ=0.000000D+00 E= 4.124134D-01
MO Center= 3.6D-01, 4.0D-01, 1.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.427910 5 C s 134 4.998388 5 C s
249 -3.936738 8 Cl s 141 -2.715236 5 C pz
175 -2.581107 6 Cl s 139 2.153661 5 C px
109 -1.722970 4 O s 35 1.654916 2 S s
196 -1.289556 7 Cl s 130 -1.265013 5 C s
Vector 100 Occ=0.000000D+00 E= 4.143816D-01
MO Center= 2.6D-01, 5.7D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.727917 5 C s 212 -7.459909 7 Cl s
80 -6.903104 3 O s 139 -5.500311 5 C px
175 -3.359300 6 Cl s 249 3.316574 8 Cl s
109 -3.201068 4 O s 49 -2.635817 2 S py
140 2.511593 5 C py 50 2.433340 2 S pz
Vector 101 Occ=0.000000D+00 E= 4.281113D-01
MO Center= 1.4D+00, 3.0D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.641170 5 C s 134 5.162552 5 C s
212 -5.057965 7 Cl s 109 -4.302108 4 O s
80 -3.509981 3 O s 14 2.778008 1 O s
159 -2.534162 6 Cl s 51 -2.397081 2 S s
249 -2.347109 8 Cl s 175 -2.307469 6 Cl s
Vector 102 Occ=0.000000D+00 E= 4.320090D-01
MO Center= 1.6D+00, 1.9D-01, -4.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.220622 8 Cl s 138 2.054045 5 C s
196 -1.924947 7 Cl s 80 1.621844 3 O s
139 1.514392 5 C px 248 -1.368444 8 Cl pz
35 -1.347717 2 S s 105 1.253680 4 O s
247 -1.200554 8 Cl py 137 1.150637 5 C pz
Vector 103 Occ=0.000000D+00 E= 4.389911D-01
MO Center= 1.0D+00, 4.5D-01, -7.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.916340 8 Cl s 138 -3.561883 5 C s
139 -3.174770 5 C px 51 -1.886806 2 S s
175 1.523385 6 Cl s 233 -1.403991 8 Cl s
134 -1.280527 5 C s 250 -1.255746 8 Cl px
141 1.248104 5 C pz 174 1.206494 6 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.400345D-01
MO Center= 1.1D+00, 6.5D-01, 8.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -4.465872 8 Cl s 138 4.279766 5 C s
134 2.909216 5 C s 139 2.740663 5 C px
233 1.492298 8 Cl s 213 -1.350066 7 Cl px
209 1.295169 7 Cl px 212 -1.278704 7 Cl s
250 1.182678 8 Cl px 51 1.076604 2 S s
Vector 105 Occ=0.000000D+00 E= 4.449083D-01
MO Center= 8.8D-01, -3.1D-02, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.282463 5 C s 110 -3.185625 4 O px
249 -3.201304 8 Cl s 139 3.080633 5 C px
267 2.889866 9 H s 138 2.061286 5 C s
49 2.036106 2 S py 51 -2.021917 2 S s
109 2.028066 4 O s 50 -1.493881 2 S pz
Vector 106 Occ=0.000000D+00 E= 4.506930D-01
MO Center= 7.0D-01, 6.3D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.556061 5 C s 134 3.944521 5 C s
212 -3.344334 7 Cl s 35 -2.848823 2 S s
14 2.748623 1 O s 51 -2.017565 2 S s
109 -1.912505 4 O s 80 -1.749576 3 O s
249 -1.698410 8 Cl s 50 1.654000 2 S pz
Vector 107 Occ=0.000000D+00 E= 4.667811D-01
MO Center= 4.4D-01, 3.6D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.689435 5 C s 14 6.116969 1 O s
134 5.904840 5 C s 109 -5.142259 4 O s
212 -4.997461 7 Cl s 249 -3.102102 8 Cl s
50 3.072092 2 S pz 35 -2.753610 2 S s
80 -2.741625 3 O s 51 -2.421240 2 S s
Vector 108 Occ=0.000000D+00 E= 4.771416D-01
MO Center= -6.4D-02, -3.3D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.623646 3 O s 249 -5.617813 8 Cl s
14 5.289185 1 O s 139 5.042881 5 C px
212 4.310271 7 Cl s 267 -3.931185 9 H s
138 -3.861216 5 C s 35 -3.181343 2 S s
48 2.898991 2 S px 109 -2.497687 4 O s
Vector 109 Occ=0.000000D+00 E= 4.789799D-01
MO Center= 3.0D-01, 4.9D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.475665 8 Cl s 35 -3.943310 2 S s
159 2.734387 6 Cl s 139 -2.634899 5 C px
175 -2.343551 6 Cl s 134 -2.072765 5 C s
212 -1.974708 7 Cl s 138 -1.932702 5 C s
111 1.812369 4 O py 109 1.583562 4 O s
Vector 110 Occ=0.000000D+00 E= 4.806362D-01
MO Center= 6.5D-01, 3.1D-01, -7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.855924 8 Cl s 14 -5.215222 1 O s
138 -5.037248 5 C s 51 4.299169 2 S s
109 3.312677 4 O s 50 -2.610821 2 S pz
175 -2.391391 6 Cl s 140 2.370736 5 C py
134 -1.995408 5 C s 35 1.636022 2 S s
Vector 111 Occ=0.000000D+00 E= 4.932748D-01
MO Center= 5.2D-01, 3.5D-01, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.558893 5 C s 175 -7.276248 6 Cl s
212 -5.602978 7 Cl s 140 4.511596 5 C py
35 -4.486376 2 S s 249 -2.987905 8 Cl s
233 -2.528504 8 Cl s 139 2.502579 5 C px
196 -2.450822 7 Cl s 134 -1.609291 5 C s
Vector 112 Occ=0.000000D+00 E= 5.011986D-01
MO Center= 4.5D-01, -7.7D-02, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -7.910915 7 Cl s 138 7.251383 5 C s
140 4.481547 5 C py 80 -3.180300 3 O s
249 2.327495 8 Cl s 35 2.249283 2 S s
159 -2.152039 6 Cl s 267 -2.144287 9 H s
49 -1.912925 2 S py 51 1.919376 2 S s
center of mass
--------------
x = -0.01796448 y = 0.06304511 z = -0.01953676
moments of inertia (a.u.)
------------------
1386.355763937682 -439.692509683289 101.248088355680
-439.692509683289 2568.825509408845 97.557027478432
101.248088355680 97.557027478432 2588.174223861837
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.768229 3.308142 3.308142 -7.384512
1 0 1 0 -0.602258 -1.349770 -1.349770 2.097282
1 0 0 1 0.421485 0.685967 0.685967 -0.950450
2 2 0 0 -52.079358 -496.763466 -496.763466 941.447573
2 1 1 0 2.593633 -113.542314 -113.542314 229.678261
2 1 0 1 -2.596948 25.087528 25.087528 -52.772005
2 0 2 0 -50.357433 -203.442708 -203.442708 356.527983
2 0 1 1 -0.208729 25.709775 25.709775 -51.628278
2 0 0 2 -56.610072 -195.815038 -195.815038 335.020003
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.708600 -1.104755 -1.867225 -0.000693 0.000663 -0.001575
2 S -3.559893 -0.746007 0.586914 -0.004430 -0.006825 0.005525
3 O -4.010269 -3.247773 2.222803 0.002888 0.006185 -0.004131
4 O -0.197824 -1.506170 0.147411 0.006532 0.006194 -0.000951
5 C 1.462917 0.354960 -0.154222 -0.000420 -0.004870 0.000181
6 Cl 0.840932 2.238223 -2.958256 -0.000233 -0.001516 0.002616
7 Cl 1.476390 2.535455 2.528011 -0.000832 -0.000913 -0.002070
8 Cl 4.540895 -1.042821 -0.426479 -0.001260 0.001116 0.000161
9 H -4.459874 -4.651347 1.124673 -0.001552 -0.000035 0.000244
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.27 |
----------------------------------------
| WALL | 0.00 | 4.52 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -2043.31486720 -5.4D-04 0.00739 0.00229 0.07929 0.23440 217.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44641 0.00162
2 Stretch 2 3 1.59964 -0.00739
3 Stretch 2 4 1.83881 0.00367
4 Stretch 3 9 0.97260 0.00026
5 Stretch 4 5 1.32958 -0.00650
6 Stretch 5 6 1.81749 -0.00292
7 Stretch 5 7 1.82923 -0.00219
8 Stretch 5 8 1.79467 -0.00162
9 Bend 1 2 3 108.34004 0.00054
10 Bend 1 2 4 105.32814 0.00062
11 Bend 2 3 9 110.18950 0.00031
12 Bend 2 4 5 119.51616 0.00029
13 Bend 3 2 4 91.80809 0.00042
14 Bend 4 5 6 112.61134 -0.00100
15 Bend 4 5 7 112.12790 -0.00039
16 Bend 4 5 8 107.71191 0.00122
17 Bend 6 5 7 106.75722 -0.00043
18 Bend 6 5 8 108.95416 0.00032
19 Bend 7 5 8 108.58644 0.00033
20 Torsion 1 2 3 9 17.83215 -0.00025
21 Torsion 1 2 4 5 99.39368 -0.00072
22 Torsion 2 4 5 6 -61.66083 0.00045
23 Torsion 2 4 5 7 58.77103 -0.00110
24 Torsion 2 4 5 8 178.18152 -0.00014
25 Torsion 3 2 4 5 -151.02910 0.00004
26 Torsion 4 2 3 9 -88.97168 -0.00113
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 15.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 122.5
Time prior to 1st pass: 122.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3133228887 -2.82D+03 7.15D-04 1.14D-02 123.5
d= 0,ls=0.0,diis 2 -2043.3152163165 -1.89D-03 1.45D-04 3.06D-04 124.5
d= 0,ls=0.0,diis 3 -2043.3151659743 5.03D-05 8.32D-05 9.54D-04 125.5
d= 0,ls=0.0,diis 4 -2043.3152510753 -8.51D-05 2.27D-05 5.33D-05 126.6
d= 0,ls=0.0,diis 5 -2043.3152553163 -4.24D-06 8.00D-06 6.73D-06 127.6
d= 0,ls=0.0,diis 6 -2043.3152558840 -5.68D-07 3.01D-06 1.06D-06 128.6
Total DFT energy = -2043.315255884036
One electron energy = -4374.976826690826
Coulomb energy = 1692.222587670380
Exchange-Corr. energy = -142.023277382249
Nuclear repulsion energy = 781.462260518659
Numeric. integr. density = 97.999995410313
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.095453D+00
MO Center= -1.9D+00, -3.8D-01, 2.9D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.548300 2 S py 41 0.444271 2 S pz
37 0.293653 2 S py 38 0.238003 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.177664D+00
MO Center= -1.9D+00, -1.0D+00, 2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330720 2 S s 72 0.329090 3 O s
6 0.257466 1 O s 76 0.206497 3 O s
33 -0.184784 2 S s 101 0.180687 4 O s
10 0.165113 1 O s
Vector 26 Occ=2.000000D+00 E=-1.112309D+00
MO Center= -2.8D-01, -6.4D-01, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.440937 4 O s 105 0.284053 4 O s
130 0.237101 5 C s 72 -0.209168 3 O s
Vector 27 Occ=2.000000D+00 E=-1.082743D+00
MO Center= -2.2D+00, -9.8D-01, -3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.403346 1 O s 72 -0.352675 3 O s
10 0.228576 1 O s 76 -0.209347 3 O s
Vector 28 Occ=2.000000D+00 E=-9.155219D-01
MO Center= 9.6D-01, 3.4D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.344050 8 Cl s 158 0.313772 6 Cl s
195 0.302703 7 Cl s 130 0.264777 5 C s
101 -0.203927 4 O s 231 -0.194626 8 Cl s
157 -0.175978 6 Cl s 194 -0.170400 7 Cl s
138 -0.163598 5 C s
Vector 29 Occ=2.000000D+00 E=-8.488534D-01
MO Center= 1.5D+00, 1.5D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.553620 8 Cl s 158 -0.327112 6 Cl s
231 -0.304958 8 Cl s 195 -0.293301 7 Cl s
233 0.196781 8 Cl s 157 0.181599 6 Cl s
230 -0.168362 8 Cl s 194 0.162925 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.437036D-01
MO Center= 6.5D-01, 1.1D+00, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.515569 7 Cl s 158 0.485037 6 Cl s
194 0.287297 7 Cl s 157 -0.270042 6 Cl s
196 -0.201579 7 Cl s 159 0.188210 6 Cl s
193 0.158797 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.569914D-01
MO Center= -1.5D+00, -9.3D-01, 3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.479595 2 S s 33 -0.232671 2 S s
6 -0.213456 1 O s 74 0.178659 3 O py
232 0.158450 8 Cl s 10 -0.157390 1 O s
35 0.152119 2 S s
Vector 32 Occ=2.000000D+00 E=-6.520880D-01
MO Center= -4.3D-01, -5.9D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.331036 5 C s 232 -0.205755 8 Cl s
138 -0.191544 5 C s 74 0.177122 3 O py
102 0.168433 4 O px 45 -0.158135 2 S px
195 -0.157471 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.860892D-01
MO Center= -8.5D-01, -2.7D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.234803 5 C s 34 0.219704 2 S s
10 -0.189297 1 O s 74 -0.179608 3 O py
158 -0.172475 6 Cl s 138 -0.165939 5 C s
6 -0.153887 1 O s
Vector 34 Occ=2.000000D+00 E=-5.526291D-01
MO Center= -9.3D-01, -2.4D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.387097 5 C s 10 -0.234718 1 O s
34 0.200438 2 S s 130 -0.178024 5 C s
6 -0.176742 1 O s 45 -0.174058 2 S px
9 0.156883 1 O pz
Vector 35 Occ=2.000000D+00 E=-5.363580D-01
MO Center= -9.6D-01, -7.6D-01, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.223190 2 S py 75 0.198933 3 O pz
76 0.168552 3 O s
Vector 36 Occ=2.000000D+00 E=-5.146128D-01
MO Center= 4.2D-01, 3.5D-01, -8.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.235821 5 C pz 104 0.196556 4 O pz
108 0.173043 4 O pz 207 -0.168875 7 Cl py
170 0.167903 6 Cl py
Vector 37 Occ=2.000000D+00 E=-5.035413D-01
MO Center= -3.1D-01, -6.7D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.261856 5 C s 243 -0.203470 8 Cl px
75 0.192505 3 O pz 46 0.181835 2 S py
131 0.178556 5 C px 233 -0.161698 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.542252D-01
MO Center= -1.3D+00, -5.8D-01, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.214894 1 O px 105 -0.205670 4 O s
45 0.192070 2 S px 73 0.190853 3 O px
11 0.183259 1 O px 77 0.172760 3 O px
101 -0.153262 4 O s
Vector 39 Occ=2.000000D+00 E=-4.487213D-01
MO Center= -1.4D+00, -5.7D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.200461 1 O pz 47 -0.188499 2 S pz
75 0.181197 3 O pz 76 0.174649 3 O s
34 -0.153894 2 S s
Vector 40 Occ=2.000000D+00 E=-4.173060D-01
MO Center= -1.4D+00, -1.1D+00, 4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.321000 3 O px 77 0.298525 3 O px
69 0.220188 3 O px 138 0.186661 5 C s
Vector 41 Occ=2.000000D+00 E=-3.916124D-01
MO Center= -7.1D-01, -3.1D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180909 1 O py 12 0.170143 1 O py
169 -0.169350 6 Cl px 104 -0.152328 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.720717D-01
MO Center= 5.1D-01, 5.2D-02, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.303075 7 Cl px 244 0.209710 8 Cl py
197 -0.190651 7 Cl px 209 0.188375 7 Cl px
243 0.152559 8 Cl px
Vector 43 Occ=2.000000D+00 E=-3.619103D-01
MO Center= -2.2D-04, -1.6D-01, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.273617 6 Cl px 245 -0.220021 8 Cl pz
138 -0.182259 5 C s 8 0.175819 1 O py
160 -0.171563 6 Cl px 12 0.167229 1 O py
172 0.163353 6 Cl px 244 0.161317 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.579535D-01
MO Center= 4.6D-01, 9.7D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.339514 6 Cl py 207 0.339872 7 Cl py
161 -0.211890 6 Cl py 198 -0.211852 7 Cl py
210 0.207844 7 Cl py 173 0.205220 6 Cl py
167 0.159633 6 Cl py 204 0.159659 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.464654D-01
MO Center= 5.9D-01, 9.7D-02, -7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.261500 8 Cl pz 171 0.257555 6 Cl pz
104 0.236159 4 O pz 108 0.234904 4 O pz
208 0.221229 7 Cl pz 248 0.175077 8 Cl pz
162 -0.164745 6 Cl pz 100 0.163119 4 O pz
236 -0.161952 8 Cl pz 174 0.151703 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324187D-01
MO Center= -3.6D-01, 1.2D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.264507 6 Cl px 35 0.219818 2 S s
206 0.213521 7 Cl px 34 0.178220 2 S s
172 0.178471 6 Cl px 8 -0.173349 1 O py
12 -0.169909 1 O py 160 -0.163091 6 Cl px
244 -0.163082 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.249150D-01
MO Center= 1.1D+00, -8.4D-02, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.374815 8 Cl py 206 -0.262464 7 Cl px
247 0.250600 8 Cl py 235 -0.230008 8 Cl py
243 0.185656 8 Cl px 209 -0.181477 7 Cl px
241 0.174931 8 Cl py 197 0.161614 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.206977D-01
MO Center= 6.0D-01, 6.6D-01, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.304187 6 Cl px 170 0.221342 6 Cl py
172 0.207520 6 Cl px 245 0.197912 8 Cl pz
160 -0.186511 6 Cl px 206 -0.178184 7 Cl px
207 -0.177727 7 Cl py 208 0.176997 7 Cl pz
108 -0.152331 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.132621D-01
MO Center= 1.1D+00, 7.3D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.323123 8 Cl pz 170 -0.248477 6 Cl py
207 0.236978 7 Cl py 248 0.222710 8 Cl pz
171 -0.211102 6 Cl pz 206 -0.207508 7 Cl px
236 -0.196742 8 Cl pz 208 -0.183162 7 Cl pz
173 -0.168973 6 Cl py 210 0.162021 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.711575D-02
MO Center= -1.5D+00, -3.1D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.897379 5 C s 48 -0.763074 2 S px
45 -0.520906 2 S px 212 -0.470999 7 Cl s
175 -0.438753 6 Cl s 80 -0.404950 3 O s
109 0.377786 4 O s 140 0.295648 5 C py
42 -0.255366 2 S px 110 -0.224144 4 O px
Vector 51 Occ=0.000000D+00 E=-6.362965D-02
MO Center= 1.1D+00, 4.2D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.243133 5 C s 249 -1.669517 8 Cl s
175 -1.406587 6 Cl s 212 -1.371561 7 Cl s
134 0.718884 5 C s 139 0.681561 5 C px
130 0.490865 5 C s 140 0.484177 5 C py
250 0.473251 8 Cl px 215 0.422448 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.166704D-02
MO Center= -1.5D+00, -8.8D-01, 5.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.914117 5 C s 80 0.876828 3 O s
212 -0.875703 7 Cl s 14 -0.712764 1 O s
50 -0.706929 2 S pz 268 -0.647498 9 H s
51 0.498117 2 S s 267 -0.498449 9 H s
49 0.468902 2 S py 140 0.469020 5 C py
Vector 53 Occ=0.000000D+00 E=-1.938171D-02
MO Center= -1.2D+00, -1.0D+00, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.930349 9 H s 175 0.683070 6 Cl s
14 -0.563766 1 O s 50 -0.522651 2 S pz
141 0.522090 5 C pz 212 -0.408415 7 Cl s
267 0.404379 9 H s 137 0.372688 5 C pz
35 0.315743 2 S s 82 0.282923 3 O py
Vector 54 Occ=0.000000D+00 E=-1.338435D-02
MO Center= 2.7D-01, -2.0D-01, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.504933 6 Cl s 249 -1.304608 8 Cl s
138 -1.102450 5 C s 139 0.914440 5 C px
140 -0.775792 5 C py 109 0.584748 4 O s
178 0.576330 6 Cl pz 212 0.562082 7 Cl s
268 -0.546995 9 H s 250 0.475146 8 Cl px
Vector 55 Occ=0.000000D+00 E= 3.040857D-03
MO Center= -6.1D-01, 3.8D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.821523 7 Cl s 249 -1.754206 8 Cl s
139 1.088402 5 C px 140 -1.009641 5 C py
14 -0.880191 1 O s 141 -0.816811 5 C pz
50 -0.747994 2 S pz 80 0.699672 3 O s
250 0.644151 8 Cl px 215 -0.605899 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.547954D-02
MO Center= 3.6D-02, 8.5D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.148380 8 Cl s 139 -2.487972 5 C px
51 -2.018275 2 S s 140 1.428932 5 C py
138 -1.317094 5 C s 175 -1.271688 6 Cl s
250 -1.084524 8 Cl px 134 0.960320 5 C s
53 -0.575164 2 S py 214 -0.481452 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.930782D-02
MO Center= -1.1D+00, -6.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.937220 5 C s 139 -2.174218 5 C px
249 1.899445 8 Cl s 212 -1.850270 7 Cl s
175 -1.645498 6 Cl s 52 -1.593085 2 S px
35 1.243161 2 S s 140 1.140744 5 C py
109 -0.948063 4 O s 250 -0.921736 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.116307D-02
MO Center= -5.3D-01, -1.8D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.259968 5 C s 51 1.212203 2 S s
35 0.961274 2 S s 14 -0.819897 1 O s
268 -0.816630 9 H s 139 -0.693481 5 C px
49 -0.687311 2 S py 178 -0.668420 6 Cl pz
109 -0.585201 4 O s 134 -0.485899 5 C s
Vector 59 Occ=0.000000D+00 E= 4.983184D-02
MO Center= 3.3D-01, 1.3D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.690254 6 Cl s 212 -1.450852 7 Cl s
138 0.997695 5 C s 178 0.992073 6 Cl pz
51 -0.950696 2 S s 54 0.943022 2 S pz
141 0.943998 5 C pz 267 -0.816349 9 H s
177 -0.773338 6 Cl py 80 0.721187 3 O s
Vector 60 Occ=0.000000D+00 E= 5.848280D-02
MO Center= 2.6D-01, 4.3D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.499124 7 Cl s 249 -1.927185 8 Cl s
51 1.785226 2 S s 139 1.580988 5 C px
214 -1.209052 7 Cl py 215 -1.056380 7 Cl pz
141 -1.003630 5 C pz 52 -0.919032 2 S px
48 0.873765 2 S px 268 -0.874631 9 H s
Vector 61 Occ=0.000000D+00 E= 6.381547D-02
MO Center= 5.8D-01, -3.4D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.018548 5 C s 51 -5.881253 2 S s
139 -4.381099 5 C px 175 -3.074076 6 Cl s
212 -2.922690 7 Cl s 52 -2.225796 2 S px
14 1.875310 1 O s 249 1.349697 8 Cl s
140 1.062728 5 C py 178 -0.920311 6 Cl pz
Vector 62 Occ=0.000000D+00 E= 6.989054D-02
MO Center= -1.2D+00, -8.7D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.583119 2 S s 138 -2.432934 5 C s
268 -1.753431 9 H s 53 -1.545425 2 S py
54 -1.370805 2 S pz 212 0.989705 7 Cl s
14 -0.901297 1 O s 80 -0.887555 3 O s
48 0.789211 2 S px 267 0.705885 9 H s
Vector 63 Occ=0.000000D+00 E= 8.019033D-02
MO Center= -5.8D-01, 3.9D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.391402 5 C py 51 2.808958 2 S s
212 -2.444357 7 Cl s 53 -2.380092 2 S py
138 2.138274 5 C s 175 -1.772200 6 Cl s
249 1.613922 8 Cl s 134 -1.341182 5 C s
268 -1.327835 9 H s 178 -1.220468 6 Cl pz
Vector 64 Occ=0.000000D+00 E= 8.821566D-02
MO Center= -6.8D-01, -3.6D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.620518 5 C s 51 -4.616618 2 S s
212 -3.937432 7 Cl s 140 3.048989 5 C py
175 -2.938008 6 Cl s 268 2.065231 9 H s
215 1.665003 7 Cl pz 53 1.518378 2 S py
178 -1.383303 6 Cl pz 249 -1.271079 8 Cl s
Vector 65 Occ=0.000000D+00 E= 9.435799D-02
MO Center= 4.6D-02, 3.1D-02, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.386845 5 C s 51 -3.388116 2 S s
175 -3.020776 6 Cl s 52 -1.879224 2 S px
267 -1.153929 9 H s 249 -1.122585 8 Cl s
53 -1.022012 2 S py 214 1.012408 7 Cl py
80 1.001996 3 O s 141 -0.996321 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.757704D-02
MO Center= 5.8D-01, 8.0D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.463103 5 C s 212 -3.358915 7 Cl s
141 2.707324 5 C pz 249 -2.521221 8 Cl s
175 2.004419 6 Cl s 139 1.898175 5 C px
52 -1.096058 2 S px 134 -0.967325 5 C s
251 -0.866074 8 Cl py 53 -0.829583 2 S py
Vector 67 Occ=0.000000D+00 E= 1.074909D-01
MO Center= 8.4D-01, 3.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.758199 5 C pz 212 -4.642450 7 Cl s
175 4.385217 6 Cl s 51 -1.666691 2 S s
138 1.656983 5 C s 252 -1.619871 8 Cl pz
215 1.555715 7 Cl pz 54 -1.483830 2 S pz
213 -1.150584 7 Cl px 214 1.092788 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.119259D-01
MO Center= 1.1D+00, 1.7D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.228222 5 C s 249 -10.086377 8 Cl s
139 8.977375 5 C px 212 -6.540350 7 Cl s
51 6.339984 2 S s 175 -5.588454 6 Cl s
140 4.194356 5 C py 251 -2.340647 8 Cl py
250 2.221890 8 Cl px 134 -2.174180 5 C s
Vector 69 Occ=0.000000D+00 E= 1.149820D-01
MO Center= 5.3D-01, -9.6D-02, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.923564 5 C s 175 -7.922867 6 Cl s
139 -3.629050 5 C px 141 -3.522365 5 C pz
140 3.238733 5 C py 51 -2.826871 2 S s
212 -2.420836 7 Cl s 178 -2.268324 6 Cl pz
267 1.630738 9 H s 177 1.616605 6 Cl py
Vector 70 Occ=0.000000D+00 E= 1.226534D-01
MO Center= 9.1D-01, 2.4D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.305770 8 Cl s 139 -2.918419 5 C px
212 -2.014581 7 Cl s 213 2.018358 7 Cl px
141 1.911323 5 C pz 252 -1.908408 8 Cl pz
140 1.152036 5 C py 250 -0.971279 8 Cl px
176 -0.924367 6 Cl px 80 -0.905043 3 O s
Vector 71 Occ=0.000000D+00 E= 1.259954D-01
MO Center= 5.7D-01, 8.6D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.322073 6 Cl s 138 -6.743635 5 C s
141 6.015576 5 C pz 140 -2.593863 5 C py
177 -2.336330 6 Cl py 249 1.941216 8 Cl s
214 1.742674 7 Cl py 51 -1.318363 2 S s
215 -1.295815 7 Cl pz 53 -1.215785 2 S py
Vector 72 Occ=0.000000D+00 E= 1.276940D-01
MO Center= 4.7D-01, 4.4D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 9.128182 7 Cl s 138 -7.503830 5 C s
140 -5.404384 5 C py 141 -4.012436 5 C pz
249 -2.642386 8 Cl s 175 2.498969 6 Cl s
51 -2.036404 2 S s 214 -2.016706 7 Cl py
139 1.999254 5 C px 178 1.789699 6 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.304202D-01
MO Center= 2.4D-01, 3.2D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.338915 5 C s 212 -10.838660 7 Cl s
175 -9.522059 6 Cl s 249 -8.914309 8 Cl s
178 -2.951472 6 Cl pz 140 2.801021 5 C py
51 2.646637 2 S s 109 -2.442710 4 O s
250 2.446890 8 Cl px 215 2.425269 7 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.500861D-01
MO Center= 5.7D-01, 2.7D-01, -4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.826383 5 C s 212 -6.826645 7 Cl s
249 -6.090902 8 Cl s 139 4.141520 5 C px
175 -3.980996 6 Cl s 51 -2.968738 2 S s
214 1.948251 7 Cl py 215 1.916752 7 Cl pz
140 -1.813581 5 C py 109 -1.746447 4 O s
Vector 75 Occ=0.000000D+00 E= 1.617660D-01
MO Center= 2.7D-01, 2.9D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.453482 5 C s 212 -7.227116 7 Cl s
249 -3.548053 8 Cl s 159 -2.461199 6 Cl s
215 2.444746 7 Cl pz 109 -1.987200 4 O s
175 1.761680 6 Cl s 178 1.571220 6 Cl pz
196 1.530903 7 Cl s 49 -1.448136 2 S py
Vector 76 Occ=0.000000D+00 E= 1.752063D-01
MO Center= 2.7D-01, -1.9D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 21.530251 8 Cl s 138 -18.617065 5 C s
139 -9.228601 5 C px 140 5.768238 5 C py
250 -5.788211 8 Cl px 51 4.979547 2 S s
212 -4.217119 7 Cl s 233 -2.715240 8 Cl s
14 -2.218861 1 O s 251 2.228513 8 Cl py
Vector 77 Occ=0.000000D+00 E= 1.861498D-01
MO Center= -1.1D+00, -4.2D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.076655 5 C s 175 -19.791381 6 Cl s
212 -15.995807 7 Cl s 140 10.320716 5 C py
109 -4.884517 4 O s 139 -4.850175 5 C px
178 -4.701546 6 Cl pz 51 -4.635782 2 S s
215 3.760994 7 Cl pz 249 -3.031748 8 Cl s
Vector 78 Occ=0.000000D+00 E= 1.898056D-01
MO Center= -1.1D+00, -8.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 7.895152 6 Cl s 139 7.468773 5 C px
249 -5.933028 8 Cl s 212 -5.505446 7 Cl s
141 4.012534 5 C pz 35 -3.513832 2 S s
109 2.418606 4 O s 177 -2.034485 6 Cl py
178 1.958658 6 Cl pz 14 1.768140 1 O s
Vector 79 Occ=0.000000D+00 E= 2.101561D-01
MO Center= -3.1D-01, -1.3D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -11.682427 8 Cl s 139 11.419630 5 C px
109 4.280047 4 O s 138 4.152455 5 C s
212 4.109584 7 Cl s 141 -3.350209 5 C pz
175 -2.447597 6 Cl s 51 2.076074 2 S s
213 -2.035801 7 Cl px 251 -1.810764 8 Cl py
Vector 80 Occ=0.000000D+00 E= 2.267944D-01
MO Center= -1.7D+00, -5.6D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.100445 5 C s 212 -8.099792 7 Cl s
140 5.939529 5 C py 175 -4.726528 6 Cl s
35 4.230261 2 S s 109 -3.821005 4 O s
52 -2.755917 2 S px 134 2.732737 5 C s
111 -2.511294 4 O py 215 1.926849 7 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.295445D-01
MO Center= -1.6D+00, -9.4D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.170103 5 C s 249 -3.682007 8 Cl s
140 -2.841512 5 C py 141 2.448232 5 C pz
212 -2.177276 7 Cl s 81 -1.576279 3 O px
109 -1.519436 4 O s 53 1.497785 2 S py
250 1.297331 8 Cl px 54 -1.248200 2 S pz
Vector 82 Occ=0.000000D+00 E= 2.381832D-01
MO Center= -9.3D-01, -5.0D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.492749 5 C s 175 -16.501884 6 Cl s
212 -12.774014 7 Cl s 139 -10.757013 5 C px
140 7.883461 5 C py 51 -6.485541 2 S s
249 5.670470 8 Cl s 178 -3.897814 6 Cl pz
134 -3.141936 5 C s 49 -2.601954 2 S py
Vector 83 Occ=0.000000D+00 E= 2.490759D-01
MO Center= -2.1D+00, -5.3D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.670737 5 C s 175 -8.250594 6 Cl s
109 -5.505676 4 O s 80 -4.184311 3 O s
140 3.849922 5 C py 267 3.760748 9 H s
134 3.245255 5 C s 83 3.068920 3 O pz
212 -3.033790 7 Cl s 35 2.521500 2 S s
Vector 84 Occ=0.000000D+00 E= 2.504662D-01
MO Center= -1.6D+00, -2.9D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.624138 5 C s 212 -10.569376 7 Cl s
249 -9.373999 8 Cl s 175 -8.488718 6 Cl s
139 4.474682 5 C px 140 4.253612 5 C py
134 -3.392635 5 C s 215 2.643646 7 Cl pz
16 -1.853496 1 O py 251 -1.757935 8 Cl py
Vector 85 Occ=0.000000D+00 E= 2.566931D-01
MO Center= -1.5D+00, -6.4D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.071001 5 C s 249 8.749720 8 Cl s
51 -8.409650 2 S s 212 -8.279037 7 Cl s
139 -7.613668 5 C px 140 6.335042 5 C py
175 -6.047172 6 Cl s 80 -5.171144 3 O s
48 -3.745235 2 S px 110 -3.196476 4 O px
Vector 86 Occ=0.000000D+00 E= 2.755331D-01
MO Center= -1.1D+00, -4.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.932599 5 C s 212 -13.619478 7 Cl s
175 -11.904305 6 Cl s 51 -7.442040 2 S s
140 5.999602 5 C py 249 -5.722313 8 Cl s
267 3.197200 9 H s 139 -3.121667 5 C px
215 2.965493 7 Cl pz 178 -2.835497 6 Cl pz
Vector 87 Occ=0.000000D+00 E= 2.811799D-01
MO Center= -1.5D+00, -6.2D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.921154 5 C s 249 -10.088707 8 Cl s
51 -9.430777 2 S s 14 7.855109 1 O s
140 -5.294462 5 C py 109 -4.761515 4 O s
175 4.286489 6 Cl s 48 4.064943 2 S px
212 -3.648836 7 Cl s 141 3.518207 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.982365D-01
MO Center= -5.0D-01, -5.9D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.906408 5 C s 175 -9.853239 6 Cl s
141 -6.967481 5 C pz 51 -3.020145 2 S s
139 -3.020906 5 C px 112 2.661449 4 O pz
267 2.251122 9 H s 177 2.200495 6 Cl py
14 -1.703749 1 O s 212 1.631500 7 Cl s
Vector 89 Occ=0.000000D+00 E= 3.043164D-01
MO Center= -1.4D-01, -1.0D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 46.923618 5 C s 175 -14.138554 6 Cl s
212 -13.662592 7 Cl s 249 -12.464347 8 Cl s
109 -5.649039 4 O s 51 -5.602984 2 S s
14 -4.348153 1 O s 50 -4.131641 2 S pz
250 3.213176 8 Cl px 110 -3.175482 4 O px
Vector 90 Occ=0.000000D+00 E= 3.100292D-01
MO Center= -9.2D-01, -2.8D-01, 2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.232630 5 C s 249 -6.821823 8 Cl s
212 -6.729219 7 Cl s 175 -3.600991 6 Cl s
110 -3.330946 4 O px 139 3.116953 5 C px
109 -3.088204 4 O s 14 -2.779180 1 O s
80 2.356803 3 O s 134 2.349962 5 C s
Vector 91 Occ=0.000000D+00 E= 3.137352D-01
MO Center= -1.0D+00, -1.1D+00, 4.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.253241 7 Cl s 138 -5.934133 5 C s
51 -5.653101 2 S s 141 -5.585729 5 C pz
80 5.321044 3 O s 249 3.715412 8 Cl s
109 3.638392 4 O s 175 -3.160947 6 Cl s
139 -2.741605 5 C px 50 -2.444022 2 S pz
Vector 92 Occ=0.000000D+00 E= 3.309420D-01
MO Center= -7.5D-01, -5.8D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.647719 5 C s 80 -12.701094 3 O s
212 -10.871972 7 Cl s 139 -9.491099 5 C px
175 -9.230935 6 Cl s 249 9.035134 8 Cl s
140 6.468962 5 C py 49 -4.869327 2 S py
110 -3.896243 4 O px 35 3.224618 2 S s
Vector 93 Occ=0.000000D+00 E= 3.420320D-01
MO Center= 7.8D-01, 3.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -5.184823 5 C py 51 -5.032189 2 S s
14 4.929904 1 O s 139 4.285363 5 C px
249 -3.791861 8 Cl s 212 3.518079 7 Cl s
141 -2.976864 5 C pz 233 -2.299757 8 Cl s
196 1.968382 7 Cl s 175 1.650481 6 Cl s
Vector 94 Occ=0.000000D+00 E= 3.448929D-01
MO Center= 6.6D-01, 6.5D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.862858 3 O s 212 2.867977 7 Cl s
159 2.721852 6 Cl s 196 -2.214575 7 Cl s
51 -1.965404 2 S s 175 -1.955408 6 Cl s
215 -1.808570 7 Cl pz 178 -1.660702 6 Cl pz
140 -1.599909 5 C py 14 1.352620 1 O s
Vector 95 Occ=0.000000D+00 E= 3.707602D-01
MO Center= -5.5D-01, -1.0D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.988181 7 Cl s 249 -6.512327 8 Cl s
139 5.498304 5 C px 134 5.393254 5 C s
140 -4.949755 5 C py 51 -4.327504 2 S s
141 -4.010623 5 C pz 138 -3.325491 5 C s
14 3.123643 1 O s 110 -2.922985 4 O px
Vector 96 Occ=0.000000D+00 E= 3.800094D-01
MO Center= 7.1D-01, -1.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.454303 5 C s 175 -8.883938 6 Cl s
109 -6.884358 4 O s 14 5.434807 1 O s
212 -5.234543 7 Cl s 140 3.783017 5 C py
139 -3.226057 5 C px 51 -2.933593 2 S s
50 2.605855 2 S pz 233 2.050015 8 Cl s
Vector 97 Occ=0.000000D+00 E= 3.898851D-01
MO Center= -5.2D-01, 4.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.006030 5 C s 134 9.551101 5 C s
249 -5.722156 8 Cl s 51 -5.348189 2 S s
159 -3.063919 6 Cl s 212 -2.752650 7 Cl s
130 -2.625784 5 C s 110 -2.206188 4 O px
175 -2.138482 6 Cl s 139 1.912960 5 C px
Vector 98 Occ=0.000000D+00 E= 3.964496D-01
MO Center= -2.2D-01, -1.2D-01, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.829557 5 C s 175 -15.256787 6 Cl s
212 -14.108912 7 Cl s 109 -11.476327 4 O s
139 -9.593536 5 C px 134 7.088648 5 C s
140 6.518175 5 C py 267 -3.730240 9 H s
49 -3.569751 2 S py 196 -2.776120 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.107811D-01
MO Center= 4.7D-01, 5.1D-01, 1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.676229 5 C s 134 5.419393 5 C s
175 -4.120683 6 Cl s 109 -3.260968 4 O s
249 -2.936281 8 Cl s 80 -2.534146 3 O s
141 -2.126434 5 C pz 212 -1.866854 7 Cl s
14 1.658862 1 O s 35 1.545837 2 S s
Vector 100 Occ=0.000000D+00 E= 4.129526D-01
MO Center= 1.7D-01, 4.9D-01, 5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.370284 5 C s 212 -7.206637 7 Cl s
80 -6.372743 3 O s 139 -5.414473 5 C px
249 3.834269 8 Cl s 141 2.807164 5 C pz
49 -2.564366 2 S py 50 2.398607 2 S pz
109 -2.360553 4 O s 140 2.226238 5 C py
Vector 101 Occ=0.000000D+00 E= 4.276168D-01
MO Center= 1.5D+00, 2.7D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.766024 5 C s 134 4.616743 5 C s
212 -4.278275 7 Cl s 109 -3.674964 4 O s
80 -2.943098 3 O s 14 2.627130 1 O s
249 -2.574525 8 Cl s 159 -2.487812 6 Cl s
51 -2.126366 2 S s 111 -1.699825 4 O py
Vector 102 Occ=0.000000D+00 E= 4.312729D-01
MO Center= 1.6D+00, 1.9D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.209670 8 Cl s 196 1.954777 7 Cl s
139 -1.684257 5 C px 80 -1.538115 3 O s
105 -1.286883 4 O s 247 1.257498 8 Cl py
248 1.263705 8 Cl pz 138 -1.206220 5 C s
137 -1.137844 5 C pz 233 1.111826 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.380947D-01
MO Center= 1.1D+00, 4.0D-01, -7.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.126905 8 Cl s 138 4.799008 5 C s
139 3.059045 5 C px 175 -1.915538 6 Cl s
134 1.867709 5 C s 51 1.845059 2 S s
233 1.556611 8 Cl s 250 1.273886 8 Cl px
174 -1.205199 6 Cl pz 141 -1.154976 5 C pz
Vector 104 Occ=0.000000D+00 E= 4.388853D-01
MO Center= 1.2D+00, 6.1D-01, 6.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.815028 5 C s 249 -4.176393 8 Cl s
134 2.846207 5 C s 139 2.390358 5 C px
212 -1.624250 7 Cl s 213 -1.317303 7 Cl px
233 1.323374 8 Cl s 209 1.288737 7 Cl px
35 -1.120235 2 S s 250 1.087558 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.424366D-01
MO Center= 9.1D-01, 2.2D-01, 2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.151436 5 C s 110 -2.726404 4 O px
139 2.733356 5 C px 249 -2.535162 8 Cl s
267 2.136825 9 H s 109 2.119797 4 O s
49 1.781495 2 S py 50 -1.610830 2 S pz
233 -1.579560 8 Cl s 14 -1.448608 1 O s
Vector 106 Occ=0.000000D+00 E= 4.503170D-01
MO Center= 6.1D-01, 5.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.632589 5 C s 134 4.365419 5 C s
212 -3.284190 7 Cl s 35 -3.154449 2 S s
14 2.729555 1 O s 249 -2.389035 8 Cl s
51 -2.211163 2 S s 267 1.645039 9 H s
80 -1.598197 3 O s 111 -1.590663 4 O py
Vector 107 Occ=0.000000D+00 E= 4.667637D-01
MO Center= 4.7D-01, 4.4D-01, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.644030 5 C s 14 5.978430 1 O s
134 5.452797 5 C s 109 -4.664115 4 O s
212 -4.207228 7 Cl s 249 -3.137385 8 Cl s
50 2.945266 2 S pz 35 -2.701228 2 S s
196 2.372247 7 Cl s 80 -2.203977 3 O s
Vector 108 Occ=0.000000D+00 E= 4.767433D-01
MO Center= 1.7D-01, 1.6D-01, -9.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.829853 3 O s 14 5.027770 1 O s
249 -4.690934 8 Cl s 35 -4.553607 2 S s
139 4.318253 5 C px 212 3.800817 7 Cl s
267 -3.077335 9 H s 138 -2.779013 5 C s
159 2.765442 6 Cl s 48 2.729806 2 S px
Vector 109 Occ=0.000000D+00 E= 4.781317D-01
MO Center= -6.8D-02, 2.6D-01, -7.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.367007 8 Cl s 139 -3.831656 5 C px
267 2.337184 9 H s 212 -2.222724 7 Cl s
159 2.047455 6 Cl s 35 -2.018369 2 S s
138 -2.012107 5 C s 111 1.430826 4 O py
80 -1.356067 3 O s 134 -1.362810 5 C s
Vector 110 Occ=0.000000D+00 E= 4.807015D-01
MO Center= 1.0D+00, 3.1D-01, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.792741 8 Cl s 14 -5.074147 1 O s
138 -4.832989 5 C s 51 4.306915 2 S s
175 -3.499627 6 Cl s 109 3.189240 4 O s
140 2.733142 5 C py 134 -2.510895 5 C s
50 -2.325373 2 S pz 139 -2.278575 5 C px
Vector 111 Occ=0.000000D+00 E= 4.913708D-01
MO Center= 5.5D-01, 3.0D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.938365 5 C s 212 -7.936979 7 Cl s
175 -7.875875 6 Cl s 140 5.623729 5 C py
35 -3.878628 2 S s 233 -3.090989 8 Cl s
196 -2.238667 7 Cl s 134 -1.856842 5 C s
105 -1.681285 4 O s 178 -1.667301 6 Cl pz
Vector 112 Occ=0.000000D+00 E= 5.003151D-01
MO Center= 4.0D-01, -1.7D-01, -4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.981796 7 Cl s 138 -6.298709 5 C s
140 -3.480953 5 C py 80 3.314470 3 O s
35 -2.825315 2 S s 159 2.250807 6 Cl s
139 2.194704 5 C px 109 2.046243 4 O s
50 -2.001661 2 S pz 267 2.006787 9 H s
center of mass
--------------
x = -0.02642776 y = 0.06250152 z = -0.02378237
moments of inertia (a.u.)
------------------
1388.358978937672 -439.934519352515 95.366375670736
-439.934519352515 2570.295679522988 95.296040639158
95.366375670736 95.296040639158 2584.017865842152
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.691822 3.741607 3.741607 -8.175037
1 0 1 0 -0.567679 -1.308877 -1.308877 2.050074
1 0 0 1 0.421511 0.891177 0.891177 -1.360843
2 2 0 0 -52.547622 -496.280692 -496.280692 940.013761
2 1 1 0 2.322587 -113.621509 -113.621509 229.565606
2 1 0 1 -2.577066 23.648175 23.648175 -49.873417
2 0 2 0 -50.204619 -202.922321 -202.922321 355.640023
2 0 1 1 -0.346827 25.138347 25.138347 -50.623520
2 0 0 2 -56.609915 -196.799025 -196.799025 336.988135
Line search:
step= 1.00 grad=-4.9D-04 hess= 1.0D-04 energy= -2043.315256 mode=downhill
new step= 2.36 predicted energy= -2043.315449
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.47703863 -0.63584408 -1.04752756
2 S 16.0000 -1.90830260 -0.37767369 0.25701578
3 O 8.0000 -2.16735340 -1.66112946 1.19243801
4 O 8.0000 -0.14857248 -0.78862920 0.05864946
5 C 6.0000 0.75347299 0.20049537 -0.08023644
6 Cl 17.0000 0.45996181 1.23997603 -1.53438737
7 Cl 17.0000 0.81430653 1.29046712 1.37709702
8 Cl 17.0000 2.35455581 -0.58955608 -0.25368387
9 H 1.0000 -2.24006411 -2.47243132 0.66756773
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 781.5029735096
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.2705674735 1.8859845937 -2.0025066629
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 128.8
Time prior to 1st pass: 128.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3118858860 -2.82D+03 9.29D-04 2.11D-02 129.8
d= 0,ls=0.0,diis 2 -2043.3153905986 -3.50D-03 1.75D-04 4.67D-04 130.8
d= 0,ls=0.0,diis 3 -2043.3153627338 2.79D-05 9.44D-05 9.62D-04 131.8
d= 0,ls=0.0,diis 4 -2043.3154433292 -8.06D-05 3.08D-05 1.22D-04 132.8
d= 0,ls=0.0,diis 5 -2043.3154533972 -1.01D-05 1.01D-05 1.11D-05 133.9
d= 0,ls=0.0,diis 6 -2043.3154542915 -8.94D-07 4.22D-06 1.73D-06 134.9
Total DFT energy = -2043.315454291480
One electron energy = -4375.027848460567
Coulomb energy = 1692.231820191567
Exchange-Corr. energy = -142.022399532079
Nuclear repulsion energy = 781.502973509599
Numeric. integr. density = 97.999999435019
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.094125D+00
MO Center= -1.9D+00, -3.8D-01, 2.6D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.558068 2 S py 41 0.432835 2 S pz
37 0.298889 2 S py 38 0.231884 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174924D+00
MO Center= -1.8D+00, -9.8D-01, 2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331587 2 S s 72 0.320675 3 O s
6 0.258187 1 O s 76 0.200835 3 O s
101 0.193260 4 O s 33 -0.184899 2 S s
10 0.164896 1 O s
Vector 26 Occ=2.000000D+00 E=-1.110057D+00
MO Center= -3.4D-01, -6.5D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.435945 4 O s 105 0.281465 4 O s
130 0.234598 5 C s 72 -0.218793 3 O s
Vector 27 Occ=2.000000D+00 E=-1.080341D+00
MO Center= -2.2D+00, -1.0D+00, -4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400670 1 O s 72 -0.354946 3 O s
10 0.226543 1 O s 76 -0.212450 3 O s
Vector 28 Occ=2.000000D+00 E=-9.183886D-01
MO Center= 9.4D-01, 3.5D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.335601 8 Cl s 158 0.316775 6 Cl s
195 0.304739 7 Cl s 130 0.266328 5 C s
101 -0.205351 4 O s 231 -0.190152 8 Cl s
157 -0.177561 6 Cl s 194 -0.171471 7 Cl s
138 -0.153265 5 C s
Vector 29 Occ=2.000000D+00 E=-8.499194D-01
MO Center= 1.5D+00, 1.3D-01, -3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.555679 8 Cl s 158 -0.353588 6 Cl s
231 -0.306233 8 Cl s 195 -0.256998 7 Cl s
233 0.198061 8 Cl s 157 0.196229 6 Cl s
230 -0.169060 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.462864D-01
MO Center= 6.8D-01, 1.1D+00, 9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.532671 7 Cl s 158 -0.463995 6 Cl s
194 -0.296691 7 Cl s 157 0.258256 6 Cl s
196 0.207380 7 Cl s 159 -0.179702 6 Cl s
193 -0.163948 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.555350D-01
MO Center= -1.5D+00, -9.1D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.479121 2 S s 33 -0.232295 2 S s
6 -0.214944 1 O s 74 0.177920 3 O py
232 0.161448 8 Cl s 10 -0.159169 1 O s
35 0.152054 2 S s
Vector 32 Occ=2.000000D+00 E=-6.539608D-01
MO Center= -4.5D-01, -5.8D-01, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.328468 5 C s 232 -0.205360 8 Cl s
138 -0.179560 5 C s 74 0.177973 3 O py
102 0.167075 4 O px 195 -0.159467 7 Cl s
45 -0.157868 2 S px
Vector 33 Occ=2.000000D+00 E=-5.863903D-01
MO Center= -7.2D-01, -2.0D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.245900 5 C s 34 0.204715 2 S s
138 -0.184548 5 C s 158 -0.180249 6 Cl s
74 -0.177573 3 O py 10 -0.172917 1 O s
195 -0.153570 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.511337D-01
MO Center= -9.6D-01, -2.8D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.358289 5 C s 10 -0.234755 1 O s
34 0.208797 2 S s 6 -0.175714 1 O s
130 -0.164520 5 C s 45 -0.155418 2 S px
46 0.156016 2 S py
Vector 35 Occ=2.000000D+00 E=-5.348622D-01
MO Center= -9.0D-01, -7.2D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.202184 2 S py 75 0.187678 3 O pz
76 0.158234 3 O s
Vector 36 Occ=2.000000D+00 E=-5.156111D-01
MO Center= 4.0D-01, 3.6D-01, -7.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.236535 5 C pz 104 0.191919 4 O pz
170 0.171989 6 Cl py 108 0.169321 4 O pz
207 -0.168355 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.015372D-01
MO Center= -4.3D-01, -6.8D-01, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.240052 5 C s 75 0.203316 3 O pz
243 -0.197331 8 Cl px 46 0.194794 2 S py
131 0.174057 5 C px 79 0.158449 3 O pz
233 -0.156966 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.526190D-01
MO Center= -7.8D-01, -5.1D-01, 8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.223920 4 O s 45 0.206713 2 S px
73 0.177649 3 O px 101 -0.170514 4 O s
77 0.160632 3 O px 103 0.159854 4 O py
132 -0.159062 5 C py
Vector 39 Occ=2.000000D+00 E=-4.472004D-01
MO Center= -2.0D+00, -6.3D-01, -6.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.234204 1 O px 47 -0.213106 2 S pz
11 0.192592 1 O px 76 0.186154 3 O s
3 0.158947 1 O px 75 0.159134 3 O pz
46 -0.156501 2 S py 9 0.150233 1 O pz
Vector 40 Occ=2.000000D+00 E=-4.170012D-01
MO Center= -1.4D+00, -1.0D+00, 4.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.326639 3 O px 77 0.304102 3 O px
69 0.224209 3 O px 138 0.203842 5 C s
Vector 41 Occ=2.000000D+00 E=-3.917611D-01
MO Center= -6.2D-01, -2.8D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.179072 6 Cl px 104 0.163265 4 O pz
8 -0.162437 1 O py 108 0.155582 4 O pz
12 -0.152882 1 O py
Vector 42 Occ=2.000000D+00 E=-3.720187D-01
MO Center= 5.4D-01, 4.8D-02, 3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.314221 7 Cl px 244 0.203998 8 Cl py
197 -0.197398 7 Cl px 209 0.195496 7 Cl px
243 0.172727 8 Cl px 245 0.150430 8 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.620053D-01
MO Center= 8.7D-02, -2.3D-02, -5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.281758 6 Cl px 245 -0.215773 8 Cl pz
138 -0.181387 5 C s 160 -0.176141 6 Cl px
172 0.168557 6 Cl px 8 0.158714 1 O py
244 0.156944 8 Cl py 12 0.151211 1 O py
Vector 44 Occ=2.000000D+00 E=-3.594676D-01
MO Center= 3.1D-01, 8.4D-01, -9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.327898 6 Cl py 207 0.328481 7 Cl py
161 -0.204865 6 Cl py 198 -0.204969 7 Cl py
210 0.201068 7 Cl py 173 0.199589 6 Cl py
167 0.154456 6 Cl py 204 0.154620 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.479371D-01
MO Center= 4.0D-01, 3.9D-02, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.255618 6 Cl pz 104 0.241869 4 O pz
245 0.241403 8 Cl pz 108 0.239563 4 O pz
208 0.219245 7 Cl pz 100 0.167101 4 O pz
162 -0.163460 6 Cl pz 248 0.162038 8 Cl pz
175 0.157958 6 Cl s 174 0.152027 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.328189D-01
MO Center= -2.5D-01, 1.6D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.281273 6 Cl px 206 0.213123 7 Cl px
35 0.204393 2 S s 244 -0.198402 8 Cl py
172 0.190265 6 Cl px 160 -0.173366 6 Cl px
8 -0.172096 1 O py 34 0.171661 2 S s
12 -0.168443 1 O py
Vector 47 Occ=2.000000D+00 E=-3.253412D-01
MO Center= 9.9D-01, -5.5D-02, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.347920 8 Cl py 206 -0.264659 7 Cl px
247 0.233036 8 Cl py 235 -0.213521 8 Cl py
243 0.190256 8 Cl px 209 -0.182846 7 Cl px
197 0.162913 7 Cl px 241 0.162407 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.221655D-01
MO Center= 4.7D-01, 5.6D-01, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286168 6 Cl px 170 0.219513 6 Cl py
172 0.194307 6 Cl px 207 -0.181400 7 Cl py
160 -0.175284 6 Cl px 208 0.173690 7 Cl pz
245 0.167970 8 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.146329D-01
MO Center= 1.1D+00, 6.6D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.342546 8 Cl pz 207 0.236112 7 Cl py
170 -0.234296 6 Cl py 248 0.235285 8 Cl pz
206 -0.215851 7 Cl px 236 -0.208674 8 Cl pz
171 -0.202433 6 Cl pz 169 0.166789 6 Cl px
208 -0.161740 7 Cl pz 210 0.161196 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.445891D-02
MO Center= -1.5D+00, -2.8D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.058806 5 C s 48 -0.767508 2 S px
45 -0.517211 2 S px 212 -0.506679 7 Cl s
175 -0.483943 6 Cl s 80 -0.439533 3 O s
109 0.395683 4 O s 140 0.296767 5 C py
42 -0.252096 2 S px 110 -0.228551 4 O px
Vector 51 Occ=0.000000D+00 E=-6.381900D-02
MO Center= 1.1D+00, 4.1D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.255236 5 C s 249 -1.649941 8 Cl s
175 -1.420803 6 Cl s 212 -1.380452 7 Cl s
134 0.730711 5 C s 139 0.673837 5 C px
130 0.489329 5 C s 140 0.474687 5 C py
250 0.465742 8 Cl px 215 0.430827 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.089000D-02
MO Center= -1.4D+00, -8.0D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.032260 5 C s 212 -0.989443 7 Cl s
80 0.827345 3 O s 14 -0.717555 1 O s
50 -0.714205 2 S pz 268 -0.624032 9 H s
249 0.541750 8 Cl s 140 0.527404 5 C py
51 0.473705 2 S s 175 -0.467749 6 Cl s
Vector 53 Occ=0.000000D+00 E=-1.838377D-02
MO Center= -1.1D+00, -1.0D+00, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.936566 9 H s 175 0.670561 6 Cl s
141 0.542363 5 C pz 14 -0.511544 1 O s
212 -0.491250 7 Cl s 50 -0.483917 2 S pz
267 0.436751 9 H s 137 0.377789 5 C pz
35 0.305654 2 S s 82 0.291746 3 O py
Vector 54 Occ=0.000000D+00 E=-1.488309D-02
MO Center= 3.2D-01, -1.7D-01, -2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.576527 6 Cl s 249 -1.375554 8 Cl s
138 -1.189580 5 C s 139 0.984921 5 C px
140 -0.832062 5 C py 109 0.612005 4 O s
212 0.588526 7 Cl s 178 0.584598 6 Cl pz
268 -0.527399 9 H s 250 0.482108 8 Cl px
Vector 55 Occ=0.000000D+00 E= 2.696903D-03
MO Center= -6.7D-01, 3.2D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.824048 7 Cl s 249 -1.767964 8 Cl s
139 1.093299 5 C px 140 -1.014984 5 C py
14 -0.908935 1 O s 141 -0.845658 5 C pz
50 -0.785954 2 S pz 80 0.716903 3 O s
250 0.645343 8 Cl px 215 -0.600896 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.529122D-02
MO Center= 2.9D-03, 8.7D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.977993 8 Cl s 139 -2.305370 5 C px
51 -1.950551 2 S s 138 -1.535567 5 C s
140 1.340119 5 C py 175 -1.127155 6 Cl s
250 -1.029937 8 Cl px 134 0.971970 5 C s
53 -0.570639 2 S py 214 -0.510353 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.961697D-02
MO Center= -1.1D+00, -6.5D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.453332 5 C s 139 -1.970550 5 C px
249 1.772181 8 Cl s 52 -1.569000 2 S px
212 -1.539800 7 Cl s 175 -1.485104 6 Cl s
35 1.259265 2 S s 140 0.985691 5 C py
109 -0.887726 4 O s 250 -0.885220 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.121790D-02
MO Center= -4.7D-01, -1.3D-01, -4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.585755 5 C s 51 1.041428 2 S s
35 0.917159 2 S s 139 -0.833567 5 C px
268 -0.825908 9 H s 14 -0.795489 1 O s
49 -0.675206 2 S py 178 -0.674014 6 Cl pz
109 -0.626136 4 O s 175 -0.519980 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.987982D-02
MO Center= 4.0D-01, 1.7D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.636013 7 Cl s 175 1.577155 6 Cl s
138 1.506385 5 C s 51 -1.035671 2 S s
141 0.997951 5 C pz 178 0.962576 6 Cl pz
54 0.875109 2 S pz 177 -0.774000 6 Cl py
267 -0.759346 9 H s 139 -0.736545 5 C px
Vector 60 Occ=0.000000D+00 E= 5.809312D-02
MO Center= 2.8D-01, 4.3D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.341188 7 Cl s 249 -1.884772 8 Cl s
51 1.571354 2 S s 139 1.434818 5 C px
214 -1.158885 7 Cl py 215 -1.030678 7 Cl pz
141 -1.017680 5 C pz 52 -0.920829 2 S px
48 0.865852 2 S px 251 -0.803468 8 Cl py
Vector 61 Occ=0.000000D+00 E= 6.444071D-02
MO Center= 5.5D-01, -3.5D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.299766 5 C s 51 -5.705175 2 S s
139 -4.207626 5 C px 175 -2.928225 6 Cl s
212 -2.599418 7 Cl s 52 -2.130375 2 S px
14 1.854587 1 O s 249 1.293593 8 Cl s
268 0.939547 9 H s 140 0.928351 5 C py
Vector 62 Occ=0.000000D+00 E= 7.036637D-02
MO Center= -1.2D+00, -8.8D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.708737 2 S s 138 -2.140609 5 C s
268 -1.702190 9 H s 53 -1.662638 2 S py
54 -1.289877 2 S pz 80 -0.927359 3 O s
212 0.919002 7 Cl s 14 -0.891932 1 O s
48 0.818743 2 S px 110 0.744326 4 O px
Vector 63 Occ=0.000000D+00 E= 7.934211D-02
MO Center= -5.3D-01, 5.1D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.614288 5 C py 138 3.595765 5 C s
212 -2.938880 7 Cl s 51 2.346079 2 S s
53 -2.205050 2 S py 175 -2.110818 6 Cl s
134 -1.471900 5 C s 178 -1.360020 6 Cl pz
215 1.253522 7 Cl pz 268 -1.058863 9 H s
Vector 64 Occ=0.000000D+00 E= 8.706002D-02
MO Center= -8.1D-01, -5.0D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.502521 5 C s 51 -4.827646 2 S s
212 -3.788112 7 Cl s 175 -2.753846 6 Cl s
140 2.714406 5 C py 268 2.131082 9 H s
53 1.621713 2 S py 215 1.524439 7 Cl pz
249 -1.493900 8 Cl s 14 1.353084 1 O s
Vector 65 Occ=0.000000D+00 E= 9.373709D-02
MO Center= 2.9D-02, -6.0D-02, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.259447 5 C s 51 -3.538754 2 S s
175 -2.430176 6 Cl s 52 -1.995951 2 S px
249 -1.506539 8 Cl s 267 -1.202777 9 H s
80 1.149629 3 O s 212 -1.081713 7 Cl s
251 -1.052487 8 Cl py 214 1.001984 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.773181D-02
MO Center= 6.3D-01, 1.5D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.746543 5 C s 212 -2.712157 7 Cl s
249 -2.568899 8 Cl s 141 2.406835 5 C pz
175 2.304567 6 Cl s 139 2.200686 5 C px
51 0.922273 2 S s 268 -0.877372 9 H s
53 -0.814808 2 S py 134 -0.717020 5 C s
Vector 67 Occ=0.000000D+00 E= 1.076681D-01
MO Center= 6.7D-01, 3.0D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.105357 5 C pz 175 4.804230 6 Cl s
212 -4.815283 7 Cl s 54 -1.685910 2 S pz
51 -1.621070 2 S s 252 -1.622032 8 Cl pz
138 1.583514 5 C s 215 1.541762 7 Cl pz
213 -1.187448 7 Cl px 214 1.082628 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.111098D-01
MO Center= 1.1D+00, 4.6D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.541466 5 C s 249 -9.965243 8 Cl s
139 9.554518 5 C px 51 6.794996 2 S s
212 -5.336942 7 Cl s 175 -3.751334 6 Cl s
140 2.990129 5 C py 52 2.087201 2 S px
251 -2.054651 8 Cl py 250 2.021029 8 Cl px
Vector 69 Occ=0.000000D+00 E= 1.146941D-01
MO Center= 7.6D-01, -1.4D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.722226 5 C s 175 -8.882327 6 Cl s
212 -4.153437 7 Cl s 140 4.056503 5 C py
141 -3.302484 5 C pz 178 -2.406448 6 Cl pz
215 1.982574 7 Cl pz 177 1.737109 6 Cl py
51 -1.447728 2 S s 267 1.428394 9 H s
Vector 70 Occ=0.000000D+00 E= 1.223848D-01
MO Center= 1.0D+00, 2.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.389376 5 C s 212 -3.150706 7 Cl s
213 1.993027 7 Cl px 139 -1.979567 5 C px
252 -1.901572 8 Cl pz 140 1.773443 5 C py
249 1.630780 8 Cl s 141 1.403583 5 C pz
215 1.090070 7 Cl pz 80 -1.060624 3 O s
Vector 71 Occ=0.000000D+00 E= 1.256421D-01
MO Center= 4.7D-01, 8.2D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.389311 5 C s 175 -9.435265 6 Cl s
141 -5.700982 5 C pz 140 3.247206 5 C py
249 -2.413877 8 Cl s 177 2.259772 6 Cl py
51 1.569753 2 S s 215 1.536279 7 Cl pz
53 1.422985 2 S py 178 -1.390261 6 Cl pz
Vector 72 Occ=0.000000D+00 E= 1.266487D-01
MO Center= 4.2D-01, 7.5D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.249416 5 C s 212 -12.022600 7 Cl s
140 5.418467 5 C py 141 5.188360 5 C pz
175 -3.701765 6 Cl s 214 2.752286 7 Cl py
178 -2.366833 6 Cl pz 51 2.253809 2 S s
215 1.859898 7 Cl pz 80 -1.519857 3 O s
Vector 73 Occ=0.000000D+00 E= 1.311951D-01
MO Center= 1.5D-01, -2.3D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.407289 5 C s 249 -10.263565 8 Cl s
175 -7.929972 6 Cl s 212 -7.871813 7 Cl s
139 3.295323 5 C px 250 2.901077 8 Cl px
178 -2.272524 6 Cl pz 51 2.075912 2 S s
109 -2.029936 4 O s 215 1.798804 7 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.482153D-01
MO Center= 5.5D-01, 2.1D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.432555 5 C s 249 -5.974900 8 Cl s
212 -5.347131 7 Cl s 139 4.122140 5 C px
51 -3.414992 2 S s 140 -2.819480 5 C py
175 -2.816972 6 Cl s 214 1.740685 7 Cl py
176 -1.619574 6 Cl px 215 1.613915 7 Cl pz
Vector 75 Occ=0.000000D+00 E= 1.613067D-01
MO Center= 3.2D-01, 2.8D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.917858 5 C s 212 -6.555482 7 Cl s
249 -5.483819 8 Cl s 159 -2.476752 6 Cl s
175 2.381203 6 Cl s 215 2.269506 7 Cl pz
250 1.930258 8 Cl px 178 1.723948 6 Cl pz
109 -1.706116 4 O s 196 1.445172 7 Cl s
Vector 76 Occ=0.000000D+00 E= 1.738797D-01
MO Center= 2.2D-01, -9.9D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 19.935409 8 Cl s 138 -12.128986 5 C s
139 -8.924286 5 C px 212 -7.332641 7 Cl s
140 6.801722 5 C py 250 -5.358029 8 Cl px
51 4.770936 2 S s 233 -2.717616 8 Cl s
141 2.369614 5 C pz 196 2.153747 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.859769D-01
MO Center= -1.1D+00, -6.2D-02, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 46.603643 5 C s 175 -18.320189 6 Cl s
212 -16.607774 7 Cl s 140 9.357944 5 C py
249 -7.644146 8 Cl s 51 -5.007664 2 S s
178 -4.235231 6 Cl pz 109 -4.109480 4 O s
215 3.939231 7 Cl pz 35 -3.658998 2 S s
Vector 78 Occ=0.000000D+00 E= 1.888463D-01
MO Center= -9.7D-01, -7.8D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -12.467820 6 Cl s 138 11.384791 5 C s
139 -9.169145 5 C px 249 5.588876 8 Cl s
141 -3.771375 5 C pz 109 -3.614063 4 O s
178 -2.983539 6 Cl pz 35 2.718947 2 S s
177 2.577800 6 Cl py 140 2.335770 5 C py
Vector 79 Occ=0.000000D+00 E= 2.074011D-01
MO Center= -2.9D-01, -1.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.047054 5 C px 249 -9.887462 8 Cl s
212 5.873511 7 Cl s 109 4.467887 4 O s
141 -3.690336 5 C pz 51 2.679352 2 S s
213 -2.094330 7 Cl px 140 -1.794137 5 C py
134 -1.746999 5 C s 251 -1.641696 8 Cl py
Vector 80 Occ=0.000000D+00 E= 2.268321D-01
MO Center= -1.6D+00, -4.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.111379 5 C s 212 -10.798341 7 Cl s
175 -8.490424 6 Cl s 140 7.629411 5 C py
109 -4.743549 4 O s 35 4.706210 2 S s
52 -3.066835 2 S px 134 2.971730 5 C s
111 -2.868828 4 O py 215 2.590562 7 Cl pz
Vector 81 Occ=0.000000D+00 E= 2.294413D-01
MO Center= -1.8D+00, -1.0D+00, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.597897 5 C s 249 -5.266352 8 Cl s
140 -3.144107 5 C py 141 2.326326 5 C pz
212 -1.713765 7 Cl s 81 -1.596032 3 O px
250 1.523693 8 Cl px 139 1.442113 5 C px
175 1.389020 6 Cl s 53 1.369128 2 S py
Vector 82 Occ=0.000000D+00 E= 2.388797D-01
MO Center= -1.1D+00, -4.5D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.877299 5 C s 175 -12.057697 6 Cl s
212 -10.119141 7 Cl s 139 -8.141633 5 C px
140 5.828721 5 C py 249 4.831032 8 Cl s
51 -4.642757 2 S s 134 -4.113979 5 C s
178 -2.847453 6 Cl pz 215 2.001701 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.454831D-01
MO Center= -2.0D+00, -6.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.281698 8 Cl s 139 -6.940608 5 C px
138 -5.011464 5 C s 134 3.896670 5 C s
80 -3.845344 3 O s 51 -3.661613 2 S s
267 3.648656 9 H s 212 2.868342 7 Cl s
109 -2.633205 4 O s 82 2.306693 3 O py
Vector 84 Occ=0.000000D+00 E= 2.524561D-01
MO Center= -2.0D+00, -1.5D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.683958 5 C s 175 -9.837808 6 Cl s
212 -5.179885 7 Cl s 249 -4.975250 8 Cl s
140 4.007053 5 C py 109 -3.743906 4 O s
51 2.854153 2 S s 141 -2.608962 5 C pz
50 -2.384268 2 S pz 49 -2.181437 2 S py
Vector 85 Occ=0.000000D+00 E= 2.583819D-01
MO Center= -1.5D+00, -6.9D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.322929 5 C s 212 -13.109411 7 Cl s
175 -10.832746 6 Cl s 51 -8.668190 2 S s
140 8.165577 5 C py 139 -6.268643 5 C px
80 -4.933179 3 O s 249 4.694575 8 Cl s
48 -4.124648 2 S px 267 3.305252 9 H s
Vector 86 Occ=0.000000D+00 E= 2.750449D-01
MO Center= -1.1D+00, -2.6D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.473089 5 C s 175 -12.560169 6 Cl s
212 -12.139970 7 Cl s 140 6.191565 5 C py
249 -5.963808 8 Cl s 51 -3.657707 2 S s
178 -2.879401 6 Cl pz 215 2.767507 7 Cl pz
48 -2.491838 2 S px 267 2.496024 9 H s
Vector 87 Occ=0.000000D+00 E= 2.840875D-01
MO Center= -1.6D+00, -8.0D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.316649 5 C s 249 -11.754282 8 Cl s
51 -10.624735 2 S s 14 7.785055 1 O s
212 -6.879149 7 Cl s 109 -4.828116 4 O s
140 -3.854359 5 C py 48 3.618986 2 S px
141 3.578324 5 C pz 250 3.189655 8 Cl px
Vector 88 Occ=0.000000D+00 E= 2.977877D-01
MO Center= -3.0D-01, -5.5D-01, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.673456 5 C s 175 -9.935617 6 Cl s
141 -6.973981 5 C pz 51 -3.399888 2 S s
249 -3.210354 8 Cl s 112 2.681137 4 O pz
177 2.257254 6 Cl py 267 2.140049 9 H s
139 -2.015077 5 C px 178 -1.531263 6 Cl pz
Vector 89 Occ=0.000000D+00 E= 3.040012D-01
MO Center= 3.3D-01, -3.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 50.205876 5 C s 249 -14.896016 8 Cl s
212 -14.725049 7 Cl s 175 -13.937962 6 Cl s
109 -6.607770 4 O s 51 -5.547812 2 S s
14 -4.842927 1 O s 110 -4.199725 4 O px
50 -3.759279 2 S pz 250 3.658038 8 Cl px
Vector 90 Occ=0.000000D+00 E= 3.113358D-01
MO Center= -1.2D+00, -1.4D-01, -3.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.239177 5 C s 175 -4.129037 6 Cl s
141 -2.985796 5 C pz 134 -2.860069 5 C s
139 -2.509353 5 C px 50 -2.235459 2 S pz
110 2.214771 4 O px 51 -2.028267 2 S s
267 1.940744 9 H s 49 1.915808 2 S py
Vector 91 Occ=0.000000D+00 E= 3.138054D-01
MO Center= -1.1D+00, -1.1D+00, 4.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.260391 5 C s 212 -5.943683 7 Cl s
51 5.517794 2 S s 141 5.377306 5 C pz
80 -5.141506 3 O s 249 -4.441314 8 Cl s
109 -3.905744 4 O s 175 3.288962 6 Cl s
139 3.030342 5 C px 50 2.524325 2 S pz
Vector 92 Occ=0.000000D+00 E= 3.310100D-01
MO Center= -9.5D-01, -5.6D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.837544 3 O s 138 -12.015339 5 C s
212 8.716412 7 Cl s 139 7.484283 5 C px
249 -7.426349 8 Cl s 175 7.179301 6 Cl s
140 -5.060608 5 C py 49 4.369215 2 S py
110 3.583882 4 O px 48 2.891442 2 S px
Vector 93 Occ=0.000000D+00 E= 3.413563D-01
MO Center= 7.3D-01, 3.0D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -5.411322 5 C py 51 -5.131758 2 S s
14 5.071777 1 O s 139 4.359901 5 C px
212 3.912249 7 Cl s 249 -3.849657 8 Cl s
141 -2.964979 5 C pz 80 2.449149 3 O s
233 -2.406812 8 Cl s 196 1.845793 7 Cl s
Vector 94 Occ=0.000000D+00 E= 3.435389D-01
MO Center= 6.5D-01, 6.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.964207 5 C s 175 -3.809315 6 Cl s
159 2.671994 6 Cl s 178 -2.169942 6 Cl pz
196 -2.151888 7 Cl s 80 1.570830 3 O s
51 -1.351460 2 S s 141 1.285924 5 C pz
215 -1.279821 7 Cl pz 50 -1.228539 2 S pz
Vector 95 Occ=0.000000D+00 E= 3.676560D-01
MO Center= -5.3D-01, 9.2D-02, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 10.954132 7 Cl s 138 -8.892484 5 C s
249 -7.955830 8 Cl s 139 7.758419 5 C px
140 -6.888524 5 C py 134 5.763259 5 C s
175 5.154971 6 Cl s 51 -4.854675 2 S s
141 -4.098274 5 C pz 49 3.457667 2 S py
Vector 96 Occ=0.000000D+00 E= 3.794424D-01
MO Center= 6.8D-01, -2.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.097997 5 C s 175 -8.454805 6 Cl s
109 -6.779985 4 O s 14 5.835287 1 O s
212 -4.310001 7 Cl s 140 3.452130 5 C py
51 -3.008485 2 S s 50 2.714822 2 S pz
139 -2.683697 5 C px 141 -2.249329 5 C pz
Vector 97 Occ=0.000000D+00 E= 3.888774D-01
MO Center= -4.3D-01, 4.1D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.720806 5 C s 134 9.495188 5 C s
212 -5.129562 7 Cl s 249 -5.112234 8 Cl s
51 -4.634250 2 S s 175 -3.772114 6 Cl s
159 -3.301830 6 Cl s 109 -3.236850 4 O s
130 -2.609751 5 C s 174 -1.879926 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.969816D-01
MO Center= -4.7D-01, -1.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.128776 5 C s 175 -14.417540 6 Cl s
212 -12.661090 7 Cl s 109 -10.418782 4 O s
139 -9.094133 5 C px 134 6.337110 5 C s
140 6.024137 5 C py 267 -3.407761 9 H s
49 -3.343733 2 S py 196 -2.710958 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.088014D-01
MO Center= 5.6D-01, 5.7D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.039432 5 C s 175 -5.878547 6 Cl s
134 5.582210 5 C s 109 -4.860519 4 O s
212 -4.507786 7 Cl s 80 -3.903911 3 O s
14 2.370703 1 O s 140 2.096596 5 C py
249 -1.904539 8 Cl s 139 -1.688153 5 C px
Vector 100 Occ=0.000000D+00 E= 4.113496D-01
MO Center= 1.1D-01, 4.1D-01, 5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.319630 5 C s 212 -6.350475 7 Cl s
80 -5.638993 3 O s 139 -4.734405 5 C px
249 3.854735 8 Cl s 141 3.281805 5 C pz
49 -2.268576 2 S py 50 2.090910 2 S pz
134 -1.701859 5 C s 140 1.621101 5 C py
Vector 101 Occ=0.000000D+00 E= 4.269503D-01
MO Center= 1.5D+00, 2.6D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.838814 5 C s 134 4.072990 5 C s
212 -3.499680 7 Cl s 109 -3.019562 4 O s
249 -2.777943 8 Cl s 14 2.465510 1 O s
159 -2.397936 6 Cl s 80 -2.352344 3 O s
51 -1.832129 2 S s 137 -1.550170 5 C pz
Vector 102 Occ=0.000000D+00 E= 4.304320D-01
MO Center= 1.6D+00, 1.8D-01, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.341903 8 Cl s 139 -2.054901 5 C px
196 1.931682 7 Cl s 80 -1.495516 3 O s
212 -1.370607 7 Cl s 247 1.332634 8 Cl py
105 -1.309448 4 O s 136 -1.219182 5 C py
140 1.199936 5 C py 248 1.089404 8 Cl pz
Vector 103 Occ=0.000000D+00 E= 4.369426D-01
MO Center= 1.1D+00, 3.3D-01, -5.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.428458 5 C s 249 -5.348593 8 Cl s
139 2.835959 5 C px 175 -2.482270 6 Cl s
134 2.327047 5 C s 51 1.953338 2 S s
233 1.885136 8 Cl s 250 1.358365 8 Cl px
212 -1.317546 7 Cl s 174 -1.177438 6 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.375017D-01
MO Center= 1.2D+00, 6.4D-01, 5.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.509709 5 C s 249 -3.243363 8 Cl s
134 2.056969 5 C s 212 -1.700465 7 Cl s
139 1.637539 5 C px 209 1.379792 7 Cl px
213 -1.326877 7 Cl px 233 1.177883 8 Cl s
109 -1.119603 4 O s 35 -1.017133 2 S s
Vector 105 Occ=0.000000D+00 E= 4.393252D-01
MO Center= 9.9D-01, 3.0D-01, 1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.602368 5 C s 139 2.370531 5 C px
249 -2.240872 8 Cl s 110 -2.182639 4 O px
109 1.801899 4 O s 14 -1.648518 1 O s
50 -1.552118 2 S pz 267 1.498040 9 H s
49 1.451000 2 S py 233 -1.418936 8 Cl s
Vector 106 Occ=0.000000D+00 E= 4.496049D-01
MO Center= 5.3D-01, 5.6D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.196641 5 C s 134 4.195846 5 C s
35 -3.288558 2 S s 212 -3.215171 7 Cl s
249 -2.712476 8 Cl s 14 2.639862 1 O s
51 -2.017116 2 S s 267 1.562024 9 H s
110 -1.504084 4 O px 111 -1.437131 4 O py
Vector 107 Occ=0.000000D+00 E= 4.664608D-01
MO Center= 4.2D-01, 5.3D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.261208 5 C s 14 5.882108 1 O s
134 4.975558 5 C s 109 -4.116730 4 O s
249 -3.347035 8 Cl s 212 -3.053475 7 Cl s
50 2.777155 2 S pz 35 -2.742483 2 S s
196 2.514740 7 Cl s 159 2.010373 6 Cl s
Vector 108 Occ=0.000000D+00 E= 4.751225D-01
MO Center= 2.5D-01, 3.0D-01, -4.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.755110 3 O s 249 -5.200548 8 Cl s
35 -4.681408 2 S s 139 4.660544 5 C px
14 4.511288 1 O s 212 3.775687 7 Cl s
159 2.654450 6 Cl s 267 -2.541309 9 H s
49 2.471548 2 S py 48 2.414853 2 S px
Vector 109 Occ=0.000000D+00 E= 4.756668D-01
MO Center= 1.1D-01, 4.1D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.249606 5 C s 249 -4.559038 8 Cl s
139 3.546301 5 C px 267 -2.324354 9 H s
159 -2.296503 6 Cl s 140 2.142560 5 C py
175 -1.912383 6 Cl s 80 1.707597 3 O s
196 -1.534819 7 Cl s 105 -1.181388 4 O s
Vector 110 Occ=0.000000D+00 E= 4.806851D-01
MO Center= 1.2D+00, 3.2D-01, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.712468 8 Cl s 14 -4.746802 1 O s
175 -4.236789 6 Cl s 51 4.005852 2 S s
138 -3.656972 5 C s 140 3.202428 5 C py
139 -3.139381 5 C px 109 2.662863 4 O s
212 -2.468287 7 Cl s 134 -2.253798 5 C s
Vector 111 Occ=0.000000D+00 E= 4.895450D-01
MO Center= 5.6D-01, 2.6D-01, 2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.060328 5 C s 212 -10.137926 7 Cl s
175 -7.339567 6 Cl s 140 6.129589 5 C py
233 -3.370582 8 Cl s 35 -2.779979 2 S s
80 -2.791939 3 O s 215 2.070094 7 Cl pz
110 -1.954039 4 O px 134 -1.861293 5 C s
Vector 112 Occ=0.000000D+00 E= 5.001885D-01
MO Center= 3.1D-01, -2.7D-01, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.002619 5 C s 212 -5.522229 7 Cl s
109 -3.421145 4 O s 35 2.880844 2 S s
80 -2.778945 3 O s 159 -2.407738 6 Cl s
139 -2.330073 5 C px 14 2.207236 1 O s
50 2.207152 2 S pz 140 2.102725 5 C py
center of mass
--------------
x = -0.03815845 y = 0.06069977 z = -0.03044719
moments of inertia (a.u.)
------------------
1391.052313370388 -440.550148564200 86.797633671190
-440.550148564200 2571.626755720140 92.080350396883
86.797633671190 92.080350396883 2578.315176617847
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.587822 4.341373 4.341373 -9.270567
1 0 1 0 -0.517492 -1.201738 -1.201738 1.885985
1 0 0 1 0.426017 1.214262 1.214262 -2.002507
2 2 0 0 -53.164520 -495.548564 -495.548564 937.932609
2 1 1 0 1.941651 -113.798399 -113.798399 229.538449
2 1 0 1 -2.550431 21.546376 21.546376 -45.643184
2 0 2 0 -50.043038 -202.285872 -202.285872 354.528706
2 0 1 1 -0.563940 24.320947 24.320947 -49.205834
2 0 0 2 -56.595980 -198.064820 -198.064820 339.533660
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.680924 -1.201571 -1.979540 0.000198 -0.000458 -0.001576
2 S -3.606169 -0.713700 0.485689 -0.002706 -0.000791 0.005011
3 O -4.095704 -3.139080 2.253381 0.000987 -0.000335 -0.005367
4 O -0.280761 -1.490293 0.110831 0.001628 -0.001889 -0.000076
5 C 1.423857 0.378881 -0.151625 0.000109 0.003401 -0.001256
6 Cl 0.869202 2.343215 -2.899572 0.001797 -0.001323 0.001327
7 Cl 1.538816 2.438629 2.602336 0.001243 -0.001576 -0.001628
8 Cl 4.449465 -1.114099 -0.479393 -0.002607 0.001593 0.000695
9 H -4.233107 -4.672218 1.261520 -0.000649 0.001378 0.002871
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.18 |
----------------------------------------
| WALL | 0.00 | 4.44 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -2043.31545429 -5.9D-04 0.00309 0.00146 0.08325 0.22719 235.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44636 0.00143
2 Stretch 2 3 1.60916 -0.00234
3 Stretch 2 4 1.81793 0.00216
4 Stretch 3 9 0.96901 -0.00266
5 Stretch 4 5 1.34586 0.00199
6 Stretch 5 6 1.81141 -0.00212
7 Stretch 5 7 1.82087 -0.00220
8 Stretch 5 8 1.79380 -0.00309
9 Bend 1 2 3 108.58097 -0.00014
10 Bend 1 2 4 103.99648 -0.00063
11 Bend 2 3 9 111.40714 0.00171
12 Bend 2 4 5 119.59729 0.00120
13 Bend 3 2 4 92.23284 0.00027
14 Bend 4 5 6 113.32741 0.00149
15 Bend 4 5 7 112.31720 0.00087
16 Bend 4 5 8 106.52987 -0.00063
17 Bend 6 5 7 107.72237 0.00010
18 Bend 6 5 8 108.64761 -0.00086
19 Bend 7 5 8 108.13228 -0.00117
20 Torsion 1 2 3 9 27.35473 -0.00057
21 Torsion 1 2 4 5 102.47157 -0.00025
22 Torsion 2 4 5 6 -60.38621 -0.00107
23 Torsion 2 4 5 7 61.98201 0.00087
24 Torsion 2 4 5 8 -179.80596 -0.00046
25 Torsion 3 2 4 5 -147.75128 -0.00040
26 Torsion 4 2 3 9 -78.21815 0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 139.2
Time prior to 1st pass: 139.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3138532674 -2.83D+03 6.80D-04 1.06D-02 140.2
d= 0,ls=0.0,diis 2 -2043.3156229580 -1.77D-03 2.06D-04 6.77D-04 141.2
d= 0,ls=0.0,diis 3 -2043.3154667024 1.56D-04 1.20D-04 2.48D-03 142.3
d= 0,ls=0.0,diis 4 -2043.3156918881 -2.25D-04 3.26D-05 5.54D-05 143.3
d= 0,ls=0.0,diis 5 -2043.3156960439 -4.16D-06 9.00D-06 1.31D-05 144.3
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3156971153 -1.07D-06 3.95D-06 1.20D-06 145.3
d= 0,ls=0.0,diis 7 -2043.3156972118 -9.65D-08 3.13D-06 1.93D-07 146.4
Total DFT energy = -2043.315697211836
One electron energy = -4376.171620928973
Coulomb energy = 1692.786766679441
Exchange-Corr. energy = -142.018285500400
Nuclear repulsion energy = 782.087442538095
Numeric. integr. density = 97.999998354017
Total iterative time = 7.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093310D+00
MO Center= -1.9D+00, -3.7D-01, 2.3D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.567617 2 S py 41 0.420182 2 S pz
37 0.304004 2 S py 38 0.225110 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173862D+00
MO Center= -1.8D+00, -9.5D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332135 2 S s 72 0.310284 3 O s
6 0.260792 1 O s 101 0.204516 4 O s
76 0.193795 3 O s 33 -0.185007 2 S s
10 0.166260 1 O s
Vector 26 Occ=2.000000D+00 E=-1.110085D+00
MO Center= -3.8D-01, -6.6D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.432368 4 O s 105 0.279260 4 O s
130 0.233558 5 C s 72 -0.219453 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079588D+00
MO Center= -2.2D+00, -1.0D+00, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.395223 1 O s 72 -0.363605 3 O s
10 0.222677 1 O s 76 -0.218603 3 O s
Vector 28 Occ=2.000000D+00 E=-9.180903D-01
MO Center= 9.2D-01, 3.5D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.334758 8 Cl s 158 0.318995 6 Cl s
195 0.305823 7 Cl s 130 0.266853 5 C s
101 -0.204403 4 O s 231 -0.189647 8 Cl s
157 -0.178700 6 Cl s 194 -0.171970 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.508887D-01
MO Center= 1.5D+00, 1.2D-01, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.556694 8 Cl s 158 -0.359066 6 Cl s
231 -0.306649 8 Cl s 195 -0.247560 7 Cl s
157 0.199284 6 Cl s 233 0.197889 8 Cl s
230 -0.169335 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.470531D-01
MO Center= 6.7D-01, 1.1D+00, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.536669 7 Cl s 158 -0.458790 6 Cl s
194 -0.298854 7 Cl s 157 0.255326 6 Cl s
196 0.208688 7 Cl s 159 -0.177678 6 Cl s
193 -0.165152 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.537708D-01
MO Center= -1.4D+00, -8.8D-01, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.479870 2 S s 33 -0.232535 2 S s
6 -0.216277 1 O s 74 0.173994 3 O py
232 0.163751 8 Cl s 10 -0.161257 1 O s
35 0.153011 2 S s
Vector 32 Occ=2.000000D+00 E=-6.547866D-01
MO Center= -4.8D-01, -5.8D-01, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.327212 5 C s 232 -0.202800 8 Cl s
74 0.178457 3 O py 138 -0.177153 5 C s
102 0.165258 4 O px 195 -0.160864 7 Cl s
45 -0.156742 2 S px
Vector 33 Occ=2.000000D+00 E=-5.863822D-01
MO Center= -6.6D-01, -1.7D-01, 1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.250689 5 C s 34 0.191965 2 S s
138 -0.191768 5 C s 158 -0.184727 6 Cl s
74 -0.177040 3 O py 10 -0.162201 1 O s
195 -0.154475 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.499708D-01
MO Center= -9.6D-01, -3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.334578 5 C s 10 -0.231964 1 O s
34 0.207618 2 S s 6 -0.172678 1 O s
46 0.168785 2 S py 130 -0.159465 5 C s
35 0.150356 2 S s
Vector 35 Occ=2.000000D+00 E=-5.348168D-01
MO Center= -8.7D-01, -7.0D-01, 9.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.187127 2 S py 75 0.178583 3 O pz
138 -0.171900 5 C s 10 0.165049 1 O s
76 0.151095 3 O s
Vector 36 Occ=2.000000D+00 E=-5.162428D-01
MO Center= 3.7D-01, 3.5D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.236794 5 C pz 104 0.192240 4 O pz
170 0.173965 6 Cl py 108 0.169737 4 O pz
207 -0.166428 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.006245D-01
MO Center= -5.3D-01, -7.0D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.224589 5 C s 75 0.209675 3 O pz
46 0.201605 2 S py 243 -0.193211 8 Cl px
131 0.171971 5 C px 79 0.163734 3 O pz
233 -0.153504 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.534160D-01
MO Center= -7.5D-01, -5.3D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.212310 4 O s 45 -0.190733 2 S px
73 -0.171072 3 O px 101 0.162391 4 O s
132 0.157918 5 C py 77 -0.153682 3 O px
208 -0.153268 7 Cl pz 103 -0.152152 4 O py
243 0.151187 8 Cl px
Vector 39 Occ=2.000000D+00 E=-4.457811D-01
MO Center= -2.0D+00, -5.8D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.257692 1 O px 11 0.214624 1 O px
47 -0.198620 2 S pz 3 0.175126 1 O px
76 0.172358 3 O s 46 -0.161505 2 S py
Vector 40 Occ=2.000000D+00 E=-4.164439D-01
MO Center= -1.4D+00, -1.0D+00, 5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.329139 3 O px 77 0.307128 3 O px
69 0.226057 3 O px 138 0.220120 5 C s
Vector 41 Occ=2.000000D+00 E=-3.923968D-01
MO Center= -5.8D-01, -2.7D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.184017 6 Cl px 104 0.166534 4 O pz
108 0.158780 4 O pz 8 -0.151176 1 O py
Vector 42 Occ=2.000000D+00 E=-3.719393D-01
MO Center= 5.6D-01, 4.9D-02, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.318009 7 Cl px 197 -0.199676 7 Cl px
244 0.200181 8 Cl py 209 0.197900 7 Cl px
243 0.181750 8 Cl px 245 0.151239 8 Cl pz
203 0.150284 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.620738D-01
MO Center= 1.5D-02, -8.0D-02, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.277575 6 Cl px 245 -0.222300 8 Cl pz
138 -0.183879 5 C s 160 -0.173540 6 Cl px
172 0.166599 6 Cl px 8 0.160372 1 O py
12 0.153103 1 O py 244 0.153398 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.602256D-01
MO Center= 3.6D-01, 8.8D-01, -7.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.333449 6 Cl py 207 0.334170 7 Cl py
161 -0.208186 6 Cl py 198 -0.208487 7 Cl py
210 0.204345 7 Cl py 173 0.202351 6 Cl py
167 0.156943 6 Cl py 204 0.157253 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.482661D-01
MO Center= 3.5D-01, 8.6D-03, -8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.255330 6 Cl pz 104 0.240931 4 O pz
245 0.241883 8 Cl pz 108 0.238497 4 O pz
208 0.222280 7 Cl pz 100 0.166431 4 O pz
162 -0.162891 6 Cl pz 175 0.163554 6 Cl s
248 0.162110 8 Cl pz 174 0.152852 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.333282D-01
MO Center= -8.5D-02, 2.1D-01, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.300255 6 Cl px 244 -0.228546 8 Cl py
206 0.217553 7 Cl px 172 0.203103 6 Cl px
35 0.187097 2 S s 160 -0.184992 6 Cl px
34 0.167697 2 S s 8 -0.164287 1 O py
12 -0.160642 1 O py
Vector 47 Occ=2.000000D+00 E=-3.266252D-01
MO Center= 8.7D-01, -1.3D-01, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.335647 8 Cl py 206 -0.250371 7 Cl px
247 0.224693 8 Cl py 235 -0.205939 8 Cl py
243 0.199111 8 Cl px 209 -0.172124 7 Cl px
241 0.156639 8 Cl py 35 0.153880 2 S s
197 0.154069 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.230056D-01
MO Center= 3.8D-01, 5.3D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.271012 6 Cl px 170 0.218134 6 Cl py
172 0.184153 6 Cl px 207 -0.180436 7 Cl py
206 -0.172112 7 Cl px 245 0.169311 8 Cl pz
160 -0.165920 6 Cl px 208 0.166115 7 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.160399D-01
MO Center= 1.1D+00, 6.7D-01, -9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.335057 8 Cl pz 207 0.242963 7 Cl py
170 -0.234315 6 Cl py 248 0.229808 8 Cl pz
206 -0.213611 7 Cl px 171 -0.212025 6 Cl pz
236 -0.204097 8 Cl pz 208 -0.164722 7 Cl pz
210 0.165416 7 Cl py 173 -0.159147 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.371778D-02
MO Center= -1.5D+00, -2.5D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.192678 5 C s 48 -0.763917 2 S px
212 -0.537919 7 Cl s 175 -0.531621 6 Cl s
45 -0.511586 2 S px 80 -0.457983 3 O s
109 0.404648 4 O s 140 0.306238 5 C py
42 -0.248350 2 S px 110 -0.226545 4 O px
Vector 51 Occ=0.000000D+00 E=-6.589947D-02
MO Center= 1.1D+00, 3.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.069071 5 C s 249 -1.604489 8 Cl s
175 -1.345592 6 Cl s 212 -1.311005 7 Cl s
134 0.727049 5 C s 139 0.654749 5 C px
130 0.485050 5 C s 250 0.457669 8 Cl px
140 0.441321 5 C py 215 0.413643 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-4.009806D-02
MO Center= -1.4D+00, -8.0D-01, 5.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.042276 7 Cl s 138 1.026333 5 C s
80 0.794774 3 O s 14 -0.709430 1 O s
50 -0.712273 2 S pz 268 -0.625404 9 H s
249 0.615697 8 Cl s 140 0.546593 5 C py
139 -0.465284 5 C px 175 -0.465550 6 Cl s
Vector 53 Occ=0.000000D+00 E=-1.866608D-02
MO Center= -8.1D-01, -7.6D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.848956 6 Cl s 268 0.844157 9 H s
141 0.593034 5 C pz 14 -0.465715 1 O s
212 -0.454225 7 Cl s 50 -0.436956 2 S pz
267 0.428109 9 H s 137 0.407085 5 C pz
35 0.318322 2 S s 133 0.276380 5 C pz
Vector 54 Occ=0.000000D+00 E=-1.578073D-02
MO Center= 1.8D-01, -3.9D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.530951 6 Cl s 249 -1.329174 8 Cl s
138 -1.319784 5 C s 139 0.981086 5 C px
140 -0.827837 5 C py 212 0.678265 7 Cl s
109 0.654836 4 O s 268 -0.636365 9 H s
178 0.563928 6 Cl pz 250 0.461821 8 Cl px
Vector 55 Occ=0.000000D+00 E= 2.564605D-03
MO Center= -7.7D-01, 2.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.849195 7 Cl s 249 -1.805474 8 Cl s
139 1.142081 5 C px 140 -1.044813 5 C py
14 -0.948851 1 O s 141 -0.859416 5 C pz
50 -0.830455 2 S pz 80 0.730966 3 O s
250 0.658144 8 Cl px 215 -0.598578 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.539177D-02
MO Center= 5.4D-02, 8.5D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.972434 8 Cl s 139 -2.331377 5 C px
51 -1.948984 2 S s 138 -1.440909 5 C s
140 1.370429 5 C py 175 -1.178379 6 Cl s
250 -1.031855 8 Cl px 134 0.990082 5 C s
53 -0.552118 2 S py 214 -0.513403 7 Cl py
Vector 57 Occ=0.000000D+00 E= 2.955658D-02
MO Center= -1.3D+00, -6.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.674945 5 C s 139 -2.057601 5 C px
249 1.804249 8 Cl s 175 -1.606345 6 Cl s
212 -1.529220 7 Cl s 52 -1.503957 2 S px
35 1.372994 2 S s 109 -0.961009 4 O s
140 0.962468 5 C py 49 -0.889096 2 S py
Vector 58 Occ=0.000000D+00 E= 3.132499D-02
MO Center= -3.8D-01, -9.6D-02, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.278202 5 C s 51 1.037195 2 S s
268 -0.775245 9 H s 14 -0.752696 1 O s
35 0.736110 2 S s 178 -0.618540 6 Cl pz
139 -0.582095 5 C px 49 -0.556685 2 S py
54 -0.548647 2 S pz 109 -0.503365 4 O s
Vector 59 Occ=0.000000D+00 E= 5.002218D-02
MO Center= 4.4D-01, 1.8D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.704609 7 Cl s 138 1.614886 5 C s
175 1.616182 6 Cl s 51 -1.044731 2 S s
141 1.030011 5 C pz 178 0.966594 6 Cl pz
54 0.828043 2 S pz 177 -0.794771 6 Cl py
215 0.761228 7 Cl pz 267 -0.732087 9 H s
Vector 60 Occ=0.000000D+00 E= 5.796796D-02
MO Center= 2.2D-01, 4.2D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.329089 7 Cl s 249 -1.946573 8 Cl s
139 1.426633 5 C px 51 1.309792 2 S s
214 -1.123807 7 Cl py 141 -1.055376 5 C pz
215 -1.030220 7 Cl pz 52 -1.006311 2 S px
48 0.894479 2 S px 250 0.826843 8 Cl px
Vector 61 Occ=0.000000D+00 E= 6.492544D-02
MO Center= 5.7D-01, -3.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.862839 5 C s 51 -5.536226 2 S s
139 -4.182162 5 C px 175 -2.862958 6 Cl s
212 -2.531525 7 Cl s 52 -2.074942 2 S px
14 1.796859 1 O s 249 1.415112 8 Cl s
140 0.977150 5 C py 268 0.943271 9 H s
Vector 62 Occ=0.000000D+00 E= 7.040987D-02
MO Center= -1.2D+00, -8.8D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.944806 2 S s 138 -2.317704 5 C s
53 -1.766880 2 S py 268 -1.719696 9 H s
54 -1.212054 2 S pz 212 0.970109 7 Cl s
80 -0.957342 3 O s 14 -0.950315 1 O s
48 0.804762 2 S px 110 0.783569 4 O px
Vector 63 Occ=0.000000D+00 E= 7.887653D-02
MO Center= -4.8D-01, 5.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.684626 5 C s 140 3.630399 5 C py
212 -2.988708 7 Cl s 51 2.148645 2 S s
53 -2.073512 2 S py 175 -2.010678 6 Cl s
134 -1.497418 5 C s 178 -1.359780 6 Cl pz
215 1.277726 7 Cl pz 14 -0.997359 1 O s
Vector 64 Occ=0.000000D+00 E= 8.626528D-02
MO Center= -9.6D-01, -6.4D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.003459 5 C s 51 -5.022519 2 S s
212 -3.345603 7 Cl s 175 -2.679235 6 Cl s
140 2.494422 5 C py 268 2.210653 9 H s
53 1.628287 2 S py 14 1.461850 1 O s
249 -1.413306 8 Cl s 215 1.389228 7 Cl pz
Vector 65 Occ=0.000000D+00 E= 9.327759D-02
MO Center= 4.3D-02, -2.2D-02, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.427453 5 C s 51 -3.317440 2 S s
175 -1.992234 6 Cl s 52 -1.948079 2 S px
249 -1.507327 8 Cl s 267 -1.213325 9 H s
80 1.157225 3 O s 251 -1.035282 8 Cl py
53 -0.981644 2 S py 214 0.974707 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.777208D-02
MO Center= 6.8D-01, 1.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.654609 8 Cl s 139 -2.349590 5 C px
212 2.280105 7 Cl s 138 -2.235745 5 C s
175 -2.202594 6 Cl s 141 -2.079149 5 C pz
51 -1.310814 2 S s 268 0.977178 9 H s
53 0.845132 2 S py 251 0.667382 8 Cl py
Vector 67 Occ=0.000000D+00 E= 1.079372D-01
MO Center= 6.2D-01, 2.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.256189 5 C pz 212 -5.177646 7 Cl s
175 4.701900 6 Cl s 138 2.349565 5 C s
54 -1.787478 2 S pz 252 -1.686402 8 Cl pz
215 1.616797 7 Cl pz 51 -1.522589 2 S s
213 -1.222925 7 Cl px 214 1.131078 7 Cl py
Vector 68 Occ=0.000000D+00 E= 1.097342D-01
MO Center= 1.0D+00, 5.7D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 9.513118 5 C px 249 -9.499756 8 Cl s
138 8.773423 5 C s 51 6.891314 2 S s
212 -4.127036 7 Cl s 175 -2.797143 6 Cl s
140 2.342762 5 C py 52 2.201083 2 S px
250 1.858596 8 Cl px 251 -1.862016 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.137817D-01
MO Center= 9.2D-01, -1.1D-01, 8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.714064 5 C s 175 -9.333652 6 Cl s
212 -5.119784 7 Cl s 140 4.413264 5 C py
141 -3.043737 5 C pz 178 -2.522508 6 Cl pz
249 -2.492111 8 Cl s 215 2.183683 7 Cl pz
177 1.785091 6 Cl py 251 -1.537856 8 Cl py
Vector 70 Occ=0.000000D+00 E= 1.218642D-01
MO Center= 1.0D+00, 2.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.384939 5 C s 212 -4.323780 7 Cl s
140 2.487111 5 C py 175 -2.421837 6 Cl s
213 2.054082 7 Cl px 252 -1.809602 8 Cl pz
139 -1.537823 5 C px 215 1.418353 7 Cl pz
80 -1.261224 3 O s 141 1.132871 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.257694D-01
MO Center= 4.7D-01, 9.0D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.489129 5 C s 212 -11.801681 7 Cl s
140 5.674745 5 C py 175 -5.201952 6 Cl s
141 4.084778 5 C pz 178 -2.559056 6 Cl pz
214 2.452454 7 Cl py 51 2.330689 2 S s
215 2.118607 7 Cl pz 80 -1.537927 3 O s
Vector 72 Occ=0.000000D+00 E= 1.258134D-01
MO Center= 4.0D-01, 6.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.164258 6 Cl s 141 6.637509 5 C pz
138 -4.758181 5 C s 177 -2.331149 6 Cl py
140 -2.066987 5 C py 212 -2.054196 7 Cl s
214 1.855921 7 Cl py 249 1.384182 8 Cl s
53 -1.310970 2 S py 252 -1.257672 8 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.315424D-01
MO Center= 3.8D-02, -3.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.517631 5 C s 249 -10.532162 8 Cl s
175 -8.172314 6 Cl s 212 -7.750366 7 Cl s
139 3.462491 5 C px 250 2.896178 8 Cl px
51 2.398945 2 S s 178 -2.253169 6 Cl pz
109 -2.094488 4 O s 177 1.784121 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.472149D-01
MO Center= 5.5D-01, 2.3D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.233286 5 C s 249 -6.083379 8 Cl s
212 -4.992138 7 Cl s 139 4.112499 5 C px
51 -3.695795 2 S s 140 -2.939265 5 C py
175 -2.713715 6 Cl s 14 1.674199 1 O s
52 -1.676161 2 S px 214 1.655429 7 Cl py
Vector 75 Occ=0.000000D+00 E= 1.608064D-01
MO Center= 3.3D-01, 2.4D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.164972 5 C s 249 -6.594202 8 Cl s
212 -5.924751 7 Cl s 175 2.700919 6 Cl s
159 -2.506402 6 Cl s 250 2.251853 8 Cl px
215 2.080389 7 Cl pz 178 1.798490 6 Cl pz
109 -1.602449 4 O s 49 -1.271132 2 S py
Vector 76 Occ=0.000000D+00 E= 1.737785D-01
MO Center= 1.6D-01, -9.8D-02, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 18.835573 8 Cl s 138 -12.271498 5 C s
139 -8.151944 5 C px 212 -7.873703 7 Cl s
140 6.305956 5 C py 51 5.237087 2 S s
250 -5.097835 8 Cl px 141 3.027930 5 C pz
233 -2.569314 8 Cl s 196 2.331526 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.866797D-01
MO Center= -1.2D+00, -1.1D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 43.149525 5 C s 212 -16.351125 7 Cl s
175 -15.548261 6 Cl s 140 8.760762 5 C py
249 -7.962324 8 Cl s 51 -4.953349 2 S s
35 -4.094663 2 S s 215 3.936370 7 Cl pz
178 -3.544421 6 Cl pz 109 -3.470973 4 O s
Vector 78 Occ=0.000000D+00 E= 1.895299D-01
MO Center= -9.0D-01, -7.0D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.882288 5 C s 175 -16.447367 6 Cl s
139 -10.086381 5 C px 249 5.103251 8 Cl s
140 4.701628 5 C py 109 -4.403492 4 O s
178 -3.876581 6 Cl pz 141 -3.502615 5 C pz
212 -3.328320 7 Cl s 177 3.016459 6 Cl py
Vector 79 Occ=0.000000D+00 E= 2.065643D-01
MO Center= -2.4D-01, -1.2D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.331893 5 C px 249 -9.852460 8 Cl s
212 6.740325 7 Cl s 109 4.706550 4 O s
141 -3.868599 5 C pz 51 2.804950 2 S s
138 -2.438493 5 C s 213 -2.148850 7 Cl px
140 -2.081321 5 C py 134 -1.824570 5 C s
Vector 80 Occ=0.000000D+00 E= 2.262536D-01
MO Center= -1.5D+00, -4.6D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.270875 5 C s 212 -11.447061 7 Cl s
175 -10.127568 6 Cl s 140 8.582809 5 C py
109 -4.991876 4 O s 35 4.804435 2 S s
51 -3.769642 2 S s 52 -3.305173 2 S px
134 3.122188 5 C s 139 -3.101061 5 C px
Vector 81 Occ=0.000000D+00 E= 2.288919D-01
MO Center= -1.9D+00, -1.0D+00, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.857595 5 C s 249 -6.529982 8 Cl s
140 -2.526908 5 C py 139 2.474018 5 C px
212 -2.482541 7 Cl s 141 2.171246 5 C pz
250 1.673658 8 Cl px 81 -1.485019 3 O px
109 -1.482484 4 O s 53 1.164073 2 S py
Vector 82 Occ=0.000000D+00 E= 2.391182D-01
MO Center= -1.3D+00, -4.9D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.669816 5 C s 175 -10.619091 6 Cl s
212 -10.581800 7 Cl s 139 -6.657544 5 C px
140 5.761544 5 C py 134 -4.735545 5 C s
249 3.855036 8 Cl s 51 -3.492702 2 S s
178 -2.482835 6 Cl pz 111 2.158855 4 O py
Vector 83 Occ=0.000000D+00 E= 2.433164D-01
MO Center= -1.7D+00, -6.3D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.802565 8 Cl s 139 -8.847182 5 C px
51 -5.191584 2 S s 80 -3.451615 3 O s
267 3.347909 9 H s 175 -2.924495 6 Cl s
138 -2.619361 5 C s 134 2.522592 5 C s
82 2.085599 3 O py 250 -1.763400 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.546547D-01
MO Center= -2.2D+00, -9.2D-02, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.025993 5 C s 175 -5.985695 6 Cl s
51 4.504964 2 S s 109 -3.672566 4 O s
48 2.808705 2 S px 141 -2.810171 5 C pz
110 2.794838 4 O px 50 -2.627593 2 S pz
49 -2.406373 2 S py 249 -2.318329 8 Cl s
Vector 85 Occ=0.000000D+00 E= 2.588998D-01
MO Center= -1.4D+00, -7.4D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.238078 5 C s 212 -13.700548 7 Cl s
175 -12.336857 6 Cl s 140 8.755895 5 C py
51 -7.499672 2 S s 139 -6.146776 5 C px
80 -4.967592 3 O s 249 4.119306 8 Cl s
48 -3.856888 2 S px 215 3.406967 7 Cl pz
Vector 86 Occ=0.000000D+00 E= 2.746357D-01
MO Center= -1.1D+00, -1.9D-01, -7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.696631 5 C s 175 -11.738490 6 Cl s
212 -10.304423 7 Cl s 140 5.855419 5 C py
249 -5.501111 8 Cl s 14 -3.119358 1 O s
178 -2.628622 6 Cl pz 215 2.431472 7 Cl pz
48 -2.326103 2 S px 267 2.081333 9 H s
Vector 87 Occ=0.000000D+00 E= 2.863604D-01
MO Center= -1.6D+00, -8.9D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.503947 5 C s 249 -12.785283 8 Cl s
51 -10.568778 2 S s 212 -8.303045 7 Cl s
14 7.481445 1 O s 109 -4.682764 4 O s
141 3.855613 5 C pz 250 3.381376 8 Cl px
48 3.337282 2 S px 140 -3.340875 5 C py
Vector 88 Occ=0.000000D+00 E= 2.970613D-01
MO Center= -1.8D-01, -5.3D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.359536 5 C s 175 -11.008015 6 Cl s
141 -6.945455 5 C pz 249 -5.914213 8 Cl s
51 -5.014245 2 S s 112 2.637837 4 O pz
177 2.494440 6 Cl py 109 -1.986898 4 O s
267 1.966189 9 H s 110 -1.923555 4 O px
Vector 89 Occ=0.000000D+00 E= 3.035542D-01
MO Center= 3.4D-01, -4.2D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 43.379812 5 C s 212 -13.750531 7 Cl s
249 -12.686274 8 Cl s 175 -11.646503 6 Cl s
109 -5.892642 4 O s 14 -5.371860 1 O s
110 -4.257841 4 O px 51 -3.731466 2 S s
50 -3.500945 2 S pz 80 2.991219 3 O s
Vector 90 Occ=0.000000D+00 E= 3.134726D-01
MO Center= -1.2D+00, -2.4D-01, 9.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.613915 5 C s 175 -7.834019 6 Cl s
51 -6.018334 2 S s 141 -5.189754 5 C pz
50 -4.031297 2 S pz 139 -3.720490 5 C px
80 3.180410 3 O s 134 -2.662113 5 C s
54 2.340655 2 S pz 140 2.052987 5 C py
Vector 91 Occ=0.000000D+00 E= 3.138250D-01
MO Center= -1.1D+00, -8.8D-01, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.554438 5 C s 249 -7.652864 8 Cl s
212 -6.691900 7 Cl s 109 -4.181839 4 O s
80 -3.351360 3 O s 267 2.975497 9 H s
175 -2.777285 6 Cl s 53 -2.225038 2 S py
141 2.035278 5 C pz 110 2.007572 4 O px
Vector 92 Occ=0.000000D+00 E= 3.313640D-01
MO Center= -9.9D-01, -5.5D-01, 8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.842080 3 O s 138 -10.881310 5 C s
212 8.013602 7 Cl s 139 6.639705 5 C px
249 -6.433645 8 Cl s 175 6.326960 6 Cl s
140 -4.380469 5 C py 49 4.073046 2 S py
51 -3.276786 2 S s 110 3.118096 4 O px
Vector 93 Occ=0.000000D+00 E= 3.412015D-01
MO Center= 6.6D-01, 2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.645790 2 S s 14 5.305549 1 O s
140 -5.199474 5 C py 139 4.117544 5 C px
249 -4.047554 8 Cl s 212 3.656459 7 Cl s
141 -3.041151 5 C pz 80 2.770573 3 O s
233 -2.476565 8 Cl s 52 -1.803533 2 S px
Vector 94 Occ=0.000000D+00 E= 3.432695D-01
MO Center= 5.7D-01, 5.7D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.791668 5 C s 175 -5.668280 6 Cl s
139 -2.668939 5 C px 178 -2.650246 6 Cl pz
159 2.468500 6 Cl s 212 -2.254465 7 Cl s
196 -2.148338 7 Cl s 249 2.094285 8 Cl s
141 1.897435 5 C pz 140 1.611313 5 C py
Vector 95 Occ=0.000000D+00 E= 3.641260D-01
MO Center= -5.8D-01, 1.5D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -12.359407 7 Cl s 138 11.628111 5 C s
139 -8.823662 5 C px 249 8.385750 8 Cl s
140 7.487803 5 C py 175 -6.278054 6 Cl s
134 -5.322593 5 C s 51 5.074891 2 S s
141 4.192586 5 C pz 109 -4.061204 4 O s
Vector 96 Occ=0.000000D+00 E= 3.787964D-01
MO Center= 6.8D-01, -2.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.063933 5 C s 175 -7.743272 6 Cl s
109 -6.384980 4 O s 14 5.848313 1 O s
212 -3.266916 7 Cl s 51 -3.231882 2 S s
140 3.075189 5 C py 50 2.595864 2 S pz
139 -2.502089 5 C px 141 -2.425311 5 C pz
Vector 97 Occ=0.000000D+00 E= 3.881356D-01
MO Center= -3.2D-01, 4.5D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.229622 5 C s 134 9.777913 5 C s
212 -6.123226 7 Cl s 175 -4.587796 6 Cl s
249 -4.443087 8 Cl s 51 -4.313689 2 S s
109 -4.225904 4 O s 159 -3.540672 6 Cl s
130 -2.680474 5 C s 174 -1.931500 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.969491D-01
MO Center= -5.7D-01, -1.7D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.078994 5 C s 175 -14.114701 6 Cl s
212 -11.310824 7 Cl s 109 -10.090369 4 O s
139 -8.939426 5 C px 134 6.163365 5 C s
140 5.715903 5 C py 267 -3.282167 9 H s
49 -3.005129 2 S py 196 -2.744226 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.076748D-01
MO Center= 5.6D-01, 5.9D-01, 1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.786450 5 C s 175 -5.640293 6 Cl s
134 5.081658 5 C s 109 -4.984510 4 O s
212 -4.914845 7 Cl s 80 -4.543810 3 O s
14 2.711026 1 O s 139 -2.283670 5 C px
140 2.190423 5 C py 50 1.849240 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.119710D-01
MO Center= 1.2D-01, 3.8D-01, 4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.663556 7 Cl s 138 6.451988 5 C s
80 -5.128957 3 O s 139 -5.049411 5 C px
249 4.131299 8 Cl s 141 3.407864 5 C pz
134 -2.320950 5 C s 49 -2.219209 2 S py
50 1.823935 2 S pz 140 1.775308 5 C py
Vector 101 Occ=0.000000D+00 E= 4.260873D-01
MO Center= 1.5D+00, 2.5D-01, -5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.595762 5 C s 134 3.722908 5 C s
212 -3.439452 7 Cl s 109 -2.816411 4 O s
249 -2.788577 8 Cl s 14 2.452373 1 O s
159 -2.335235 6 Cl s 80 -2.139000 3 O s
51 -1.868224 2 S s 137 -1.602369 5 C pz
Vector 102 Occ=0.000000D+00 E= 4.291663D-01
MO Center= 1.7D+00, 1.2D-01, -2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.234824 8 Cl s 139 -1.957703 5 C px
196 1.889935 7 Cl s 80 -1.363387 3 O s
247 1.332771 8 Cl py 105 -1.315144 4 O s
212 -1.319770 7 Cl s 136 -1.279597 5 C py
140 1.262948 5 C py 51 1.093062 2 S s
Vector 103 Occ=0.000000D+00 E= 4.361725D-01
MO Center= 1.2D+00, 7.3D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.122176 8 Cl pz 209 1.106360 7 Cl px
213 -1.073935 7 Cl px 174 1.004575 6 Cl pz
248 -0.958924 8 Cl pz 177 -0.811776 6 Cl py
176 0.787336 6 Cl px 14 0.737864 1 O s
173 0.700645 6 Cl py 178 -0.690570 6 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.365738D-01
MO Center= 1.1D+00, 1.9D-01, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.110256 5 C s 249 -6.343948 8 Cl s
134 3.565010 5 C s 139 3.453602 5 C px
175 -2.193126 6 Cl s 233 2.150177 8 Cl s
51 1.863099 2 S s 212 -1.682978 7 Cl s
250 1.617068 8 Cl px 130 -1.147406 5 C s
Vector 105 Occ=0.000000D+00 E= 4.376290D-01
MO Center= 9.9D-01, 2.6D-01, 8.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.299284 5 C s 139 2.126107 5 C px
249 -2.083817 8 Cl s 110 -2.054178 4 O px
109 1.644733 4 O s 233 -1.490367 8 Cl s
267 1.363271 9 H s 49 1.335438 2 S py
14 -1.320174 1 O s 50 -1.270164 2 S pz
Vector 106 Occ=0.000000D+00 E= 4.481347D-01
MO Center= 4.6D-01, 6.6D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.420016 5 C s 134 3.456491 5 C s
35 -3.351610 2 S s 212 -2.901175 7 Cl s
14 2.638096 1 O s 249 -2.434006 8 Cl s
51 -1.987497 2 S s 267 1.437691 9 H s
175 1.418675 6 Cl s 50 1.377518 2 S pz
Vector 107 Occ=0.000000D+00 E= 4.669383D-01
MO Center= 4.3D-01, 5.2D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.673425 1 O s 138 5.692155 5 C s
134 4.481892 5 C s 109 -3.791718 4 O s
50 2.722908 2 S pz 35 -2.612254 2 S s
249 -2.602557 8 Cl s 196 2.580833 7 Cl s
212 -2.559403 7 Cl s 159 2.196966 6 Cl s
Vector 108 Occ=0.000000D+00 E= 4.744235D-01
MO Center= 1.8D-01, 1.3D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.689993 8 Cl s 139 -6.336130 5 C px
80 -5.538413 3 O s 14 -4.832591 1 O s
35 4.084321 2 S s 138 -3.664487 5 C s
267 2.918698 9 H s 212 -2.858277 7 Cl s
49 -2.622564 2 S py 134 -2.603327 5 C s
Vector 109 Occ=0.000000D+00 E= 4.745755D-01
MO Center= 1.5D-01, 6.4D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.590904 5 C s 159 -3.104307 6 Cl s
140 3.081035 5 C py 35 2.577806 2 S s
175 -2.148232 6 Cl s 212 -1.914600 7 Cl s
196 -1.383076 7 Cl s 249 -1.356352 8 Cl s
158 1.200886 6 Cl s 80 -1.151437 3 O s
Vector 110 Occ=0.000000D+00 E= 4.794021D-01
MO Center= 1.2D+00, 2.9D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.237931 8 Cl s 175 -4.703995 6 Cl s
14 -4.359779 1 O s 51 3.799726 2 S s
140 3.508301 5 C py 212 -3.139863 7 Cl s
139 -2.987497 5 C px 109 2.352891 4 O s
233 -2.028741 8 Cl s 138 -1.940559 5 C s
Vector 111 Occ=0.000000D+00 E= 4.901056D-01
MO Center= 5.0D-01, 1.6D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.908716 5 C s 212 -9.992432 7 Cl s
175 -6.464368 6 Cl s 140 5.759344 5 C py
80 -3.543351 3 O s 233 -3.289927 8 Cl s
35 -2.387520 2 S s 134 -2.020390 5 C s
110 -1.996882 4 O px 215 2.001009 7 Cl pz
Vector 112 Occ=0.000000D+00 E= 4.995356D-01
MO Center= 4.0D-01, -1.5D-01, -5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.190254 5 C s 212 -5.870217 7 Cl s
109 -3.580154 4 O s 80 -3.165891 3 O s
35 2.742524 2 S s 14 2.462564 1 O s
159 -2.454565 6 Cl s 50 2.435787 2 S pz
139 -2.328370 5 C px 140 2.084905 5 C py
Vector 113 Occ=0.000000D+00 E= 5.166192D-01
MO Center= -4.0D-01, 4.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.885655 5 C s 175 -11.283629 6 Cl s
212 -11.327931 7 Cl s 51 -10.966275 2 S s
139 -9.228800 5 C px 140 6.913812 5 C py
109 -6.173338 4 O s 35 -5.665899 2 S s
14 4.675536 1 O s 196 -4.300118 7 Cl s
center of mass
--------------
x = -0.05095950 y = 0.05544141 z = -0.03513742
moments of inertia (a.u.)
------------------
1384.598554953564 -426.478985084140 79.188172894150
-426.478985084140 2569.896636190783 86.325788833048
79.188172894150 86.325788833048 2562.059004577173
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.518628 4.970737 4.970737 -10.460102
1 0 1 0 -0.495146 -0.950071 -0.950071 1.404995
1 0 0 1 0.423130 1.441576 1.441576 -2.460021
2 2 0 0 -53.524550 -494.188382 -494.188382 934.852215
2 1 1 0 1.625576 -110.351091 -110.351091 222.327757
2 1 0 1 -2.498811 19.671272 19.671272 -41.841355
2 0 2 0 -50.048343 -199.605682 -199.605682 349.163021
2 0 1 1 -0.700790 22.879682 22.879682 -46.460154
2 0 0 2 -56.632472 -199.134195 -199.134195 341.635919
Line search:
step= 1.00 grad=-3.7D-04 hess= 1.3D-04 energy= -2043.315697 mode=downhill
new step= 1.47 predicted energy= -2043.315725
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.46210041 -0.65879753 -1.08506348
2 S 16.0000 -1.90576460 -0.36308550 0.21424333
3 O 8.0000 -2.19179890 -1.60899576 1.20251113
4 O 8.0000 -0.15839483 -0.80062441 0.04331073
5 C 6.0000 0.74901244 0.18882600 -0.07607237
6 Cl 17.0000 0.42724482 1.25888229 -1.50558225
7 Cl 17.0000 0.79800360 1.24386676 1.40987127
8 Cl 17.0000 2.35317544 -0.60345765 -0.28033122
9 H 1.0000 -2.16841165 -2.45093949 0.71404561
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.3770619633
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.0203490701 1.1588943462 -2.6855756908
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 146.5
Time prior to 1st pass: 146.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3153264561 -2.83D+03 3.16D-04 2.29D-03 147.6
d= 0,ls=0.0,diis 2 -2043.3157099134 -3.83D-04 9.70D-05 1.47D-04 148.6
d= 0,ls=0.0,diis 3 -2043.3156763848 3.35D-05 5.53D-05 5.35D-04 149.6
d= 0,ls=0.0,diis 4 -2043.3157253077 -4.89D-05 1.43D-05 8.32D-06 150.6
d= 0,ls=0.0,diis 5 -2043.3157259083 -6.01D-07 4.40D-06 2.36D-06 151.7
Total DFT energy = -2043.315725908305
One electron energy = -4376.738004207073
Coulomb energy = 1693.061505403169
Exchange-Corr. energy = -142.016289067653
Nuclear repulsion energy = 782.377061963251
Numeric. integr. density = 97.999998246318
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.092839D+00
MO Center= -1.9D+00, -3.6D-01, 2.2D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.571820 2 S py 41 0.414413 2 S pz
37 0.306255 2 S py 38 0.222021 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173437D+00
MO Center= -1.8D+00, -9.3D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332185 2 S s 72 0.305183 3 O s
6 0.261791 1 O s 101 0.210145 4 O s
76 0.190309 3 O s 33 -0.184953 2 S s
10 0.166788 1 O s
Vector 26 Occ=2.000000D+00 E=-1.110178D+00
MO Center= -4.0D-01, -6.6D-01, 1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.430402 4 O s 105 0.278080 4 O s
130 0.232958 5 C s 72 -0.219619 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079241D+00
MO Center= -2.2D+00, -1.0D+00, -6.5D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.392449 1 O s 72 -0.367790 3 O s
10 0.220756 1 O s 76 -0.221585 3 O s
Vector 28 Occ=2.000000D+00 E=-9.180147D-01
MO Center= 9.2D-01, 3.4D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.334400 8 Cl s 158 0.319909 6 Cl s
195 0.306346 7 Cl s 130 0.267262 5 C s
101 -0.203988 4 O s 231 -0.189425 8 Cl s
157 -0.179161 6 Cl s 194 -0.172200 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.513795D-01
MO Center= 1.5D+00, 1.2D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.557190 8 Cl s 158 -0.360695 6 Cl s
231 -0.306855 8 Cl s 195 -0.244231 7 Cl s
157 0.200192 6 Cl s 233 0.197813 8 Cl s
230 -0.169470 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474408D-01
MO Center= 6.6D-01, 1.1D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.537961 7 Cl s 158 -0.457061 6 Cl s
194 -0.299536 7 Cl s 157 0.254352 6 Cl s
196 0.209028 7 Cl s 159 -0.177011 6 Cl s
193 -0.165533 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.529869D-01
MO Center= -1.4D+00, -8.7D-01, 3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480018 2 S s 33 -0.232571 2 S s
6 -0.216853 1 O s 74 0.171937 3 O py
232 0.164948 8 Cl s 10 -0.162253 1 O s
35 0.153485 2 S s
Vector 32 Occ=2.000000D+00 E=-6.551921D-01
MO Center= -5.0D-01, -5.8D-01, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.326595 5 C s 232 -0.201524 8 Cl s
74 0.178606 3 O py 138 -0.175995 5 C s
102 0.164307 4 O px 195 -0.161525 7 Cl s
45 -0.156068 2 S px
Vector 33 Occ=2.000000D+00 E=-5.864283D-01
MO Center= -6.4D-01, -1.6D-01, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.252714 5 C s 138 -0.195280 5 C s
34 0.186032 2 S s 158 -0.186694 6 Cl s
74 -0.176594 3 O py 10 -0.157193 1 O s
195 -0.154781 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.495022D-01
MO Center= -9.5D-01, -3.2D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.321581 5 C s 10 -0.229219 1 O s
34 0.206093 2 S s 46 0.174682 2 S py
6 -0.170190 1 O s 130 -0.157439 5 C s
35 0.150788 2 S s
Vector 35 Occ=2.000000D+00 E=-5.348020D-01
MO Center= -8.6D-01, -6.9D-01, 6.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.187782 5 C s 46 0.178919 2 S py
10 0.173807 1 O s 75 0.173532 3 O pz
Vector 36 Occ=2.000000D+00 E=-5.166002D-01
MO Center= 3.5D-01, 3.4D-01, -5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.236731 5 C pz 104 0.192360 4 O pz
170 0.174751 6 Cl py 108 0.169902 4 O pz
207 -0.165286 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.001849D-01
MO Center= -5.7D-01, -7.1D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.217114 5 C s 75 0.212434 3 O pz
46 0.204814 2 S py 243 -0.191057 8 Cl px
131 0.170794 5 C px 79 0.166048 3 O pz
233 -0.151661 8 Cl s
Vector 38 Occ=2.000000D+00 E=-4.539733D-01
MO Center= -7.7D-01, -5.4D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.207170 4 O s 45 -0.183841 2 S px
73 -0.171374 3 O px 101 0.158540 4 O s
132 0.156204 5 C py 208 -0.155065 7 Cl pz
77 -0.153434 3 O px 243 0.152358 8 Cl px
Vector 39 Occ=2.000000D+00 E=-4.451295D-01
MO Center= -2.0D+00, -5.6D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.261909 1 O px 11 0.218923 1 O px
47 -0.191013 2 S pz 3 0.178072 1 O px
76 0.166242 3 O s 46 -0.162134 2 S py
Vector 40 Occ=2.000000D+00 E=-4.161075D-01
MO Center= -1.4D+00, -1.0D+00, 5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.329107 3 O px 77 0.307493 3 O px
69 0.226092 3 O px 138 0.223891 5 C s
Vector 41 Occ=2.000000D+00 E=-3.927401D-01
MO Center= -5.6D-01, -2.7D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.186213 6 Cl px 104 0.168107 4 O pz
108 0.160313 4 O pz 208 0.150645 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.719470D-01
MO Center= 5.7D-01, 4.9D-02, 3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.319633 7 Cl px 197 -0.200645 7 Cl px
209 0.198900 7 Cl px 244 0.198355 8 Cl py
243 0.186036 8 Cl px 203 0.151025 7 Cl px
245 0.151371 8 Cl pz
Vector 43 Occ=2.000000D+00 E=-3.621415D-01
MO Center= -3.1D-02, -1.2D-01, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.274552 6 Cl px 245 -0.226594 8 Cl pz
138 -0.184434 5 C s 160 -0.171679 6 Cl px
172 0.165075 6 Cl px 8 0.162382 1 O py
12 0.155152 1 O py 244 0.150413 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.605999D-01
MO Center= 3.9D-01, 9.0D-01, -6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.337058 6 Cl py 207 0.337609 7 Cl py
161 -0.210379 6 Cl py 198 -0.210601 7 Cl py
210 0.206284 7 Cl py 173 0.204088 6 Cl py
167 0.158591 6 Cl py 204 0.158830 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.484770D-01
MO Center= 3.3D-01, -5.8D-03, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.254914 6 Cl pz 245 0.242048 8 Cl pz
104 0.240351 4 O pz 108 0.237859 4 O pz
208 0.223349 7 Cl pz 100 0.166019 4 O pz
175 0.165994 6 Cl s 162 -0.162451 6 Cl pz
248 0.162084 8 Cl pz 174 0.153027 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.335975D-01
MO Center= 9.0D-03, 2.3D-01, -3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.309302 6 Cl px 244 -0.244010 8 Cl py
206 0.219744 7 Cl px 172 0.209162 6 Cl px
160 -0.190530 6 Cl px 35 0.177513 2 S s
34 0.164954 2 S s 8 -0.158811 1 O py
247 -0.159152 8 Cl py 12 -0.155182 1 O py
Vector 47 Occ=2.000000D+00 E=-3.272332D-01
MO Center= 8.0D-01, -1.5D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.326881 8 Cl py 206 -0.243600 7 Cl px
247 0.218807 8 Cl py 243 0.202562 8 Cl px
235 -0.200536 8 Cl py 209 -0.167090 7 Cl px
35 0.160656 2 S s 241 0.152532 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.233969D-01
MO Center= 3.3D-01, 5.0D-01, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.263236 6 Cl px 170 0.216532 6 Cl py
206 -0.181449 7 Cl px 172 0.178905 6 Cl px
207 -0.178761 7 Cl py 245 0.169419 8 Cl pz
160 -0.161114 6 Cl px 208 0.161351 7 Cl pz
108 -0.150295 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.167076D-01
MO Center= 1.1D+00, 6.8D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.331183 8 Cl pz 207 0.246402 7 Cl py
170 -0.234537 6 Cl py 248 0.227019 8 Cl pz
171 -0.216643 6 Cl pz 206 -0.212200 7 Cl px
236 -0.201728 8 Cl pz 210 0.167558 7 Cl py
208 -0.166237 7 Cl pz 173 -0.159124 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.344254D-02
MO Center= -1.5D+00, -2.3D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.266109 5 C s 48 -0.760713 2 S px
175 -0.558574 6 Cl s 212 -0.556466 7 Cl s
45 -0.508136 2 S px 80 -0.464530 3 O s
109 0.407533 4 O s 140 0.312891 5 C py
42 -0.246161 2 S px 110 -0.224500 4 O px
Vector 51 Occ=0.000000D+00 E=-6.691290D-02
MO Center= 1.1D+00, 3.4D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.971028 5 C s 249 -1.580572 8 Cl s
175 -1.306418 6 Cl s 212 -1.274830 7 Cl s
134 0.723779 5 C s 139 0.645417 5 C px
130 0.482248 5 C s 250 0.453363 8 Cl px
140 0.424247 5 C py 215 0.404223 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.973577D-02
MO Center= -1.3D+00, -7.9D-01, 5.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.070428 7 Cl s 138 1.027976 5 C s
80 0.778683 3 O s 50 -0.710073 2 S pz
14 -0.704454 1 O s 249 0.648293 8 Cl s
268 -0.625728 9 H s 140 0.556806 5 C py
139 -0.490090 5 C px 175 -0.466305 6 Cl s
Vector 53 Occ=0.000000D+00 E=-1.888865D-02
MO Center= -6.6D-01, -5.8D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.962115 6 Cl s 268 0.782778 9 H s
141 0.617759 5 C pz 14 -0.440914 1 O s
137 0.420012 5 C pz 212 -0.417469 7 Cl s
267 0.415939 9 H s 50 -0.409325 2 S pz
35 0.325301 2 S s 249 -0.307322 8 Cl s
Vector 54 Occ=0.000000D+00 E=-1.619169D-02
MO Center= 8.8D-02, -5.3D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.483916 6 Cl s 138 1.375257 5 C s
249 1.299537 8 Cl s 139 -0.972144 5 C px
140 0.817840 5 C py 212 -0.729717 7 Cl s
268 0.698185 9 H s 109 -0.674382 4 O s
178 -0.545885 6 Cl pz 250 -0.449525 8 Cl px
Vector 55 Occ=0.000000D+00 E= 2.520492D-03
MO Center= -8.1D-01, 2.4D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.857102 7 Cl s 249 -1.822861 8 Cl s
139 1.165777 5 C px 140 -1.056970 5 C py
14 -0.966214 1 O s 141 -0.865502 5 C pz
50 -0.850896 2 S pz 80 0.736156 3 O s
250 0.663958 8 Cl px 215 -0.595658 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.544509D-02
MO Center= 7.7D-02, 8.4D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.966413 8 Cl s 139 -2.340603 5 C px
51 -1.947019 2 S s 138 -1.398883 5 C s
140 1.382111 5 C py 175 -1.202263 6 Cl s
250 -1.032009 8 Cl px 134 0.995927 5 C s
53 -0.542158 2 S py 52 -0.522106 2 S px
Vector 57 Occ=0.000000D+00 E= 2.951283D-02
MO Center= -1.3D+00, -6.2D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.748463 5 C s 139 -2.083446 5 C px
249 1.808522 8 Cl s 175 -1.653255 6 Cl s
212 -1.512442 7 Cl s 52 -1.468161 2 S px
35 1.410725 2 S s 109 -0.985092 4 O s
140 0.949746 5 C py 49 -0.920560 2 S py
Vector 58 Occ=0.000000D+00 E= 3.139594D-02
MO Center= -3.5D-01, -8.9D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.141752 5 C s 51 1.031510 2 S s
268 -0.755336 9 H s 14 -0.728618 1 O s
35 0.658512 2 S s 178 -0.591502 6 Cl pz
54 -0.574472 2 S pz 48 -0.519476 2 S px
49 -0.505464 2 S py 134 -0.490667 5 C s
Vector 59 Occ=0.000000D+00 E= 5.010605D-02
MO Center= 4.6D-01, 1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.731753 7 Cl s 138 1.664118 5 C s
175 1.630924 6 Cl s 51 -1.046420 2 S s
141 1.040668 5 C pz 178 0.966924 6 Cl pz
54 0.804272 2 S pz 177 -0.804211 6 Cl py
215 0.786475 7 Cl pz 267 -0.719099 9 H s
Vector 60 Occ=0.000000D+00 E= 5.789550D-02
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.336974 7 Cl s 249 -1.975950 8 Cl s
139 1.435339 5 C px 51 1.203756 2 S s
214 -1.109555 7 Cl py 141 -1.078544 5 C pz
52 -1.040751 2 S px 215 -1.032244 7 Cl pz
48 0.906657 2 S px 250 0.847013 8 Cl px
Vector 61 Occ=0.000000D+00 E= 6.514100D-02
MO Center= 5.8D-01, -3.3D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.643424 5 C s 51 -5.440615 2 S s
139 -4.156241 5 C px 175 -2.824225 6 Cl s
212 -2.486076 7 Cl s 52 -2.049388 2 S px
14 1.765083 1 O s 249 1.458453 8 Cl s
140 0.993874 5 C py 268 0.937462 9 H s
Vector 62 Occ=0.000000D+00 E= 7.042118D-02
MO Center= -1.2D+00, -8.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.056842 2 S s 138 -2.408018 5 C s
53 -1.813433 2 S py 268 -1.725876 9 H s
54 -1.171893 2 S pz 212 0.992399 7 Cl s
14 -0.979296 1 O s 80 -0.971407 3 O s
48 0.796532 2 S px 110 0.799212 4 O px
Vector 63 Occ=0.000000D+00 E= 7.865017D-02
MO Center= -4.6D-01, 5.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.783792 5 C s 140 3.645073 5 C py
212 -3.014083 7 Cl s 51 2.009829 2 S s
53 -1.998445 2 S py 175 -1.988505 6 Cl s
134 -1.510778 5 C s 178 -1.364498 6 Cl pz
215 1.294393 7 Cl pz 14 -0.972190 1 O s
Vector 64 Occ=0.000000D+00 E= 8.587175D-02
MO Center= -1.0D+00, -7.0D-01, 6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.693524 5 C s 51 -5.113234 2 S s
212 -3.089456 7 Cl s 175 -2.639334 6 Cl s
140 2.366491 5 C py 268 2.251028 9 H s
53 1.642957 2 S py 14 1.511424 1 O s
249 -1.362654 8 Cl s 215 1.308668 7 Cl pz
Vector 65 Occ=0.000000D+00 E= 9.307968D-02
MO Center= 5.2D-02, -3.2D-03, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.061676 5 C s 51 -3.227140 2 S s
52 -1.921312 2 S px 175 -1.808426 6 Cl s
249 -1.519162 8 Cl s 267 -1.212330 9 H s
80 1.156508 3 O s 251 -1.028086 8 Cl py
53 -0.994479 2 S py 214 0.959881 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.779135D-02
MO Center= 7.0D-01, 1.7D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.688408 8 Cl s 139 -2.400548 5 C px
175 -2.123982 6 Cl s 212 2.104462 7 Cl s
138 -2.079135 5 C s 141 -1.924430 5 C pz
51 -1.460205 2 S s 268 1.020558 9 H s
53 0.861415 2 S py 251 0.652950 8 Cl py
Vector 67 Occ=0.000000D+00 E= 1.080519D-01
MO Center= 5.9D-01, 1.9D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.311008 5 C pz 212 -5.383313 7 Cl s
175 4.594278 6 Cl s 138 2.832495 5 C s
54 -1.828814 2 S pz 252 -1.714080 8 Cl pz
215 1.663710 7 Cl pz 51 -1.481141 2 S s
249 -1.273862 8 Cl s 213 -1.238158 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.090681D-01
MO Center= 1.0D+00, 6.1D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 9.462896 5 C px 249 -9.254974 8 Cl s
138 7.533971 5 C s 51 6.915228 2 S s
212 -3.581689 7 Cl s 175 -2.388626 6 Cl s
52 2.249095 2 S px 140 2.063054 5 C py
250 1.783474 8 Cl px 251 -1.772538 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.133573D-01
MO Center= 9.8D-01, -1.0D-01, 8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.359949 5 C s 175 -9.489708 6 Cl s
212 -5.429368 7 Cl s 140 4.534186 5 C py
141 -2.963863 5 C pz 249 -2.930469 8 Cl s
178 -2.559910 6 Cl pz 215 2.243642 7 Cl pz
177 1.804094 6 Cl py 251 -1.625782 8 Cl py
Vector 70 Occ=0.000000D+00 E= 1.216045D-01
MO Center= 9.9D-01, 2.8D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.629220 5 C s 212 -4.884098 7 Cl s
175 -2.998512 6 Cl s 140 2.799739 5 C py
213 2.079193 7 Cl px 252 -1.773862 8 Cl pz
215 1.555566 7 Cl pz 139 -1.390172 5 C px
80 -1.344747 3 O s 141 1.108618 5 C pz
Vector 71 Occ=0.000000D+00 E= 1.253289D-01
MO Center= 4.2D-01, 8.4D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.883456 5 C s 212 -11.851751 7 Cl s
141 5.509209 5 C pz 140 4.897777 5 C py
175 -3.083501 6 Cl s 214 2.809222 7 Cl py
178 -2.288547 6 Cl pz 51 1.979014 2 S s
215 1.825491 7 Cl pz 80 -1.354264 3 O s
Vector 72 Occ=0.000000D+00 E= 1.259193D-01
MO Center= 4.3D-01, 6.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.975416 6 Cl s 138 -7.477198 5 C s
141 5.502978 5 C pz 140 -3.274537 5 C py
177 -2.063603 6 Cl py 53 -1.510690 2 S py
215 -1.427083 7 Cl pz 176 -1.363913 6 Cl px
178 1.350415 6 Cl pz 214 1.259550 7 Cl py
Vector 73 Occ=0.000000D+00 E= 1.317636D-01
MO Center= 6.1D-03, -3.6D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.503335 5 C s 249 -10.599726 8 Cl s
175 -8.233645 6 Cl s 212 -7.696567 7 Cl s
139 3.498266 5 C px 250 2.886700 8 Cl px
51 2.526504 2 S s 178 -2.240548 6 Cl pz
109 -2.122388 4 O s 177 1.786898 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.467440D-01
MO Center= 5.5D-01, 2.4D-01, -1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.120415 5 C s 249 -6.113607 8 Cl s
212 -4.801744 7 Cl s 139 4.091132 5 C px
51 -3.827861 2 S s 140 -2.988734 5 C py
175 -2.685407 6 Cl s 52 -1.726784 2 S px
14 1.712049 1 O s 176 -1.642153 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.605215D-01
MO Center= 3.3D-01, 2.2D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.367154 5 C s 249 -7.101818 8 Cl s
212 -5.623957 7 Cl s 175 2.772279 6 Cl s
159 -2.511055 6 Cl s 250 2.400257 8 Cl px
215 1.990768 7 Cl pz 178 1.815131 6 Cl pz
109 -1.562498 4 O s 140 -1.315367 5 C py
Vector 76 Occ=0.000000D+00 E= 1.737755D-01
MO Center= 1.2D-01, -9.6D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 18.230010 8 Cl s 138 -12.300820 5 C s
212 -8.120581 7 Cl s 139 -7.735265 5 C px
140 6.035942 5 C py 51 5.449672 2 S s
250 -4.953814 8 Cl px 141 3.345979 5 C pz
233 -2.487459 8 Cl s 196 2.408635 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.869487D-01
MO Center= -1.2D+00, -1.6D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.642645 5 C s 212 -15.839489 7 Cl s
175 -13.780077 6 Cl s 140 8.226449 5 C py
249 -8.211972 8 Cl s 51 -4.830632 2 S s
35 -4.248897 2 S s 215 3.840139 7 Cl pz
14 3.390992 1 O s 178 -3.116881 6 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.899360D-01
MO Center= -8.8D-01, -6.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.341279 5 C s 175 -18.196819 6 Cl s
139 -10.472352 5 C px 140 5.835285 5 C py
212 -5.372995 7 Cl s 249 4.845690 8 Cl s
109 -4.752740 4 O s 178 -4.262362 6 Cl pz
141 -3.290311 5 C pz 177 3.192648 6 Cl py
Vector 79 Occ=0.000000D+00 E= 2.061065D-01
MO Center= -2.2D-01, -1.1D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.447660 5 C px 249 -9.839136 8 Cl s
212 7.102284 7 Cl s 109 4.794651 4 O s
141 -3.947474 5 C pz 138 -3.158859 5 C s
51 2.823196 2 S s 140 -2.196318 5 C py
213 -2.173112 7 Cl px 134 -1.828145 5 C s
Vector 80 Occ=0.000000D+00 E= 2.257886D-01
MO Center= -1.4D+00, -5.0D-01, 6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.397263 5 C s 212 -11.472677 7 Cl s
175 -10.721616 6 Cl s 140 9.017050 5 C py
109 -4.965620 4 O s 35 4.743678 2 S s
51 -4.390492 2 S s 139 -3.898840 5 C px
52 -3.385322 2 S px 111 -3.117209 4 O py
Vector 81 Occ=0.000000D+00 E= 2.286224D-01
MO Center= -1.9D+00, -9.9D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.269510 5 C s 249 -7.025494 8 Cl s
212 -3.361488 7 Cl s 139 2.689808 5 C px
141 2.104450 5 C pz 109 -1.849218 4 O s
140 -1.821011 5 C py 250 1.707311 8 Cl px
35 1.443274 2 S s 81 -1.396866 3 O px
Vector 82 Occ=0.000000D+00 E= 2.390266D-01
MO Center= -1.4D+00, -5.1D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.865406 5 C s 212 -10.939845 7 Cl s
175 -10.114924 6 Cl s 140 5.808259 5 C py
139 -5.617304 5 C px 134 -4.907816 5 C s
249 2.907418 8 Cl s 51 -2.818998 2 S s
178 -2.350492 6 Cl pz 215 2.289815 7 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.426602D-01
MO Center= -1.6D+00, -6.1D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.298128 8 Cl s 139 9.540374 5 C px
51 5.605376 2 S s 175 3.683916 6 Cl s
80 3.119359 3 O s 267 -3.066478 9 H s
140 -1.996063 5 C py 82 -1.912669 3 O py
250 1.862344 8 Cl px 134 -1.696653 5 C s
Vector 84 Occ=0.000000D+00 E= 2.555022D-01
MO Center= -2.3D+00, -4.8D-02, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.459078 2 S s 109 -3.676975 4 O s
175 -3.517010 6 Cl s 48 3.383954 2 S px
110 3.239281 4 O px 141 -2.925341 5 C pz
50 -2.683905 2 S pz 212 2.476941 7 Cl s
49 -2.363958 2 S py 35 2.322987 2 S s
Vector 85 Occ=0.000000D+00 E= 2.594484D-01
MO Center= -1.4D+00, -7.7D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.158874 5 C s 212 -13.145448 7 Cl s
175 -12.647855 6 Cl s 140 8.822998 5 C py
51 -6.505197 2 S s 139 -6.181137 5 C px
80 -4.896415 3 O s 249 4.321808 8 Cl s
48 -3.481048 2 S px 267 3.434399 9 H s
Vector 86 Occ=0.000000D+00 E= 2.745157D-01
MO Center= -1.1D+00, -1.8D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.470813 5 C s 175 -11.287119 6 Cl s
212 -9.433235 7 Cl s 140 5.655845 5 C py
249 -5.282209 8 Cl s 14 -3.336686 1 O s
178 -2.498879 6 Cl pz 215 2.263066 7 Cl pz
48 -2.210823 2 S px 52 2.215799 2 S px
Vector 87 Occ=0.000000D+00 E= 2.872502D-01
MO Center= -1.6D+00, -9.2D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.362904 5 C s 249 -13.017337 8 Cl s
51 -10.344725 2 S s 212 -8.853929 7 Cl s
14 7.252046 1 O s 109 -4.607743 4 O s
141 4.064275 5 C pz 250 3.401742 8 Cl px
53 3.274374 2 S py 48 3.189483 2 S px
Vector 88 Occ=0.000000D+00 E= 2.965845D-01
MO Center= -1.4D-01, -5.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.537636 5 C s 175 -11.645937 6 Cl s
249 -7.299037 8 Cl s 141 -6.852857 5 C pz
51 -5.746915 2 S s 177 2.616418 6 Cl py
112 2.582234 4 O pz 109 -2.341781 4 O s
110 -2.311835 4 O px 250 2.222586 8 Cl px
Vector 89 Occ=0.000000D+00 E= 3.033794D-01
MO Center= 2.8D-01, -4.0D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 38.994519 5 C s 212 -13.070403 7 Cl s
249 -11.150527 8 Cl s 175 -10.292390 6 Cl s
14 -5.613088 1 O s 109 -5.437683 4 O s
110 -4.059689 4 O px 50 -3.415293 2 S pz
80 2.766598 3 O s 215 2.732244 7 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.135930D-01
MO Center= -1.2D+00, -8.4D-01, 3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.197559 2 S s 249 -5.143472 8 Cl s
141 4.999030 5 C pz 80 -4.431334 3 O s
212 -4.451452 7 Cl s 175 4.322519 6 Cl s
138 4.188624 5 C s 139 4.109982 5 C px
109 -3.848166 4 O s 50 3.403259 2 S pz
Vector 91 Occ=0.000000D+00 E= 3.150710D-01
MO Center= -1.0D+00, -2.5D-01, -8.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.920333 5 C s 175 -8.012180 6 Cl s
249 -7.272452 8 Cl s 212 -5.519197 7 Cl s
51 -3.478133 2 S s 267 3.122492 9 H s
134 -2.910777 5 C s 109 -2.648872 4 O s
50 -2.564352 2 S pz 49 2.281507 2 S py
Vector 92 Occ=0.000000D+00 E= 3.316818D-01
MO Center= -1.0D+00, -5.5D-01, 8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.850328 3 O s 138 -10.507931 5 C s
212 7.665572 7 Cl s 139 6.235333 5 C px
175 6.003136 6 Cl s 249 -5.887560 8 Cl s
140 -4.066902 5 C py 49 3.932081 2 S py
51 -3.433745 2 S s 267 -3.069004 9 H s
Vector 93 Occ=0.000000D+00 E= 3.411074D-01
MO Center= 6.2D-01, 2.3D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -5.863572 2 S s 14 5.333198 1 O s
140 -4.968577 5 C py 249 -4.080900 8 Cl s
139 3.848154 5 C px 212 3.274314 7 Cl s
141 -3.019619 5 C pz 80 2.832441 3 O s
138 2.661684 5 C s 233 -2.506049 8 Cl s
Vector 94 Occ=0.000000D+00 E= 3.431909D-01
MO Center= 5.2D-01, 5.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.688070 5 C s 175 -6.559988 6 Cl s
212 -3.509635 7 Cl s 139 -3.468865 5 C px
178 -2.871503 6 Cl pz 249 2.547607 8 Cl s
140 2.366672 5 C py 159 2.344622 6 Cl s
141 2.216559 5 C pz 196 -2.140096 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.626093D-01
MO Center= -5.9D-01, 1.8D-01, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -12.874069 7 Cl s 138 12.690484 5 C s
139 -9.194169 5 C px 249 8.468183 8 Cl s
140 7.675134 5 C py 175 -6.676461 6 Cl s
51 5.159044 2 S s 134 -5.109102 5 C s
109 -4.502217 4 O s 141 4.213605 5 C pz
Vector 96 Occ=0.000000D+00 E= 3.784832D-01
MO Center= 6.8D-01, -2.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.065472 5 C s 175 -7.388723 6 Cl s
109 -6.161787 4 O s 14 5.847624 1 O s
51 -3.333547 2 S s 140 2.894501 5 C py
212 -2.758342 7 Cl s 50 2.533103 2 S pz
141 -2.509301 5 C pz 139 -2.382699 5 C px
Vector 97 Occ=0.000000D+00 E= 3.878697D-01
MO Center= -2.7D-01, 4.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.940865 5 C s 134 9.926722 5 C s
212 -6.552606 7 Cl s 175 -4.995559 6 Cl s
109 -4.697049 4 O s 51 -4.175188 2 S s
249 -4.131744 8 Cl s 159 -3.632408 6 Cl s
130 -2.715124 5 C s 174 -1.951361 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.971180D-01
MO Center= -6.1D-01, -1.9D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.125789 5 C s 175 -13.957678 6 Cl s
212 -10.662293 7 Cl s 109 -9.908248 4 O s
139 -8.804734 5 C px 134 6.048328 5 C s
140 5.561996 5 C py 267 -3.242453 9 H s
49 -2.825110 2 S py 196 -2.747522 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.070355D-01
MO Center= 5.5D-01, 5.9D-01, 1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.562396 5 C s 175 -5.523837 6 Cl s
109 -4.991474 4 O s 212 -4.954662 7 Cl s
134 4.878355 5 C s 80 -4.710015 3 O s
14 2.834133 1 O s 139 -2.426678 5 C px
140 2.181219 5 C py 50 1.965798 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.122513D-01
MO Center= 1.2D-01, 3.8D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.925532 5 C s 212 -6.925528 7 Cl s
139 -5.245781 5 C px 80 -4.960881 3 O s
249 4.203807 8 Cl s 141 3.413736 5 C pz
134 -2.426038 5 C s 49 -2.231799 2 S py
140 1.913540 5 C py 233 1.743163 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.256751D-01
MO Center= 1.5D+00, 2.3D-01, -4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.455712 5 C s 134 3.566657 5 C s
212 -3.398456 7 Cl s 249 -2.779547 8 Cl s
109 -2.722158 4 O s 14 2.443804 1 O s
159 -2.300730 6 Cl s 80 -2.041394 3 O s
51 -1.871700 2 S s 137 -1.628872 5 C pz
Vector 102 Occ=0.000000D+00 E= 4.285731D-01
MO Center= 1.7D+00, 8.8D-02, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.204347 8 Cl s 139 -1.896116 5 C px
196 1.857377 7 Cl s 247 1.338442 8 Cl py
105 -1.325681 4 O s 136 -1.310735 5 C py
80 -1.269110 3 O s 140 1.271393 5 C py
212 -1.217493 7 Cl s 51 1.185771 2 S s
Vector 103 Occ=0.000000D+00 E= 4.356062D-01
MO Center= 1.2D+00, 7.4D-01, 5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.276748 7 Cl px 213 -1.232136 7 Cl px
252 1.094433 8 Cl pz 248 -0.915459 8 Cl pz
174 0.891384 6 Cl pz 138 0.850188 5 C s
35 -0.832776 2 S s 212 -0.746273 7 Cl s
14 0.730063 1 O s 109 -0.703893 4 O s
Vector 104 Occ=0.000000D+00 E= 4.363716D-01
MO Center= 1.1D+00, 1.4D-01, 1.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.603392 5 C s 249 -6.467253 8 Cl s
134 3.868104 5 C s 139 3.679102 5 C px
233 2.021249 8 Cl s 175 -1.995551 6 Cl s
51 1.764273 2 S s 250 1.542780 8 Cl px
212 -1.355921 7 Cl s 130 -1.232362 5 C s
Vector 105 Occ=0.000000D+00 E= 4.369025D-01
MO Center= 9.7D-01, 2.7D-01, 5.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.981923 5 C s 110 -2.044089 4 O px
139 1.857187 5 C px 249 -1.707195 8 Cl s
109 1.642505 4 O s 233 -1.608389 8 Cl s
267 1.292704 9 H s 135 1.261926 5 C px
49 1.252907 2 S py 14 -1.168398 1 O s
Vector 106 Occ=0.000000D+00 E= 4.474785D-01
MO Center= 4.3D-01, 7.0D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.021621 5 C s 35 -3.353663 2 S s
134 3.058157 5 C s 212 -2.751006 7 Cl s
14 2.593565 1 O s 249 -2.239822 8 Cl s
51 -1.942219 2 S s 175 1.472379 6 Cl s
267 1.383011 9 H s 50 1.357460 2 S pz
Vector 107 Occ=0.000000D+00 E= 4.671292D-01
MO Center= 4.3D-01, 5.0D-01, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.549896 1 O s 138 4.882799 5 C s
134 4.244644 5 C s 109 -3.618273 4 O s
50 2.689340 2 S pz 196 2.615293 7 Cl s
35 -2.550721 2 S s 212 -2.325890 7 Cl s
159 2.290473 6 Cl s 249 -2.198247 8 Cl s
Vector 108 Occ=0.000000D+00 E= 4.738434D-01
MO Center= 1.3D-01, 1.3D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.785740 8 Cl s 138 -6.923132 5 C s
139 -6.233401 5 C px 80 -4.364752 3 O s
14 -4.204667 1 O s 267 2.995367 9 H s
35 2.788640 2 S s 134 -2.588717 5 C s
49 -2.173876 2 S py 109 1.903985 4 O s
Vector 109 Occ=0.000000D+00 E= 4.741873D-01
MO Center= 1.7D-01, 6.4D-01, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.244352 5 C s 35 3.960566 2 S s
80 -3.355709 3 O s 159 -3.259462 6 Cl s
140 3.231176 5 C py 212 -3.072492 7 Cl s
14 -2.875669 1 O s 249 2.390580 8 Cl s
139 -2.126915 5 C px 175 -1.692059 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.787242D-01
MO Center= 1.2D+00, 2.9D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.045960 8 Cl s 175 -4.811052 6 Cl s
14 -4.193467 1 O s 51 3.709192 2 S s
140 3.546443 5 C py 212 -3.381358 7 Cl s
139 -2.951651 5 C px 109 2.221766 4 O s
233 -2.042807 8 Cl s 50 -1.710698 2 S pz
Vector 111 Occ=0.000000D+00 E= 4.903065D-01
MO Center= 4.8D-01, 1.2D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.834169 5 C s 212 -9.843628 7 Cl s
175 -6.141540 6 Cl s 140 5.617032 5 C py
80 -3.782313 3 O s 233 -3.275187 8 Cl s
35 -2.260283 2 S s 134 -2.138356 5 C s
110 -2.001828 4 O px 215 1.955776 7 Cl pz
Vector 112 Occ=0.000000D+00 E= 4.993077D-01
MO Center= 4.4D-01, -9.8D-02, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.785105 5 C s 212 -6.113887 7 Cl s
109 -3.613497 4 O s 80 -3.396833 3 O s
35 2.694616 2 S s 14 2.529564 1 O s
50 2.528667 2 S pz 159 -2.481460 6 Cl s
139 -2.341486 5 C px 140 2.119249 5 C py
Vector 113 Occ=0.000000D+00 E= 5.174610D-01
MO Center= -3.8D-01, 4.2D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.717015 5 C s 212 -11.480115 7 Cl s
175 -11.234180 6 Cl s 51 -10.928368 2 S s
139 -9.317626 5 C px 140 7.055413 5 C py
109 -6.158718 4 O s 35 -5.837276 2 S s
14 4.752247 1 O s 196 -4.225278 7 Cl s
center of mass
--------------
x = -0.05698954 y = 0.05275739 z = -0.03745507
moments of inertia (a.u.)
------------------
1381.609335080007 -419.902273509945 75.604251696891
-419.902273509945 2568.985757402144 83.634871272072
75.604251696891 83.634871272072 2554.397428188762
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.486249 5.267050 5.267050 -11.020349
1 0 1 0 -0.483110 -0.821002 -0.821002 1.158894
1 0 0 1 0.422861 1.554218 1.554218 -2.685576
2 2 0 0 -53.682851 -493.530478 -493.530478 933.378106
2 1 1 0 1.477645 -108.741341 -108.741341 218.960328
2 1 0 1 -2.480211 18.783086 18.783086 -40.046383
2 0 2 0 -50.055017 -198.359713 -198.359713 346.664409
2 0 1 1 -0.770620 22.202781 22.202781 -45.176183
2 0 0 2 -56.638950 -199.630336 -199.630336 342.621723
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.652695 -1.244947 -2.050473 0.001015 0.000628 0.000391
2 S -3.601373 -0.686132 0.404861 -0.001277 -0.000390 0.000951
3 O -4.141899 -3.040561 2.272417 -0.000000 0.001714 -0.000431
4 O -0.299323 -1.512961 0.081845 -0.000898 -0.001543 -0.000169
5 C 1.415428 0.356829 -0.143756 0.001287 0.004099 -0.000891
6 Cl 0.807376 2.378943 -2.845138 -0.000314 -0.001093 0.000411
7 Cl 1.508008 2.350567 2.664270 -0.000676 -0.000717 -0.000155
8 Cl 4.446857 -1.140370 -0.529749 0.000923 -0.000987 -0.000026
9 H -4.097704 -4.631604 1.349351 -0.000060 -0.001712 -0.000083
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.13 |
----------------------------------------
| WALL | 0.00 | 4.45 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -2043.31572591 -2.7D-04 0.00184 0.00074 0.05515 0.13575 269.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44401 -0.00087
2 Stretch 2 3 1.61579 -0.00030
3 Stretch 2 4 1.80941 0.00045
4 Stretch 3 9 0.97366 0.00152
5 Stretch 4 5 1.34783 0.00184
6 Stretch 5 6 1.81440 -0.00091
7 Stretch 5 7 1.82306 -0.00056
8 Stretch 5 8 1.80077 0.00126
9 Bend 1 2 3 108.91903 0.00035
10 Bend 1 2 4 103.74142 -0.00062
11 Bend 2 3 9 110.83492 0.00077
12 Bend 2 4 5 118.75091 -0.00039
13 Bend 3 2 4 92.42299 0.00042
14 Bend 4 5 6 112.54050 -0.00071
15 Bend 4 5 7 111.76114 -0.00079
16 Bend 4 5 8 106.66613 -0.00030
17 Bend 6 5 7 107.79664 0.00077
18 Bend 6 5 8 109.15271 0.00051
19 Bend 7 5 8 108.85255 0.00058
20 Torsion 1 2 3 9 33.81534 -0.00020
21 Torsion 1 2 4 5 104.67568 -0.00064
22 Torsion 2 4 5 6 -58.43878 -0.00021
23 Torsion 2 4 5 7 63.02698 -0.00030
24 Torsion 2 4 5 8 -178.11187 -0.00022
25 Torsion 3 2 4 5 -145.17722 -0.00025
26 Torsion 4 2 3 9 -71.60115 0.00026
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 155.9
Time prior to 1st pass: 155.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3150887323 -2.83D+03 4.09D-04 3.92D-03 156.9
d= 0,ls=0.0,diis 2 -2043.3157845318 -6.96D-04 1.03D-04 1.88D-04 158.0
d= 0,ls=0.0,diis 3 -2043.3157495440 3.50D-05 5.96D-05 6.10D-04 159.0
d= 0,ls=0.0,diis 4 -2043.3158054099 -5.59D-05 1.58D-05 1.28D-05 160.0
d= 0,ls=0.0,diis 5 -2043.3158064926 -1.08D-06 4.66D-06 1.83D-06 161.0
d= 0,ls=0.0,diis 6 -2043.3158066169 -1.24D-07 2.30D-06 5.50D-07 162.0
Total DFT energy = -2043.315806616875
One electron energy = -4376.224249401881
Coulomb energy = 1692.790090449933
Exchange-Corr. energy = -142.016216039000
Nuclear repulsion energy = 782.134568374072
Numeric. integr. density = 97.999998512833
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093435D+00
MO Center= -1.9D+00, -3.6D-01, 2.0D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.579188 2 S py 41 0.403969 2 S pz
37 0.310202 2 S py 38 0.216427 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174054D+00
MO Center= -1.8D+00, -9.3D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331391 2 S s 72 0.303036 3 O s
6 0.261024 1 O s 101 0.214424 4 O s
76 0.188324 3 O s 33 -0.184349 2 S s
10 0.166400 1 O s
Vector 26 Occ=2.000000D+00 E=-1.111798D+00
MO Center= -4.2D-01, -6.6D-01, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.429652 4 O s 105 0.277571 4 O s
130 0.232130 5 C s 72 -0.217659 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079851D+00
MO Center= -2.2D+00, -1.0D+00, -4.1D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.391054 1 O s 72 -0.370254 3 O s
76 -0.223628 3 O s 10 0.220024 1 O s
Vector 28 Occ=2.000000D+00 E=-9.179679D-01
MO Center= 9.3D-01, 3.4D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.338008 8 Cl s 158 0.318576 6 Cl s
195 0.305226 7 Cl s 130 0.267409 5 C s
101 -0.202178 4 O s 231 -0.191414 8 Cl s
157 -0.178379 6 Cl s 194 -0.171498 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.514237D-01
MO Center= 1.5D+00, 1.3D-01, -3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.554586 8 Cl s 158 -0.364449 6 Cl s
231 -0.305397 8 Cl s 195 -0.244114 7 Cl s
157 0.202330 6 Cl s 233 0.196752 8 Cl s
230 -0.168663 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.468090D-01
MO Center= 6.6D-01, 1.1D+00, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.539060 7 Cl s 158 -0.455772 6 Cl s
194 -0.300138 7 Cl s 157 0.253669 6 Cl s
196 0.209397 7 Cl s 159 -0.176772 6 Cl s
193 -0.165883 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.532509D-01
MO Center= -1.4D+00, -8.6D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480991 2 S s 33 -0.232965 2 S s
6 -0.217678 1 O s 74 0.170396 3 O py
232 0.165853 8 Cl s 10 -0.163180 1 O s
35 0.153636 2 S s
Vector 32 Occ=2.000000D+00 E=-6.560486D-01
MO Center= -5.2D-01, -5.9D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.322953 5 C s 232 -0.199852 8 Cl s
74 0.179139 3 O py 138 -0.173162 5 C s
102 0.164986 4 O px 195 -0.159771 7 Cl s
45 -0.156750 2 S px
Vector 33 Occ=2.000000D+00 E=-5.867999D-01
MO Center= -6.2D-01, -1.5D-01, 1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.256524 5 C s 138 -0.194671 5 C s
158 -0.188915 6 Cl s 34 0.183278 2 S s
74 -0.176007 3 O py 195 -0.154935 7 Cl s
10 -0.153991 1 O s
Vector 34 Occ=2.000000D+00 E=-5.496686D-01
MO Center= -9.4D-01, -3.2D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.312103 5 C s 10 -0.227906 1 O s
34 0.204391 2 S s 46 0.175569 2 S py
6 -0.168822 1 O s 130 -0.157490 5 C s
Vector 35 Occ=2.000000D+00 E=-5.353816D-01
MO Center= -8.5D-01, -6.9D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.193253 5 C s 10 0.178273 1 O s
46 0.176300 2 S py 75 0.170525 3 O pz
9 -0.150845 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.170014D-01
MO Center= 3.4D-01, 3.3D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.237064 5 C pz 104 0.195350 4 O pz
170 0.174994 6 Cl py 108 0.172636 4 O pz
207 -0.163534 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.005438D-01
MO Center= -6.1D-01, -7.2D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214255 3 O pz 46 0.206493 2 S py
138 0.201933 5 C s 243 -0.188545 8 Cl px
131 0.170235 5 C px 79 0.167328 3 O pz
Vector 38 Occ=2.000000D+00 E=-4.550675D-01
MO Center= -8.1D-01, -5.5D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.202826 4 O s 45 -0.177261 2 S px
73 -0.175626 3 O px 77 -0.156731 3 O px
208 -0.155492 7 Cl pz 132 0.154372 5 C py
9 0.152963 1 O pz 101 0.153691 4 O s
243 0.152688 8 Cl px
Vector 39 Occ=2.000000D+00 E=-4.450932D-01
MO Center= -1.9D+00, -5.5D-01, -2.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265819 1 O px 11 0.222964 1 O px
47 -0.182729 2 S pz 3 0.180749 1 O px
46 -0.163635 2 S py 76 0.160197 3 O s
Vector 40 Occ=2.000000D+00 E=-4.162315D-01
MO Center= -1.4D+00, -1.0D+00, 5.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.326761 3 O px 77 0.305838 3 O px
69 0.224506 3 O px 138 0.219790 5 C s
Vector 41 Occ=2.000000D+00 E=-3.931334D-01
MO Center= -5.4D-01, -2.8D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.184231 6 Cl px 104 0.169056 4 O pz
108 0.161128 4 O pz 9 0.152213 1 O pz
208 0.152285 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.721008D-01
MO Center= 5.7D-01, 3.2D-02, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.319220 7 Cl px 197 -0.200396 7 Cl px
209 0.198441 7 Cl px 244 0.196691 8 Cl py
243 0.186931 8 Cl px 245 0.155453 8 Cl pz
203 0.150811 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.628067D-01
MO Center= -1.3D-01, -1.7D-01, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.271535 6 Cl px 245 -0.223849 8 Cl pz
138 -0.194587 5 C s 160 -0.169844 6 Cl px
8 0.167093 1 O py 172 0.163295 6 Cl px
12 0.159717 1 O py
Vector 44 Occ=2.000000D+00 E=-3.609016D-01
MO Center= 4.3D-01, 9.5D-01, -5.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.341321 6 Cl py 207 0.338878 7 Cl py
161 -0.213006 6 Cl py 198 -0.211271 7 Cl py
173 0.206146 6 Cl py 210 0.206934 7 Cl py
167 0.160546 6 Cl py 204 0.159252 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.485804D-01
MO Center= 3.6D-01, 7.4D-04, -8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.253333 6 Cl pz 245 0.245824 8 Cl pz
104 0.241004 4 O pz 108 0.238798 4 O pz
208 0.221213 7 Cl pz 100 0.166408 4 O pz
248 0.164659 8 Cl pz 175 0.162942 6 Cl s
162 -0.161429 6 Cl pz 174 0.152249 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.337994D-01
MO Center= -1.1D-01, 2.0D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.305398 6 Cl px 244 -0.223738 8 Cl py
206 0.208146 7 Cl px 172 0.207063 6 Cl px
160 -0.188228 6 Cl px 35 0.187267 2 S s
34 0.169073 2 S s 8 -0.167972 1 O py
12 -0.164107 1 O py
Vector 47 Occ=2.000000D+00 E=-3.275551D-01
MO Center= 8.6D-01, -1.9D-01, 8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.347936 8 Cl py 206 -0.238586 7 Cl px
247 0.232825 8 Cl py 235 -0.213500 8 Cl py
243 0.203035 8 Cl px 209 -0.162740 7 Cl px
241 0.162398 8 Cl py 35 0.161501 2 S s
Vector 48 Occ=2.000000D+00 E=-3.236827D-01
MO Center= 4.1D-01, 5.7D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.268303 6 Cl px 170 0.210083 6 Cl py
206 -0.205673 7 Cl px 245 0.188588 8 Cl pz
172 0.182890 6 Cl px 207 -0.180158 7 Cl py
208 0.166784 7 Cl pz 160 -0.164256 6 Cl px
108 -0.152461 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.165790D-01
MO Center= 1.1D+00, 7.0D-01, -6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.324792 8 Cl pz 207 0.252630 7 Cl py
170 -0.236590 6 Cl py 171 -0.223812 6 Cl pz
248 0.223057 8 Cl pz 206 -0.209555 7 Cl px
236 -0.197809 8 Cl pz 210 0.172001 7 Cl py
208 -0.169760 7 Cl pz 173 -0.160649 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.482800D-02
MO Center= -1.5D+00, -2.5D-01, 9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.202673 5 C s 48 -0.754244 2 S px
175 -0.539525 6 Cl s 212 -0.523595 7 Cl s
45 -0.510182 2 S px 80 -0.463495 3 O s
109 0.410119 4 O s 140 0.302359 5 C py
42 -0.247115 2 S px 110 -0.220530 4 O px
Vector 51 Occ=0.000000D+00 E=-6.722263D-02
MO Center= 1.1D+00, 3.6D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.018823 5 C s 249 -1.582267 8 Cl s
175 -1.328143 6 Cl s 212 -1.299797 7 Cl s
134 0.726104 5 C s 139 0.646720 5 C px
130 0.485052 5 C s 250 0.451657 8 Cl px
140 0.444263 5 C py 215 0.412013 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.960043D-02
MO Center= -1.3D+00, -7.5D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.087867 7 Cl s 138 1.033151 5 C s
80 0.760276 3 O s 50 -0.719923 2 S pz
14 -0.708612 1 O s 249 0.666865 8 Cl s
268 -0.614776 9 H s 140 0.559561 5 C py
139 -0.502755 5 C px 175 -0.463428 6 Cl s
Vector 53 Occ=0.000000D+00 E=-1.941314D-02
MO Center= -5.6D-01, -4.4D-01, -8.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.051131 6 Cl s 268 0.721228 9 H s
141 0.616991 5 C pz 14 -0.423692 1 O s
137 0.424830 5 C pz 267 0.403895 9 H s
249 -0.378767 8 Cl s 50 -0.376061 2 S pz
212 -0.355228 7 Cl s 35 0.344045 2 S s
Vector 54 Occ=0.000000D+00 E=-1.643001D-02
MO Center= -2.1D-02, -7.2D-01, -4.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.371988 6 Cl s 138 1.317827 5 C s
249 1.260853 8 Cl s 139 -0.934563 5 C px
140 0.769066 5 C py 268 0.771370 9 H s
212 -0.718768 7 Cl s 109 -0.688251 4 O s
178 -0.507453 6 Cl pz 250 -0.434295 8 Cl px
Vector 55 Occ=0.000000D+00 E= 2.210594D-03
MO Center= -8.3D-01, 2.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.811638 7 Cl s 249 -1.808303 8 Cl s
139 1.144228 5 C px 140 -1.022707 5 C py
14 -0.966657 1 O s 141 -0.864551 5 C pz
50 -0.857612 2 S pz 80 0.730604 3 O s
250 0.659240 8 Cl px 215 -0.585574 7 Cl pz
Vector 56 Occ=0.000000D+00 E= 1.536638D-02
MO Center= 8.0D-02, 8.4D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.985342 8 Cl s 139 -2.346630 5 C px
51 -1.939756 2 S s 138 -1.427031 5 C s
140 1.389248 5 C py 175 -1.181291 6 Cl s
250 -1.041839 8 Cl px 134 0.979540 5 C s
53 -0.547505 2 S py 52 -0.522995 2 S px
Vector 57 Occ=0.000000D+00 E= 2.923926D-02
MO Center= -1.3D+00, -6.2D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.728731 5 C s 139 -2.063074 5 C px
249 1.801042 8 Cl s 175 -1.664901 6 Cl s
212 -1.452123 7 Cl s 35 1.444780 2 S s
52 -1.421312 2 S px 109 -0.995450 4 O s
49 -0.948400 2 S py 140 0.927453 5 C py
Vector 58 Occ=0.000000D+00 E= 3.138602D-02
MO Center= -3.1D-01, -8.5D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.031791 2 S s 138 0.966711 5 C s
268 -0.742062 9 H s 14 -0.702909 1 O s
54 -0.588976 2 S pz 35 0.576466 2 S s
140 -0.558711 5 C py 52 0.545560 2 S px
178 -0.548046 6 Cl pz 48 -0.539881 2 S px
Vector 59 Occ=0.000000D+00 E= 5.007896D-02
MO Center= 4.7D-01, 1.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.791207 7 Cl s 138 1.738119 5 C s
175 1.640336 6 Cl s 51 -1.071224 2 S s
141 1.055275 5 C pz 178 0.969307 6 Cl pz
215 0.832267 7 Cl pz 177 -0.805630 6 Cl py
54 0.789289 2 S pz 139 -0.699799 5 C px
Vector 60 Occ=0.000000D+00 E= 5.777735D-02
MO Center= 1.7D-01, 4.1D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.299409 7 Cl s 249 -1.943304 8 Cl s
139 1.350962 5 C px 51 1.098954 2 S s
214 -1.088775 7 Cl py 141 -1.082330 5 C pz
52 -1.076915 2 S px 215 -1.021905 7 Cl pz
48 0.913047 2 S px 250 0.871738 8 Cl px
Vector 61 Occ=0.000000D+00 E= 6.521022D-02
MO Center= 5.8D-01, -3.1D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.319751 5 C s 51 -5.384963 2 S s
139 -4.176154 5 C px 175 -2.747703 6 Cl s
212 -2.383292 7 Cl s 52 -2.038264 2 S px
14 1.711721 1 O s 249 1.569193 8 Cl s
140 1.002815 5 C py 268 0.941657 9 H s
Vector 62 Occ=0.000000D+00 E= 7.038070D-02
MO Center= -1.2D+00, -8.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.164658 2 S s 138 -2.522468 5 C s
53 -1.867877 2 S py 268 -1.731107 9 H s
54 -1.110212 2 S pz 14 -1.023570 1 O s
212 0.993259 7 Cl s 80 -0.984698 3 O s
110 0.813181 4 O px 141 -0.809335 5 C pz
Vector 63 Occ=0.000000D+00 E= 7.841898D-02
MO Center= -4.7D-01, 5.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.860686 5 C s 140 3.573907 5 C py
212 -2.917540 7 Cl s 51 1.942869 2 S s
53 -1.941204 2 S py 175 -1.945269 6 Cl s
134 -1.513371 5 C s 178 -1.362391 6 Cl pz
215 1.284832 7 Cl pz 14 -0.950173 1 O s
Vector 64 Occ=0.000000D+00 E= 8.522120D-02
MO Center= -1.1D+00, -7.1D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.508309 5 C s 51 -5.144236 2 S s
212 -2.943508 7 Cl s 175 -2.624127 6 Cl s
140 2.307160 5 C py 268 2.267068 9 H s
53 1.619235 2 S py 14 1.541178 1 O s
249 -1.320275 8 Cl s 215 1.257696 7 Cl pz
Vector 65 Occ=0.000000D+00 E= 9.280710D-02
MO Center= 6.4D-02, -1.1D-03, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.685213 5 C s 51 -3.246617 2 S s
52 -1.908371 2 S px 175 -1.676697 6 Cl s
249 -1.448435 8 Cl s 267 -1.204910 9 H s
80 1.181499 3 O s 251 -1.008319 8 Cl py
53 -0.969410 2 S py 214 0.931692 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.793594D-02
MO Center= 6.7D-01, 1.3D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.492382 8 Cl s 139 -2.182112 5 C px
175 -2.129257 6 Cl s 212 2.030032 7 Cl s
138 -1.955086 5 C s 141 -1.915071 5 C pz
51 -1.465481 2 S s 268 1.091094 9 H s
53 0.920927 2 S py 177 -0.635992 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.081144D-01
MO Center= 6.2D-01, 1.5D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.124152 5 C pz 212 -5.842640 7 Cl s
175 4.117171 6 Cl s 138 3.984209 5 C s
249 -2.774681 8 Cl s 139 2.716717 5 C px
54 -1.832573 2 S pz 252 -1.784999 8 Cl pz
215 1.680886 7 Cl pz 213 -1.380498 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.091806D-01
MO Center= 9.0D-01, 4.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.425203 8 Cl s 139 9.314702 5 C px
138 8.979534 5 C s 51 7.114733 2 S s
175 -4.153455 6 Cl s 212 -3.192517 7 Cl s
140 2.575873 5 C py 52 2.375703 2 S px
141 -2.028949 5 C pz 251 -1.936765 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.132278D-01
MO Center= 1.0D+00, 6.6D-02, 2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.835106 5 C s 175 -9.041162 6 Cl s
212 -5.446703 7 Cl s 140 4.394378 5 C py
178 -2.567182 6 Cl pz 141 -2.469150 5 C pz
215 2.306660 7 Cl pz 249 -1.888756 8 Cl s
177 1.796433 6 Cl py 51 -1.597563 2 S s
Vector 70 Occ=0.000000D+00 E= 1.214737D-01
MO Center= 1.0D+00, 2.6D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.049957 5 C s 212 -5.595954 7 Cl s
175 -3.395142 6 Cl s 140 3.059708 5 C py
213 2.088017 7 Cl px 252 -1.792765 8 Cl pz
215 1.690332 7 Cl pz 80 -1.419758 3 O s
141 1.285516 5 C pz 109 -1.145914 4 O s
Vector 71 Occ=0.000000D+00 E= 1.249365D-01
MO Center= 4.4D-01, 9.1D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.657654 5 C s 212 -11.533261 7 Cl s
141 5.562833 5 C pz 140 4.509755 5 C py
214 2.862815 7 Cl py 175 -2.695677 6 Cl s
178 -2.217984 6 Cl pz 51 1.925599 2 S s
215 1.719058 7 Cl pz 177 -1.354927 6 Cl py
Vector 72 Occ=0.000000D+00 E= 1.260242D-01
MO Center= 4.1D-01, 6.9D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.916282 6 Cl s 138 -7.423517 5 C s
141 5.224566 5 C pz 140 -3.415108 5 C py
177 -2.020390 6 Cl py 53 -1.544707 2 S py
176 -1.467054 6 Cl px 215 -1.426650 7 Cl pz
51 -1.380269 2 S s 178 1.385500 6 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.324727D-01
MO Center= 4.6D-02, -3.8D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.720244 5 C s 249 -10.790633 8 Cl s
175 -8.293397 6 Cl s 212 -7.528546 7 Cl s
139 3.521811 5 C px 250 2.960627 8 Cl px
51 2.467557 2 S s 178 -2.218882 6 Cl pz
109 -2.185212 4 O s 177 1.826142 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.462572D-01
MO Center= 5.3D-01, 2.5D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.794543 5 C s 249 -6.570055 8 Cl s
139 4.469825 5 C px 212 -4.361969 7 Cl s
51 -3.819608 2 S s 140 -3.163090 5 C py
175 -2.511606 6 Cl s 14 1.769334 1 O s
52 -1.743082 2 S px 176 -1.651594 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.600636D-01
MO Center= 3.5D-01, 2.1D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.368458 5 C s 249 -7.766952 8 Cl s
212 -5.118604 7 Cl s 175 2.856506 6 Cl s
250 2.562465 8 Cl px 159 -2.489689 6 Cl s
215 1.880992 7 Cl pz 178 1.850413 6 Cl pz
140 -1.511570 5 C py 109 -1.401229 4 O s
Vector 76 Occ=0.000000D+00 E= 1.735851D-01
MO Center= 1.3D-01, -6.3D-02, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 17.601788 8 Cl s 138 -10.312013 5 C s
212 -9.007253 7 Cl s 139 -7.711399 5 C px
140 6.016655 5 C py 51 5.304342 2 S s
250 -4.775118 8 Cl px 141 3.624767 5 C pz
215 2.558021 7 Cl pz 196 2.477358 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.870015D-01
MO Center= -1.2D+00, -2.3D-01, -5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 38.934072 5 C s 212 -15.198539 7 Cl s
175 -12.498539 6 Cl s 249 -8.988837 8 Cl s
140 7.685299 5 C py 51 -4.615129 2 S s
35 -4.365797 2 S s 215 3.687596 7 Cl pz
14 3.407508 1 O s 178 -2.790093 6 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.901843D-01
MO Center= -8.9D-01, -6.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.962034 5 C s 175 -19.324654 6 Cl s
139 -10.031462 5 C px 212 -6.619460 7 Cl s
140 6.508558 5 C py 109 -4.895490 4 O s
178 -4.465759 6 Cl pz 249 3.780988 8 Cl s
177 3.339699 6 Cl py 141 -3.241311 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.058112D-01
MO Center= -2.1D-01, -8.7D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.664760 5 C px 249 -9.481734 8 Cl s
212 7.620454 7 Cl s 138 -5.308403 5 C s
109 5.103601 4 O s 141 -3.867998 5 C pz
51 3.157708 2 S s 140 -2.458525 5 C py
213 -2.190839 7 Cl px 134 -1.931332 5 C s
Vector 80 Occ=0.000000D+00 E= 2.254212D-01
MO Center= -1.4D+00, -5.5D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.893754 5 C s 175 -11.102707 6 Cl s
212 -11.018675 7 Cl s 140 9.318278 5 C py
51 -4.863503 2 S s 109 -4.660616 4 O s
35 4.437993 2 S s 139 -3.983317 5 C px
52 -3.355192 2 S px 134 3.080777 5 C s
Vector 81 Occ=0.000000D+00 E= 2.281577D-01
MO Center= -2.0D+00, -9.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.213821 5 C s 249 -7.673104 8 Cl s
212 -4.650817 7 Cl s 139 2.887078 5 C px
109 -2.445366 4 O s 35 2.103986 2 S s
141 1.914917 5 C pz 250 1.736229 8 Cl px
175 -1.658547 6 Cl s 14 -1.280646 1 O s
Vector 82 Occ=0.000000D+00 E= 2.377932D-01
MO Center= -1.5D+00, -5.2D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.656443 5 C s 212 -11.259818 7 Cl s
175 -9.838212 6 Cl s 140 5.901370 5 C py
134 -4.929976 5 C s 139 -4.420695 5 C px
215 2.400007 7 Cl pz 178 -2.261858 6 Cl pz
111 2.248580 4 O py 51 -2.213956 2 S s
Vector 83 Occ=0.000000D+00 E= 2.414878D-01
MO Center= -1.5D+00, -5.9D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.514097 8 Cl s 139 9.854011 5 C px
51 5.710801 2 S s 175 3.842874 6 Cl s
267 -2.734330 9 H s 80 2.713815 3 O s
140 -2.116823 5 C py 250 1.898499 8 Cl px
82 -1.713880 3 O py 141 -1.603981 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.558624D-01
MO Center= -2.3D+00, -3.2D-02, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.305213 5 C s 51 -6.602707 2 S s
212 -5.831265 7 Cl s 48 -4.028073 2 S px
109 3.667066 4 O s 110 -3.643960 4 O px
141 3.023133 5 C pz 50 2.670030 2 S pz
35 -2.385912 2 S s 49 2.136685 2 S py
Vector 85 Occ=0.000000D+00 E= 2.598488D-01
MO Center= -1.5D+00, -8.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.131948 5 C s 175 -12.223124 6 Cl s
212 -11.590176 7 Cl s 140 8.406051 5 C py
139 -5.886842 5 C px 51 -5.237517 2 S s
80 -4.625842 3 O s 249 4.489824 8 Cl s
267 3.398159 9 H s 83 3.254449 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.748154D-01
MO Center= -1.2D+00, -1.6D-01, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.875879 5 C s 175 -11.130529 6 Cl s
212 -9.003718 7 Cl s 249 -5.637044 8 Cl s
140 5.538684 5 C py 14 -3.290083 1 O s
178 -2.414216 6 Cl pz 52 2.271300 2 S px
215 2.185939 7 Cl pz 48 -2.064338 2 S px
Vector 87 Occ=0.000000D+00 E= 2.873593D-01
MO Center= -1.5D+00, -9.3D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.427889 5 C s 249 -13.243589 8 Cl s
51 -9.949907 2 S s 212 -8.899426 7 Cl s
14 7.058248 1 O s 109 -4.623695 4 O s
141 4.135499 5 C pz 139 3.507399 5 C px
250 3.409665 8 Cl px 53 3.330219 2 S py
Vector 88 Occ=0.000000D+00 E= 2.956470D-01
MO Center= -1.1D-01, -5.8D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.013471 5 C s 175 -12.056390 6 Cl s
249 -8.484736 8 Cl s 141 -6.726355 5 C pz
51 -6.079744 2 S s 109 -2.742743 4 O s
177 2.703959 6 Cl py 110 -2.645896 4 O px
112 2.525885 4 O pz 250 2.493647 8 Cl px
Vector 89 Occ=0.000000D+00 E= 3.035049D-01
MO Center= 2.1D-01, -3.9D-01, 4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.519483 5 C s 212 -12.309616 7 Cl s
249 -9.653951 8 Cl s 175 -8.998077 6 Cl s
14 -5.875287 1 O s 109 -5.140731 4 O s
110 -3.774976 4 O px 50 -3.341542 2 S pz
139 2.653111 5 C px 215 2.548160 7 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.133044D-01
MO Center= -1.2D+00, -8.1D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.239471 8 Cl s 51 5.152371 2 S s
141 4.585134 5 C pz 80 -4.431131 3 O s
175 4.223723 6 Cl s 139 4.167376 5 C px
212 -3.935926 7 Cl s 138 3.836096 5 C s
109 -3.809945 4 O s 50 3.551123 2 S pz
Vector 91 Occ=0.000000D+00 E= 3.163187D-01
MO Center= -9.0D-01, -2.8D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.585624 5 C s 249 -8.594004 8 Cl s
175 -8.258088 6 Cl s 212 -5.634853 7 Cl s
51 -4.163656 2 S s 267 3.286895 9 H s
134 -2.987414 5 C s 50 -2.713347 2 S pz
109 -2.697774 4 O s 250 2.502438 8 Cl px
Vector 92 Occ=0.000000D+00 E= 3.320612D-01
MO Center= -1.1D+00, -5.3D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.941147 3 O s 138 -10.757444 5 C s
212 7.311739 7 Cl s 175 5.824934 6 Cl s
139 5.681411 5 C px 249 -4.883941 8 Cl s
140 -3.782890 5 C py 49 3.723966 2 S py
51 -3.397187 2 S s 267 -3.322160 9 H s
Vector 93 Occ=0.000000D+00 E= 3.406809D-01
MO Center= 6.2D-01, 2.2D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.887765 2 S s 14 -5.149949 1 O s
138 -5.008879 5 C s 140 4.264879 5 C py
249 3.644519 8 Cl s 139 -3.100082 5 C px
141 2.754387 5 C pz 233 2.595863 8 Cl s
80 -2.565584 3 O s 109 2.239210 4 O s
Vector 94 Occ=0.000000D+00 E= 3.435198D-01
MO Center= 4.5D-01, 5.0D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.717741 5 C s 175 -7.521928 6 Cl s
212 -4.815098 7 Cl s 139 -4.253720 5 C px
140 3.308187 5 C py 178 -3.093715 6 Cl pz
249 2.891045 8 Cl s 141 2.527569 5 C pz
159 2.197912 6 Cl s 196 -2.208110 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.613402D-01
MO Center= -5.8D-01, 2.0D-01, 5.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.685171 5 C s 212 -13.579241 7 Cl s
139 -9.532457 5 C px 249 8.298533 8 Cl s
140 8.017795 5 C py 175 -7.407158 6 Cl s
51 5.118345 2 S s 109 -5.124670 4 O s
134 -4.871326 5 C s 49 -4.220257 2 S py
Vector 96 Occ=0.000000D+00 E= 3.781050D-01
MO Center= 6.6D-01, -3.2D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.917060 5 C s 175 -7.098821 6 Cl s
109 -6.140740 4 O s 14 5.977896 1 O s
51 -3.665555 2 S s 140 2.688596 5 C py
141 -2.591618 5 C pz 50 2.481935 2 S pz
212 -2.437882 7 Cl s 233 2.148300 8 Cl s
Vector 97 Occ=0.000000D+00 E= 3.871467D-01
MO Center= -2.3D-01, 5.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.550012 5 C s 134 10.081224 5 C s
212 -6.697006 7 Cl s 109 -4.755703 4 O s
175 -4.778695 6 Cl s 249 -3.894827 8 Cl s
51 -3.872872 2 S s 159 -3.687219 6 Cl s
130 -2.767551 5 C s 174 -1.929238 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.970585D-01
MO Center= -6.4D-01, -1.8D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.317227 5 C s 175 -13.630385 6 Cl s
212 -10.011649 7 Cl s 109 -9.537490 4 O s
139 -8.323122 5 C px 134 5.881275 5 C s
140 5.359914 5 C py 267 -3.171558 9 H s
196 -2.709357 7 Cl s 49 -2.575090 2 S py
Vector 99 Occ=0.000000D+00 E= 4.061914D-01
MO Center= 5.7D-01, 5.5D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.599835 5 C s 175 -5.709237 6 Cl s
109 -5.133469 4 O s 134 4.846767 5 C s
212 -4.826038 7 Cl s 80 -4.614970 3 O s
14 2.913888 1 O s 139 -2.427361 5 C px
140 2.252443 5 C py 50 2.043502 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.120431D-01
MO Center= 9.8D-02, 3.8D-01, 4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.856325 5 C s 212 -6.810781 7 Cl s
139 -4.982098 5 C px 80 -4.897181 3 O s
249 3.907851 8 Cl s 141 3.366119 5 C pz
134 -2.625835 5 C s 49 -2.144799 2 S py
140 1.765784 5 C py 233 1.682394 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.258230D-01
MO Center= 1.6D+00, 2.0D-01, -4.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.481850 5 C s 212 -3.522959 7 Cl s
134 3.384531 5 C s 249 -2.727488 8 Cl s
109 -2.668565 4 O s 14 2.445925 1 O s
159 -2.187240 6 Cl s 80 -2.030172 3 O s
137 -1.707849 5 C pz 51 -1.690255 2 S s
Vector 102 Occ=0.000000D+00 E= 4.287197D-01
MO Center= 1.7D+00, 7.7D-02, -2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.722906 8 Cl s 139 -2.081110 5 C px
196 1.761536 7 Cl s 138 -1.559445 5 C s
247 1.445521 8 Cl py 51 1.426793 2 S s
105 -1.394676 4 O s 136 -1.328676 5 C py
140 1.217534 5 C py 80 -1.100516 3 O s
Vector 103 Occ=0.000000D+00 E= 4.356690D-01
MO Center= 1.2D+00, 7.8D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.457898 7 Cl px 213 -1.324014 7 Cl px
252 1.023498 8 Cl pz 109 -0.871416 4 O s
14 0.864876 1 O s 174 0.844842 6 Cl pz
248 -0.771058 8 Cl pz 35 -0.712849 2 S s
138 0.659190 5 C s 196 0.651810 7 Cl s
Vector 104 Occ=0.000000D+00 E= 4.361723D-01
MO Center= 1.2D+00, -5.0D-02, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.108622 8 Cl s 138 4.844543 5 C s
134 4.745828 5 C s 139 3.524316 5 C px
35 -1.638423 2 S s 212 -1.519849 7 Cl s
130 -1.398727 5 C s 49 1.344821 2 S py
267 1.314182 9 H s 246 1.027226 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.364476D-01
MO Center= 7.9D-01, 4.4D-01, -5.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -4.046682 8 Cl s 138 3.975240 5 C s
233 2.554912 8 Cl s 139 1.928772 5 C px
110 1.867788 4 O px 51 1.748444 2 S s
175 -1.696421 6 Cl s 141 -1.539231 5 C pz
250 1.484011 8 Cl px 109 -1.459858 4 O s
Vector 106 Occ=0.000000D+00 E= 4.471342D-01
MO Center= 4.3D-01, 7.5D-01, 2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.938425 5 C s 35 -3.391496 2 S s
134 2.754006 5 C s 14 2.676303 1 O s
212 -2.678282 7 Cl s 249 -2.135418 8 Cl s
51 -1.920624 2 S s 50 1.404979 2 S pz
175 1.386642 6 Cl s 210 1.308067 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.672894D-01
MO Center= 3.3D-01, 5.1D-01, -4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.898419 1 O s 138 5.049629 5 C s
134 4.302175 5 C s 109 -3.643024 4 O s
249 -3.035304 8 Cl s 35 -2.795065 2 S s
50 2.691388 2 S pz 196 2.508219 7 Cl s
159 2.264196 6 Cl s 212 -1.812757 7 Cl s
Vector 108 Occ=0.000000D+00 E= 4.730678D-01
MO Center= 2.6D-01, 1.5D-01, -8.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.540363 8 Cl s 139 -6.796890 5 C px
80 -5.449937 3 O s 138 -5.449137 5 C s
14 -4.405207 1 O s 35 3.815717 2 S s
134 -2.892797 5 C s 49 -2.744848 2 S py
267 2.730072 9 H s 212 -2.429521 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.739020D-01
MO Center= 1.3D-01, 6.2D-01, -4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.275485 5 C s 140 3.263717 5 C py
159 -3.150606 6 Cl s 35 2.666467 2 S s
212 -2.337830 7 Cl s 175 -2.214591 6 Cl s
80 -1.548404 3 O s 14 -1.419032 1 O s
196 -1.423245 7 Cl s 158 1.210290 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.782329D-01
MO Center= 1.3D+00, 3.1D-01, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.658369 8 Cl s 175 -4.916764 6 Cl s
14 -3.840471 1 O s 212 -3.613315 7 Cl s
51 3.576718 2 S s 140 3.552122 5 C py
139 -2.696854 5 C px 233 -2.071542 8 Cl s
109 1.955714 4 O s 267 -1.646175 9 H s
Vector 111 Occ=0.000000D+00 E= 4.909316D-01
MO Center= 5.2D-01, 1.5D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.138491 5 C s 212 -9.806761 7 Cl s
175 -5.603539 6 Cl s 140 5.510050 5 C py
80 -4.093778 3 O s 233 -3.233795 8 Cl s
134 -2.111905 5 C s 215 1.950742 7 Cl pz
110 -1.922246 4 O px 35 -1.894469 2 S s
Vector 112 Occ=0.000000D+00 E= 4.993054D-01
MO Center= 4.4D-01, -1.1D-01, -5.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.463629 5 C s 212 -5.525288 7 Cl s
109 -3.831179 4 O s 80 -3.213210 3 O s
14 2.779402 1 O s 35 2.682200 2 S s
50 2.574924 2 S pz 159 -2.420845 6 Cl s
139 -2.164008 5 C px 141 1.737645 5 C pz
Vector 113 Occ=0.000000D+00 E= 5.178276D-01
MO Center= -3.8D-01, 4.2D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.144943 5 C s 212 -11.565998 7 Cl s
175 -10.974769 6 Cl s 51 -10.784245 2 S s
139 -9.165772 5 C px 140 7.160798 5 C py
35 -6.072967 2 S s 109 -5.939499 4 O s
14 4.719436 1 O s 249 4.075155 8 Cl s
center of mass
--------------
x = -0.06179594 y = 0.05097636 z = -0.03995995
moments of inertia (a.u.)
------------------
1380.510858899227 -420.271625577032 69.372822500101
-420.271625577032 2572.887715962174 80.402944643249
69.372822500101 80.402944643249 2557.152441081339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.471388 5.499111 5.499111 -11.469610
1 0 1 0 -0.478388 -0.737987 -0.737987 0.997586
1 0 0 1 0.422231 1.677681 1.677681 -2.933132
2 2 0 0 -53.819208 -494.499101 -494.499101 935.178994
2 1 1 0 1.301555 -108.831656 -108.831656 218.964868
2 1 0 1 -2.473980 17.229508 17.229508 -36.932997
2 0 2 0 -50.109002 -198.035195 -198.035195 345.961388
2 0 1 1 -0.871869 21.372042 21.372042 -43.615952
2 0 0 2 -56.691792 -199.702867 -199.702867 342.713943
Line search:
step= 1.00 grad=-1.2D-04 hess= 3.8D-05 energy= -2043.315807 mode=downhill
new step= 1.55 predicted energy= -2043.315818
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.47277390 -0.69106491 -1.10646358
2 S 16.0000 -1.91539338 -0.35962178 0.18376980
3 O 8.0000 -2.20240410 -1.58050075 1.20573450
4 O 8.0000 -0.16622984 -0.80498375 0.03275171
5 C 6.0000 0.74206510 0.17811899 -0.07186679
6 Cl 17.0000 0.42772818 1.28277490 -1.48258050
7 Cl 17.0000 0.80571561 1.22072855 1.42665867
8 Cl 17.0000 2.34578063 -0.60919941 -0.29306732
9 H 1.0000 -2.12352238 -2.43057714 0.74199627
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.0070777126
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.7198413913 0.8975474780 -3.0717915440
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 162.2
Time prior to 1st pass: 162.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3155984081 -2.83D+03 2.27D-04 1.20D-03 163.2
d= 0,ls=0.0,diis 2 -2043.3158113412 -2.13D-04 5.83D-05 5.57D-05 164.3
d= 0,ls=0.0,diis 3 -2043.3158006571 1.07D-05 3.42D-05 1.85D-04 165.3
d= 0,ls=0.0,diis 4 -2043.3158175367 -1.69D-05 9.47D-06 4.83D-06 166.3
d= 0,ls=0.0,diis 5 -2043.3158179050 -3.68D-07 2.89D-06 9.54D-07 167.3
Total DFT energy = -2043.315817905016
One electron energy = -4375.956680537874
Coulomb energy = 1692.649890173075
Exchange-Corr. energy = -142.016105252829
Nuclear repulsion energy = 782.007077712612
Numeric. integr. density = 97.999998790386
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093741D+00
MO Center= -1.9D+00, -3.6D-01, 1.9D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.583150 2 S py 41 0.398175 2 S pz
37 0.312325 2 S py 38 0.213324 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174392D+00
MO Center= -1.8D+00, -9.2D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330955 2 S s 72 0.301806 3 O s
6 0.260710 1 O s 101 0.216671 4 O s
76 0.187196 3 O s 33 -0.184021 2 S s
10 0.166255 1 O s
Vector 26 Occ=2.000000D+00 E=-1.112647D+00
MO Center= -4.3D-01, -6.6D-01, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.429186 4 O s 105 0.277264 4 O s
130 0.231663 5 C s 72 -0.216569 3 O s
Vector 27 Occ=2.000000D+00 E=-1.080202D+00
MO Center= -2.2D+00, -1.0D+00, -2.4D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390208 1 O s 72 -0.371637 3 O s
76 -0.224775 3 O s 10 0.219596 1 O s
Vector 28 Occ=2.000000D+00 E=-9.179301D-01
MO Center= 9.3D-01, 3.3D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.339925 8 Cl s 158 0.318008 6 Cl s
195 0.304530 7 Cl s 130 0.267464 5 C s
101 -0.201204 4 O s 231 -0.192470 8 Cl s
157 -0.178041 6 Cl s 194 -0.171066 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.514452D-01
MO Center= 1.5D+00, 1.3D-01, -3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.552999 8 Cl s 158 -0.367872 6 Cl s
231 -0.304512 8 Cl s 195 -0.242338 7 Cl s
157 0.204258 6 Cl s 233 0.196121 8 Cl s
230 -0.168173 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.464631D-01
MO Center= 6.7D-01, 1.1D+00, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.540475 7 Cl s 158 -0.453880 6 Cl s
194 -0.300918 7 Cl s 157 0.252634 6 Cl s
196 0.209889 7 Cl s 159 -0.176198 6 Cl s
193 -0.166324 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.533792D-01
MO Center= -1.4D+00, -8.6D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481554 2 S s 33 -0.233200 2 S s
6 -0.218144 1 O s 74 0.169487 3 O py
232 0.166327 8 Cl s 10 -0.163730 1 O s
35 0.153751 2 S s
Vector 32 Occ=2.000000D+00 E=-6.564994D-01
MO Center= -5.4D-01, -6.0D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321013 5 C s 232 -0.198929 8 Cl s
74 0.179352 3 O py 138 -0.171502 5 C s
102 0.165312 4 O px 195 -0.158816 7 Cl s
45 -0.157121 2 S px
Vector 33 Occ=2.000000D+00 E=-5.869930D-01
MO Center= -6.1D-01, -1.5D-01, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.258535 5 C s 138 -0.194489 5 C s
158 -0.190056 6 Cl s 34 0.181788 2 S s
74 -0.175643 3 O py 195 -0.154961 7 Cl s
10 -0.152272 1 O s
Vector 34 Occ=2.000000D+00 E=-5.497587D-01
MO Center= -9.4D-01, -3.3D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.306694 5 C s 10 -0.227139 1 O s
34 0.203368 2 S s 46 0.175939 2 S py
6 -0.168063 1 O s 130 -0.157479 5 C s
Vector 35 Occ=2.000000D+00 E=-5.356885D-01
MO Center= -8.5D-01, -6.9D-01, 3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.195616 5 C s 10 0.180608 1 O s
46 0.174948 2 S py 75 0.168744 3 O pz
9 -0.152647 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.172140D-01
MO Center= 3.3D-01, 3.2D-01, -3.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.237200 5 C pz 104 0.196948 4 O pz
170 0.175079 6 Cl py 108 0.174100 4 O pz
207 -0.162527 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.007272D-01
MO Center= -6.3D-01, -7.2D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.215120 3 O pz 46 0.207338 2 S py
138 0.193695 5 C s 243 -0.187154 8 Cl px
131 0.169935 5 C px 79 0.167926 3 O pz
Vector 38 Occ=2.000000D+00 E=-4.556829D-01
MO Center= -8.3D-01, -5.6D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.200548 4 O s 73 -0.178177 3 O px
45 -0.173665 2 S px 77 -0.158715 3 O px
208 -0.155466 7 Cl pz 9 0.154550 1 O pz
132 0.153299 5 C py 243 0.152633 8 Cl px
101 0.151086 4 O s
Vector 39 Occ=2.000000D+00 E=-4.450963D-01
MO Center= -1.9D+00, -5.5D-01, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.267507 1 O px 11 0.224773 1 O px
3 0.181905 1 O px 47 -0.178120 2 S pz
46 -0.164086 2 S py 76 0.156966 3 O s
Vector 40 Occ=2.000000D+00 E=-4.162656D-01
MO Center= -1.4D+00, -1.0D+00, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.325159 3 O px 77 0.304643 3 O px
69 0.223418 3 O px 138 0.216121 5 C s
Vector 41 Occ=2.000000D+00 E=-3.933424D-01
MO Center= -5.3D-01, -2.8D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.183167 6 Cl px 104 0.169333 4 O pz
108 0.161342 4 O pz 9 0.153467 1 O pz
208 0.153111 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.721692D-01
MO Center= 5.8D-01, 2.3D-02, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.318878 7 Cl px 197 -0.200187 7 Cl px
209 0.198124 7 Cl px 244 0.195693 8 Cl py
243 0.187527 8 Cl px 245 0.157688 8 Cl pz
203 0.150640 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.631954D-01
MO Center= -1.7D-01, -2.0D-01, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.269883 6 Cl px 245 -0.221710 8 Cl pz
138 -0.200448 5 C s 8 0.168660 1 O py
160 -0.168829 6 Cl px 172 0.162354 6 Cl px
12 0.161248 1 O py
Vector 44 Occ=2.000000D+00 E=-3.610674D-01
MO Center= 4.4D-01, 9.6D-01, -5.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.342728 6 Cl py 207 0.338607 7 Cl py
161 -0.213855 6 Cl py 198 -0.211041 7 Cl py
173 0.206790 6 Cl py 210 0.206702 7 Cl py
167 0.161172 6 Cl py 204 0.159035 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.486256D-01
MO Center= 3.7D-01, 5.0D-03, -8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.252337 6 Cl pz 245 0.247565 8 Cl pz
104 0.241284 4 O pz 108 0.239237 4 O pz
208 0.220144 7 Cl pz 100 0.166567 4 O pz
248 0.165860 8 Cl pz 162 -0.160784 6 Cl pz
175 0.161112 6 Cl s 236 -0.153395 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.339234D-01
MO Center= -1.8D-01, 1.9D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.302207 6 Cl px 244 -0.211957 8 Cl py
172 0.205204 6 Cl px 206 0.201661 7 Cl px
35 0.192798 2 S s 160 -0.186320 6 Cl px
8 -0.173028 1 O py 34 0.171266 2 S s
12 -0.169046 1 O py
Vector 47 Occ=2.000000D+00 E=-3.277232D-01
MO Center= 8.9D-01, -2.1D-01, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.358556 8 Cl py 247 0.239889 8 Cl py
206 -0.234594 7 Cl px 235 -0.220043 8 Cl py
243 0.202185 8 Cl px 241 0.167378 8 Cl py
35 0.161300 2 S s 209 -0.159506 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.238203D-01
MO Center= 4.6D-01, 6.0D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.268921 6 Cl px 206 -0.218806 7 Cl px
170 0.206171 6 Cl py 245 0.197964 8 Cl pz
172 0.183640 6 Cl px 207 -0.180912 7 Cl py
208 0.169924 7 Cl pz 160 -0.164655 6 Cl px
209 -0.154621 7 Cl px 108 -0.153208 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.165041D-01
MO Center= 1.1D+00, 7.2D-01, -5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.321371 8 Cl pz 207 0.255948 7 Cl py
170 -0.237095 6 Cl py 171 -0.227557 6 Cl pz
248 0.220924 8 Cl pz 206 -0.208316 7 Cl px
236 -0.195712 8 Cl pz 210 0.174383 7 Cl py
208 -0.171432 7 Cl pz 173 -0.161078 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.559850D-02
MO Center= -1.5D+00, -2.5D-01, 8.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.168467 5 C s 48 -0.750478 2 S px
175 -0.529468 6 Cl s 45 -0.511153 2 S px
212 -0.506031 7 Cl s 80 -0.462572 3 O s
109 0.411376 4 O s 140 0.296910 5 C py
42 -0.247562 2 S px 267 0.220815 9 H s
Vector 51 Occ=0.000000D+00 E=-6.738865D-02
MO Center= 1.1D+00, 3.7D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.040710 5 C s 249 -1.582638 8 Cl s
175 -1.338537 6 Cl s 212 -1.311713 7 Cl s
134 0.727158 5 C s 139 0.647804 5 C px
130 0.486461 5 C s 140 0.454552 5 C py
250 0.450596 8 Cl px 215 0.415829 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.951703D-02
MO Center= -1.3D+00, -7.3D-01, 5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.095073 7 Cl s 138 1.031710 5 C s
80 0.750748 3 O s 50 -0.725151 2 S pz
14 -0.710772 1 O s 249 0.675348 8 Cl s
268 -0.609217 9 H s 140 0.559624 5 C py
139 -0.507463 5 C px 175 -0.459997 6 Cl s
Vector 53 Occ=0.000000D+00 E=-1.969772D-02
MO Center= -5.0D-01, -3.7D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.089153 6 Cl s 268 0.688529 9 H s
141 0.614017 5 C pz 137 0.425990 5 C pz
14 -0.415179 1 O s 249 -0.411986 8 Cl s
267 0.396896 9 H s 140 -0.367486 5 C py
50 -0.358341 2 S pz 35 0.353410 2 S s
Vector 54 Occ=0.000000D+00 E=-1.653678D-02
MO Center= -7.4D-02, -8.1D-01, -2.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.313223 6 Cl s 138 1.280738 5 C s
249 1.241775 8 Cl s 139 -0.915321 5 C px
268 0.805844 9 H s 140 0.742672 5 C py
212 -0.708689 7 Cl s 109 -0.693219 4 O s
178 -0.487124 6 Cl pz 250 -0.426555 8 Cl px
Vector 55 Occ=0.000000D+00 E= 2.038403D-03
MO Center= -8.4D-01, 2.1D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.800387 8 Cl s 212 1.786159 7 Cl s
139 1.132635 5 C px 140 -1.002729 5 C py
14 -0.966637 1 O s 50 -0.860904 2 S pz
141 -0.864604 5 C pz 80 0.726685 3 O s
250 0.656466 8 Cl px 268 0.584732 9 H s
Vector 56 Occ=0.000000D+00 E= 1.532874D-02
MO Center= 8.2D-02, 8.3D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.995691 8 Cl s 139 -2.349062 5 C px
51 -1.935151 2 S s 138 -1.445825 5 C s
140 1.392386 5 C py 175 -1.168217 6 Cl s
250 -1.047524 8 Cl px 134 0.970185 5 C s
53 -0.550613 2 S py 52 -0.523149 2 S px
Vector 57 Occ=0.000000D+00 E= 2.909087D-02
MO Center= -1.4D+00, -6.2D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.699467 5 C s 139 -2.047049 5 C px
249 1.796587 8 Cl s 175 -1.665411 6 Cl s
35 1.456679 2 S s 212 -1.415460 7 Cl s
52 -1.397677 2 S px 109 -0.996566 4 O s
49 -0.958713 2 S py 140 0.916532 5 C py
Vector 58 Occ=0.000000D+00 E= 3.139087D-02
MO Center= -2.9D-01, -8.5D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.031421 2 S s 138 0.888835 5 C s
268 -0.738729 9 H s 14 -0.690517 1 O s
54 -0.593607 2 S pz 140 -0.587226 5 C py
52 0.580929 2 S px 48 -0.547474 2 S px
35 0.541802 2 S s 178 -0.528503 6 Cl pz
Vector 59 Occ=0.000000D+00 E= 5.006646D-02
MO Center= 4.8D-01, 1.9D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.825087 7 Cl s 138 1.781194 5 C s
175 1.643291 6 Cl s 51 -1.082196 2 S s
141 1.062705 5 C pz 178 0.969708 6 Cl pz
215 0.858410 7 Cl pz 177 -0.805071 6 Cl py
54 0.780609 2 S pz 139 -0.705975 5 C px
Vector 60 Occ=0.000000D+00 E= 5.770436D-02
MO Center= 1.6D-01, 4.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.278284 7 Cl s 249 -1.919837 8 Cl s
139 1.301301 5 C px 52 -1.097008 2 S px
141 -1.083417 5 C pz 214 -1.077157 7 Cl py
51 1.043293 2 S s 215 -1.015102 7 Cl pz
48 0.915893 2 S px 250 0.883794 8 Cl px
Vector 61 Occ=0.000000D+00 E= 6.525183D-02
MO Center= 5.8D-01, -2.9D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.131747 5 C s 51 -5.350336 2 S s
139 -4.184417 5 C px 175 -2.701148 6 Cl s
212 -2.323272 7 Cl s 52 -2.031440 2 S px
14 1.679880 1 O s 249 1.629774 8 Cl s
140 1.005323 5 C py 268 0.942481 9 H s
Vector 62 Occ=0.000000D+00 E= 7.035673D-02
MO Center= -1.1D+00, -8.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.222423 2 S s 138 -2.589688 5 C s
53 -1.897292 2 S py 268 -1.733663 9 H s
54 -1.074335 2 S pz 14 -1.048652 1 O s
80 -0.990773 3 O s 212 0.994945 7 Cl s
249 0.845545 8 Cl s 110 0.819791 4 O px
Vector 63 Occ=0.000000D+00 E= 7.830110D-02
MO Center= -4.7D-01, 5.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.914697 5 C s 140 3.537607 5 C py
212 -2.862303 7 Cl s 175 -1.929619 6 Cl s
53 -1.905368 2 S py 51 1.891115 2 S s
134 -1.514028 5 C s 178 -1.362673 6 Cl pz
215 1.281037 7 Cl pz 14 -0.933740 1 O s
Vector 64 Occ=0.000000D+00 E= 8.486117D-02
MO Center= -1.1D+00, -7.1D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.377387 5 C s 51 -5.162474 2 S s
212 -2.853788 7 Cl s 175 -2.612443 6 Cl s
140 2.270259 5 C py 268 2.276977 9 H s
53 1.609674 2 S py 14 1.555915 1 O s
249 -1.279521 8 Cl s 50 1.260638 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.266323D-02
MO Center= 7.1D-02, -2.4D-03, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.496189 5 C s 51 -3.264454 2 S s
52 -1.901905 2 S px 175 -1.612657 6 Cl s
249 -1.412925 8 Cl s 267 -1.201784 9 H s
80 1.195701 3 O s 251 -0.999169 8 Cl py
53 -0.951873 2 S py 214 0.915738 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.802241D-02
MO Center= 6.6D-01, 1.1D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.374497 8 Cl s 175 -2.128864 6 Cl s
139 -2.049334 5 C px 212 1.993846 7 Cl s
141 -1.912198 5 C pz 138 -1.899417 5 C s
51 -1.453269 2 S s 268 1.127635 9 H s
53 0.951828 2 S py 177 -0.632150 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.081253D-01
MO Center= 6.3D-01, 1.4D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.026701 7 Cl s 141 5.980212 5 C pz
138 4.577595 5 C s 175 3.805739 6 Cl s
249 -3.385477 8 Cl s 139 3.303663 5 C px
54 -1.819110 2 S pz 252 -1.794167 8 Cl pz
215 1.690991 7 Cl pz 213 -1.427588 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.092030D-01
MO Center= 8.5D-01, 3.5D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.795302 5 C s 249 -9.443762 8 Cl s
139 9.153344 5 C px 51 7.090412 2 S s
175 -4.966292 6 Cl s 212 -3.112283 7 Cl s
140 2.850673 5 C py 141 -2.595242 5 C pz
52 2.393077 2 S px 251 -2.019796 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.132346D-01
MO Center= 1.0D+00, 1.7D-01, 3.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.421171 5 C s 175 -8.699523 6 Cl s
212 -5.449966 7 Cl s 140 4.280443 5 C py
178 -2.551381 6 Cl pz 215 2.333497 7 Cl pz
51 -2.128231 2 S s 141 -2.131870 5 C pz
139 -1.929859 5 C px 177 1.766222 6 Cl py
Vector 70 Occ=0.000000D+00 E= 1.214068D-01
MO Center= 1.0D+00, 2.5D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.724697 5 C s 212 -5.940165 7 Cl s
175 -3.556047 6 Cl s 140 3.174995 5 C py
213 2.086819 7 Cl px 252 -1.804871 8 Cl pz
215 1.747285 7 Cl pz 80 -1.452384 3 O s
141 1.387667 5 C pz 51 1.151366 2 S s
Vector 71 Occ=0.000000D+00 E= 1.247251D-01
MO Center= 4.6D-01, 9.5D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.392195 5 C s 212 -11.293742 7 Cl s
141 5.574298 5 C pz 140 4.277548 5 C py
214 2.881449 7 Cl py 175 -2.436963 6 Cl s
178 -2.164714 6 Cl pz 51 1.897935 2 S s
215 1.645068 7 Cl pz 177 -1.407110 6 Cl py
Vector 72 Occ=0.000000D+00 E= 1.260825D-01
MO Center= 4.0D-01, 6.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.895848 6 Cl s 138 -7.400499 5 C s
141 5.067725 5 C pz 140 -3.505850 5 C py
177 -1.997236 6 Cl py 53 -1.561091 2 S py
176 -1.522135 6 Cl px 51 -1.466609 2 S s
215 -1.429619 7 Cl pz 178 1.408528 6 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.328839D-01
MO Center= 6.8D-02, -3.8D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.850174 5 C s 249 -10.898062 8 Cl s
175 -8.324752 6 Cl s 212 -7.456829 7 Cl s
139 3.539808 5 C px 250 2.998817 8 Cl px
51 2.442946 2 S s 109 -2.215875 4 O s
178 -2.209494 6 Cl pz 177 1.845426 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.459981D-01
MO Center= 5.2D-01, 2.5D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.587750 5 C s 249 -6.800403 8 Cl s
139 4.672230 5 C px 212 -4.115163 7 Cl s
51 -3.801875 2 S s 140 -3.247505 5 C py
175 -2.425715 6 Cl s 14 1.799628 1 O s
52 -1.747342 2 S px 176 -1.653949 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.597944D-01
MO Center= 3.6D-01, 2.1D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.325726 5 C s 249 -8.093250 8 Cl s
212 -4.837582 7 Cl s 175 2.897319 6 Cl s
250 2.641343 8 Cl px 159 -2.474733 6 Cl s
178 1.867792 6 Cl pz 215 1.820245 7 Cl pz
140 -1.605515 5 C py 233 1.338657 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.735202D-01
MO Center= 1.3D-01, -4.6D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 17.232274 8 Cl s 212 -9.464800 7 Cl s
138 -9.274042 5 C s 139 -7.666854 5 C px
140 5.988424 5 C py 51 5.223149 2 S s
250 -4.672661 8 Cl px 141 3.779268 5 C pz
215 2.673313 7 Cl pz 196 2.514159 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.870534D-01
MO Center= -1.2D+00, -2.8D-01, -6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 37.574781 5 C s 212 -14.726006 7 Cl s
175 -11.586186 6 Cl s 249 -9.399942 8 Cl s
140 7.301162 5 C py 35 -4.430953 2 S s
51 -4.435323 2 S s 215 3.576063 7 Cl pz
14 3.412263 1 O s 139 2.564731 5 C px
Vector 78 Occ=0.000000D+00 E= 1.903590D-01
MO Center= -8.9D-01, -5.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.067210 5 C s 175 -19.968202 6 Cl s
139 -9.717779 5 C px 212 -7.358336 7 Cl s
140 6.914604 5 C py 109 -4.959941 4 O s
178 -4.580953 6 Cl pz 51 -3.492888 2 S s
177 3.421224 6 Cl py 141 -3.205911 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.056478D-01
MO Center= -2.0D-01, -7.8D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.770492 5 C px 249 -9.246161 8 Cl s
212 7.932024 7 Cl s 138 -6.618423 5 C s
109 5.274160 4 O s 141 -3.808741 5 C pz
51 3.350733 2 S s 140 -2.625376 5 C py
213 -2.198826 7 Cl px 134 -1.977266 5 C s
Vector 80 Occ=0.000000D+00 E= 2.251707D-01
MO Center= -1.4D+00, -6.1D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.930147 5 C s 175 -11.119973 6 Cl s
212 -10.567497 7 Cl s 140 9.394433 5 C py
51 -5.121139 2 S s 109 -4.391525 4 O s
35 4.169665 2 S s 139 -4.128972 5 C px
52 -3.294269 2 S px 134 3.002596 5 C s
Vector 81 Occ=0.000000D+00 E= 2.279505D-01
MO Center= -2.0D+00, -8.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.893025 5 C s 249 -7.982593 8 Cl s
212 -5.524440 7 Cl s 139 2.920565 5 C px
109 -2.848873 4 O s 175 -2.775102 6 Cl s
35 2.524474 2 S s 141 1.779807 5 C pz
250 1.729025 8 Cl px 134 1.461631 5 C s
Vector 82 Occ=0.000000D+00 E= 2.371477D-01
MO Center= -1.5D+00, -5.3D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.269640 5 C s 212 -11.477674 7 Cl s
175 -9.813441 6 Cl s 140 6.006551 5 C py
134 -4.890473 5 C s 139 -3.877481 5 C px
215 2.469360 7 Cl pz 178 -2.243371 6 Cl pz
111 2.212460 4 O py 51 -1.993032 2 S s
Vector 83 Occ=0.000000D+00 E= 2.409106D-01
MO Center= -1.4D+00, -5.9D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.520857 8 Cl s 139 9.895778 5 C px
51 5.673689 2 S s 175 3.839702 6 Cl s
267 -2.569629 9 H s 80 2.521316 3 O s
140 -2.131410 5 C py 250 1.897302 8 Cl px
141 -1.755304 5 C pz 82 -1.611145 3 O py
Vector 84 Occ=0.000000D+00 E= 2.559240D-01
MO Center= -2.3D+00, -3.9D-02, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.120677 5 C s 212 -7.292140 7 Cl s
51 -7.057688 2 S s 48 -4.283914 2 S px
110 -3.791677 4 O px 109 3.636027 4 O s
141 3.034956 5 C pz 50 2.619442 2 S pz
35 -2.389415 2 S s 140 2.146067 5 C py
Vector 85 Occ=0.000000D+00 E= 2.602136D-01
MO Center= -1.5D+00, -8.1D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.575655 5 C s 175 -11.615316 6 Cl s
212 -10.455810 7 Cl s 140 8.027992 5 C py
139 -5.770871 5 C px 249 4.805368 8 Cl s
51 -4.530903 2 S s 80 -4.399757 3 O s
267 3.307400 9 H s 83 3.175578 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.749873D-01
MO Center= -1.2D+00, -1.5D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.443900 5 C s 175 -11.019485 6 Cl s
212 -8.741854 7 Cl s 249 -5.778412 8 Cl s
140 5.473427 5 C py 14 -3.260696 1 O s
178 -2.362622 6 Cl pz 52 2.299034 2 S px
215 2.137602 7 Cl pz 53 2.108134 2 S py
Vector 87 Occ=0.000000D+00 E= 2.873719D-01
MO Center= -1.5D+00, -9.4D-01, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.297274 5 C s 249 -13.277081 8 Cl s
51 -9.687543 2 S s 212 -8.893577 7 Cl s
14 6.937877 1 O s 109 -4.630056 4 O s
141 4.182505 5 C pz 139 3.681094 5 C px
250 3.390738 8 Cl px 53 3.339147 2 S py
Vector 88 Occ=0.000000D+00 E= 2.951065D-01
MO Center= -1.0D-01, -6.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.910483 5 C s 175 -12.173441 6 Cl s
249 -8.982095 8 Cl s 141 -6.666794 5 C pz
51 -6.182555 2 S s 109 -2.918474 4 O s
110 -2.783438 4 O px 177 2.733410 6 Cl py
250 2.603829 8 Cl px 112 2.494781 4 O pz
Vector 89 Occ=0.000000D+00 E= 3.036937D-01
MO Center= 1.6D-01, -3.8D-01, 4.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.381392 5 C s 212 -11.924430 7 Cl s
249 -8.924010 8 Cl s 175 -8.412464 6 Cl s
14 -6.010618 1 O s 109 -5.009343 4 O s
110 -3.617844 4 O px 50 -3.302837 2 S pz
139 2.655602 5 C px 215 2.460040 7 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.131700D-01
MO Center= -1.3D+00, -7.9D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.292100 8 Cl s 51 5.111923 2 S s
80 -4.424916 3 O s 141 4.357504 5 C pz
139 4.196345 5 C px 175 4.183624 6 Cl s
109 -3.779198 4 O s 50 3.639322 2 S pz
212 -3.644425 7 Cl s 138 3.616999 5 C s
Vector 91 Occ=0.000000D+00 E= 3.170191D-01
MO Center= -8.4D-01, -3.0D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.910992 5 C s 249 -9.200815 8 Cl s
175 -8.215642 6 Cl s 212 -5.488170 7 Cl s
51 -4.506054 2 S s 267 3.343604 9 H s
134 -3.025526 5 C s 50 -2.776318 2 S pz
109 -2.633706 4 O s 250 2.645242 8 Cl px
Vector 92 Occ=0.000000D+00 E= 3.323308D-01
MO Center= -1.1D+00, -5.2D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.967896 3 O s 138 -10.914892 5 C s
212 7.092472 7 Cl s 175 5.717652 6 Cl s
139 5.336757 5 C px 249 -4.256628 8 Cl s
140 -3.615488 5 C py 49 3.590591 2 S py
267 -3.475952 9 H s 51 -3.350175 2 S s
Vector 93 Occ=0.000000D+00 E= 3.404292D-01
MO Center= 6.2D-01, 2.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -6.238359 5 C s 51 5.881234 2 S s
14 -5.079401 1 O s 140 3.905072 5 C py
249 3.492686 8 Cl s 139 -2.753895 5 C px
141 2.671712 5 C pz 233 2.615579 8 Cl s
109 2.421142 4 O s 80 -2.340834 3 O s
Vector 94 Occ=0.000000D+00 E= 3.437896D-01
MO Center= 4.1D-01, 4.8D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.887889 5 C s 175 -8.015676 6 Cl s
212 -5.384384 7 Cl s 139 -4.514735 5 C px
140 3.653465 5 C py 178 -3.186617 6 Cl pz
249 2.879524 8 Cl s 141 2.589329 5 C pz
14 -2.352914 1 O s 196 -2.209744 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.606662D-01
MO Center= -5.7D-01, 2.1D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.868607 5 C s 212 -13.965852 7 Cl s
139 -9.686350 5 C px 140 8.202959 5 C py
249 8.145299 8 Cl s 175 -7.838428 6 Cl s
109 -5.463271 4 O s 51 5.076862 2 S s
134 -4.753627 5 C s 49 -4.303264 2 S py
Vector 96 Occ=0.000000D+00 E= 3.779005D-01
MO Center= 6.5D-01, -3.6D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.800087 5 C s 175 -6.904601 6 Cl s
109 -6.107913 4 O s 14 6.045466 1 O s
51 -3.859446 2 S s 141 -2.627631 5 C pz
140 2.557012 5 C py 50 2.446791 2 S pz
212 -2.247130 7 Cl s 249 -2.181523 8 Cl s
Vector 97 Occ=0.000000D+00 E= 3.867741D-01
MO Center= -2.1D-01, 5.3D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.281547 5 C s 134 10.141051 5 C s
212 -6.763305 7 Cl s 109 -4.755500 4 O s
175 -4.638570 6 Cl s 249 -3.764654 8 Cl s
159 -3.712447 6 Cl s 51 -3.686463 2 S s
130 -2.791379 5 C s 174 -1.914963 6 Cl pz
Vector 98 Occ=0.000000D+00 E= 3.970575D-01
MO Center= -6.5D-01, -1.6D-01, -1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.928273 5 C s 175 -13.468439 6 Cl s
212 -9.678424 7 Cl s 109 -9.334064 4 O s
139 -8.056508 5 C px 134 5.788049 5 C s
140 5.257394 5 C py 267 -3.141479 9 H s
196 -2.680825 7 Cl s 49 -2.432383 2 S py
Vector 99 Occ=0.000000D+00 E= 4.057193D-01
MO Center= 5.9D-01, 5.3D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.712350 5 C s 175 -5.856588 6 Cl s
109 -5.232031 4 O s 134 4.856127 5 C s
212 -4.769110 7 Cl s 80 -4.540992 3 O s
14 2.950510 1 O s 139 -2.438867 5 C px
140 2.303110 5 C py 50 2.075881 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.119539D-01
MO Center= 8.2D-02, 3.8D-01, 4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.918927 5 C s 212 -6.778116 7 Cl s
80 -4.857618 3 O s 139 -4.848136 5 C px
249 3.731603 8 Cl s 141 3.332094 5 C pz
134 -2.715572 5 C s 49 -2.100938 2 S py
140 1.701491 5 C py 233 1.642931 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.258681D-01
MO Center= 1.6D+00, 1.8D-01, -4.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.403367 5 C s 212 -3.554352 7 Cl s
134 3.258837 5 C s 249 -2.663891 8 Cl s
109 -2.617534 4 O s 14 2.429992 1 O s
159 -2.118447 6 Cl s 80 -2.014356 3 O s
137 -1.741325 5 C pz 51 -1.586852 2 S s
Vector 102 Occ=0.000000D+00 E= 4.288283D-01
MO Center= 1.7D+00, 7.4D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.010102 8 Cl s 138 -2.306234 5 C s
139 -2.186353 5 C px 196 1.701707 7 Cl s
51 1.537139 2 S s 247 1.497015 8 Cl py
105 -1.426034 4 O s 136 -1.335724 5 C py
140 1.177009 5 C py 159 1.118867 6 Cl s
Vector 103 Occ=0.000000D+00 E= 4.356737D-01
MO Center= 1.2D+00, 7.4D-01, 4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.546235 7 Cl px 134 -1.322554 5 C s
213 -1.240839 7 Cl px 109 -1.085764 4 O s
110 1.069605 4 O px 14 1.045938 1 O s
135 -0.968398 5 C px 233 0.905515 8 Cl s
252 0.829568 8 Cl pz 50 0.801812 2 S pz
Vector 104 Occ=0.000000D+00 E= 4.359268D-01
MO Center= 1.2D+00, 6.4D-02, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.123620 5 C s 249 -3.954071 8 Cl s
138 3.860545 5 C s 139 2.815884 5 C px
35 -1.783319 2 S s 212 -1.576522 7 Cl s
267 1.199786 9 H s 130 -1.190776 5 C s
49 1.184446 2 S py 110 -1.080307 4 O px
Vector 105 Occ=0.000000D+00 E= 4.364586D-01
MO Center= 8.4D-01, 3.9D-01, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.041794 8 Cl s 138 4.608907 5 C s
139 2.724218 5 C px 233 2.456871 8 Cl s
134 2.298765 5 C s 51 1.791106 2 S s
175 -1.709146 6 Cl s 110 1.538301 4 O px
250 1.533115 8 Cl px 141 -1.433769 5 C pz
Vector 106 Occ=0.000000D+00 E= 4.469355D-01
MO Center= 4.4D-01, 7.8D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.868346 5 C s 35 -3.401098 2 S s
14 2.706433 1 O s 212 -2.625047 7 Cl s
134 2.579457 5 C s 249 -2.064659 8 Cl s
51 -1.897546 2 S s 50 1.422515 2 S pz
175 1.335272 6 Cl s 210 1.332706 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.672771D-01
MO Center= 2.6D-01, 5.2D-01, -5.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.138320 1 O s 138 5.296308 5 C s
134 4.401178 5 C s 249 -3.698692 8 Cl s
109 -3.666513 4 O s 35 -2.999780 2 S s
50 2.687064 2 S pz 196 2.418522 7 Cl s
139 2.286029 5 C px 159 2.238653 6 Cl s
Vector 108 Occ=0.000000D+00 E= 4.726773D-01
MO Center= 3.4D-01, 1.6D-01, -1.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.558744 8 Cl s 139 -6.785345 5 C px
80 -5.663019 3 O s 138 -4.978560 5 C s
14 -4.101089 1 O s 35 3.877434 2 S s
49 -2.842149 2 S py 134 -2.838698 5 C s
212 -2.639023 7 Cl s 267 2.583094 9 H s
Vector 109 Occ=0.000000D+00 E= 4.738021D-01
MO Center= 1.2D-01, 5.8D-01, -3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.726453 5 C s 140 3.226065 5 C py
159 -3.119412 6 Cl s 175 -2.312188 6 Cl s
35 2.277625 2 S s 212 -2.099233 7 Cl s
196 -1.578791 7 Cl s 267 -1.240149 9 H s
158 1.204928 6 Cl s 14 -1.149237 1 O s
Vector 110 Occ=0.000000D+00 E= 4.779593D-01
MO Center= 1.3D+00, 3.3D-01, -2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.454969 8 Cl s 175 -4.955067 6 Cl s
212 -3.726523 7 Cl s 14 -3.658114 1 O s
140 3.537316 5 C py 51 3.509817 2 S s
139 -2.567721 5 C px 233 -2.077793 8 Cl s
109 1.811361 4 O s 267 -1.663402 9 H s
Vector 111 Occ=0.000000D+00 E= 4.912440D-01
MO Center= 5.4D-01, 1.6D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.775765 5 C s 212 -9.781066 7 Cl s
140 5.455936 5 C py 175 -5.322876 6 Cl s
80 -4.253176 3 O s 233 -3.207732 8 Cl s
134 -2.097464 5 C s 51 2.021183 2 S s
215 1.948392 7 Cl pz 109 1.923526 4 O s
Vector 112 Occ=0.000000D+00 E= 4.993379D-01
MO Center= 4.3D-01, -1.2D-01, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.309304 5 C s 212 -5.199773 7 Cl s
109 -3.957721 4 O s 80 -3.094127 3 O s
14 2.916616 1 O s 35 2.663915 2 S s
50 2.593493 2 S pz 159 -2.390221 6 Cl s
139 -2.088906 5 C px 141 1.654911 5 C pz
Vector 113 Occ=0.000000D+00 E= 5.180204D-01
MO Center= -3.8D-01, 4.2D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.783198 5 C s 212 -11.577537 7 Cl s
175 -10.829431 6 Cl s 51 -10.697085 2 S s
139 -9.076648 5 C px 140 7.205379 5 C py
35 -6.191017 2 S s 109 -5.807026 4 O s
14 4.683762 1 O s 249 4.184825 8 Cl s
center of mass
--------------
x = -0.06447368 y = 0.04987618 z = -0.04136378
moments of inertia (a.u.)
------------------
1379.909558656130 -420.483245510265 65.879110648986
-420.483245510265 2574.967533669995 78.573565785716
65.879110648986 78.573565785716 2558.628293847570
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.462746 5.628548 5.628548 -11.719841
1 0 1 0 -0.476325 -0.686936 -0.686936 0.897547
1 0 0 1 0.422854 1.747323 1.747323 -3.071792
2 2 0 0 -53.897652 -495.021624 -495.021624 936.145596
2 1 1 0 1.203321 -108.884041 -108.884041 218.971403
2 1 0 1 -2.471448 16.357354 16.357354 -35.186156
2 0 2 0 -50.145062 -197.861257 -197.861257 345.577452
2 0 1 1 -0.927603 20.901898 20.901898 -42.731398
2 0 0 2 -56.721387 -199.741125 -199.741125 342.760863
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.672865 -1.305923 -2.090913 -0.000209 0.000515 0.000151
2 S -3.619569 -0.679587 0.347275 0.000108 -0.000475 -0.000016
3 O -4.161940 -2.986713 2.278508 -0.000546 -0.000552 -0.000184
4 O -0.314129 -1.521199 0.061892 0.000278 -0.000633 0.000230
5 C 1.402300 0.336596 -0.135809 -0.001378 0.000461 -0.000333
6 Cl 0.808289 2.424093 -2.801671 0.000322 -0.000053 0.000325
7 Cl 1.522582 2.306842 2.695994 0.000024 0.000371 -0.000222
8 Cl 4.432883 -1.151220 -0.553817 0.000943 -0.000348 -0.000071
9 H -4.012875 -4.593125 1.402170 0.000458 0.000713 0.000119
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.19 |
----------------------------------------
| WALL | 0.00 | 4.45 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -2043.31581791 -9.2D-05 0.00100 0.00033 0.03530 0.08482 298.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44403 -0.00017
2 Stretch 2 3 1.61782 -0.00015
3 Stretch 2 4 1.81128 0.00024
4 Stretch 3 9 0.97155 -0.00064
5 Stretch 4 5 1.34255 0.00028
6 Stretch 5 6 1.81912 -0.00034
7 Stretch 5 7 1.82665 0.00003
8 Stretch 5 8 1.80020 0.00100
9 Bend 1 2 3 108.82788 0.00009
10 Bend 1 2 4 103.99394 0.00025
11 Bend 2 3 9 110.14335 -0.00033
12 Bend 2 4 5 118.67170 -0.00025
13 Bend 3 2 4 92.20279 -0.00014
14 Bend 4 5 6 112.84214 0.00027
15 Bend 4 5 7 112.18553 0.00032
16 Bend 4 5 8 106.97906 0.00005
17 Bend 6 5 7 107.19397 -0.00039
18 Bend 6 5 8 108.91884 -0.00017
19 Bend 7 5 8 108.62608 -0.00009
20 Torsion 1 2 3 9 37.27328 0.00032
21 Torsion 1 2 4 5 106.62430 -0.00041
22 Torsion 2 4 5 6 -57.21995 -0.00019
23 Torsion 2 4 5 7 63.99056 -0.00027
24 Torsion 2 4 5 8 -176.98646 -0.00017
25 Torsion 3 2 4 5 -143.35075 -0.00033
26 Torsion 4 2 3 9 -68.31925 0.00009
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 171.7
Time prior to 1st pass: 171.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3156394605 -2.83D+03 2.11D-04 1.05D-03 172.7
d= 0,ls=0.0,diis 2 -2043.3158385616 -1.99D-04 6.20D-05 6.49D-05 173.7
d= 0,ls=0.0,diis 3 -2043.3158239081 1.47D-05 3.66D-05 2.35D-04 174.7
d= 0,ls=0.0,diis 4 -2043.3158455997 -2.17D-05 9.00D-06 4.57D-06 175.8
d= 0,ls=0.0,diis 5 -2043.3158459098 -3.10D-07 3.29D-06 1.24D-06 176.8
Total DFT energy = -2043.315845909825
One electron energy = -4376.152197054465
Coulomb energy = 1692.744522209949
Exchange-Corr. energy = -142.016287945023
Nuclear repulsion energy = 782.108116879713
Numeric. integr. density = 97.999999134061
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093706D+00
MO Center= -1.9D+00, -3.6D-01, 1.7D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.587110 2 S py 41 0.392469 2 S pz
37 0.314447 2 S py 38 0.210268 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174129D+00
MO Center= -1.8D+00, -9.2D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330692 2 S s 72 0.299021 3 O s
6 0.260292 1 O s 101 0.220806 4 O s
76 0.185335 3 O s 33 -0.183778 2 S s
10 0.165999 1 O s
Vector 26 Occ=2.000000D+00 E=-1.112984D+00
MO Center= -4.4D-01, -6.6D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.427292 4 O s 105 0.275981 4 O s
130 0.231127 5 C s 72 -0.217247 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079717D+00
MO Center= -2.2D+00, -1.0D+00, 1.8D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388947 1 O s 72 -0.373556 3 O s
76 -0.226282 3 O s 10 0.218850 1 O s
Vector 28 Occ=2.000000D+00 E=-9.181771D-01
MO Center= 9.4D-01, 3.3D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.342533 8 Cl s 158 0.316185 6 Cl s
195 0.303267 7 Cl s 130 0.267637 5 C s
101 -0.201182 4 O s 231 -0.193944 8 Cl s
157 -0.177000 6 Cl s 194 -0.170317 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.517799D-01
MO Center= 1.4D+00, 1.4D-01, -3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550385 8 Cl s 158 -0.373189 6 Cl s
231 -0.303045 8 Cl s 195 -0.239919 7 Cl s
157 0.207241 6 Cl s 233 0.195020 8 Cl s
230 -0.167348 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.466177D-01
MO Center= 6.7D-01, 1.1D+00, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.542203 7 Cl s 158 -0.451017 6 Cl s
194 -0.301865 7 Cl s 157 0.251049 6 Cl s
196 0.210448 7 Cl s 159 -0.175164 6 Cl s
193 -0.166845 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.533763D-01
MO Center= -1.4D+00, -8.5D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481221 2 S s 33 -0.233012 2 S s
6 -0.218287 1 O s 74 0.168001 3 O py
232 0.167475 8 Cl s 10 -0.164055 1 O s
35 0.153705 2 S s
Vector 32 Occ=2.000000D+00 E=-6.567075D-01
MO Center= -5.5D-01, -6.0D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.319623 5 C s 232 -0.198495 8 Cl s
74 0.179671 3 O py 138 -0.166437 5 C s
102 0.165025 4 O px 195 -0.158613 7 Cl s
45 -0.157067 2 S px
Vector 33 Occ=2.000000D+00 E=-5.869269D-01
MO Center= -6.0D-01, -1.4D-01, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.259818 5 C s 138 -0.198077 5 C s
158 -0.191152 6 Cl s 34 0.179377 2 S s
74 -0.175276 3 O py 195 -0.154760 7 Cl s
10 -0.150104 1 O s
Vector 34 Occ=2.000000D+00 E=-5.497406D-01
MO Center= -9.3D-01, -3.4D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.299392 5 C s 10 -0.225484 1 O s
34 0.203080 2 S s 46 0.176956 2 S py
6 -0.166674 1 O s 130 -0.156686 5 C s
Vector 35 Occ=2.000000D+00 E=-5.356714D-01
MO Center= -8.4D-01, -6.8D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.204363 5 C s 10 -0.184203 1 O s
46 -0.171346 2 S py 75 -0.165084 3 O pz
9 0.154589 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.175487D-01
MO Center= 3.3D-01, 3.1D-01, -3.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.237221 5 C pz 104 0.197042 4 O pz
170 0.175362 6 Cl py 108 0.174226 4 O pz
207 -0.161474 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.006283D-01
MO Center= -6.6D-01, -7.3D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.216648 3 O pz 46 0.209852 2 S py
138 0.187640 5 C s 243 -0.185598 8 Cl px
79 0.169080 3 O pz 131 0.168456 5 C px
76 0.151164 3 O s
Vector 38 Occ=2.000000D+00 E=-4.556077D-01
MO Center= -8.4D-01, -5.6D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.198937 4 O s 73 -0.178196 3 O px
45 -0.171279 2 S px 77 -0.158556 3 O px
9 0.155069 1 O pz 208 -0.155314 7 Cl pz
132 0.152183 5 C py 243 0.152465 8 Cl px
Vector 39 Occ=2.000000D+00 E=-4.447205D-01
MO Center= -1.9D+00, -5.5D-01, -3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.268121 1 O px 11 0.225513 1 O px
3 0.182335 1 O px 47 -0.174392 2 S pz
46 -0.164622 2 S py 76 0.154810 3 O s
Vector 40 Occ=2.000000D+00 E=-4.161218D-01
MO Center= -1.4D+00, -1.0D+00, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.323932 3 O px 77 0.303546 3 O px
69 0.222600 3 O px 138 0.211878 5 C s
Vector 41 Occ=2.000000D+00 E=-3.933791D-01
MO Center= -5.1D-01, -2.8D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.183588 6 Cl px 104 0.169907 4 O pz
108 0.161863 4 O pz 9 0.154070 1 O pz
208 0.153691 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.721953D-01
MO Center= 5.8D-01, 1.6D-02, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.319227 7 Cl px 197 -0.200387 7 Cl px
209 0.198193 7 Cl px 244 0.195096 8 Cl py
243 0.189874 8 Cl px 245 0.159574 8 Cl pz
203 0.150785 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.633240D-01
MO Center= -2.0D-01, -2.1D-01, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.268083 6 Cl px 245 -0.222203 8 Cl pz
138 -0.200573 5 C s 8 0.168858 1 O py
160 -0.167660 6 Cl px 12 0.161527 1 O py
172 0.161447 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.611153D-01
MO Center= 4.5D-01, 9.7D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.343855 6 Cl py 207 0.339045 7 Cl py
161 -0.214566 6 Cl py 198 -0.211325 7 Cl py
173 0.207434 6 Cl py 210 0.206981 7 Cl py
167 0.161719 6 Cl py 204 0.159248 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.486667D-01
MO Center= 3.5D-01, -3.3D-04, -8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.252770 6 Cl pz 245 0.246608 8 Cl pz
104 0.240576 4 O pz 108 0.238462 4 O pz
208 0.221209 7 Cl pz 100 0.166065 4 O pz
248 0.165303 8 Cl pz 175 0.161960 6 Cl s
162 -0.160985 6 Cl pz 174 0.152207 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.340343D-01
MO Center= -1.5D-01, 2.0D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.306506 6 Cl px 244 -0.217207 8 Cl py
172 0.208190 6 Cl px 206 0.201124 7 Cl px
35 0.189808 2 S s 160 -0.188972 6 Cl px
8 -0.172006 1 O py 34 0.170104 2 S s
12 -0.168050 1 O py
Vector 47 Occ=2.000000D+00 E=-3.278395D-01
MO Center= 8.5D-01, -2.2D-01, 3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.355392 8 Cl py 247 0.237892 8 Cl py
206 -0.229598 7 Cl px 235 -0.218074 8 Cl py
243 0.204202 8 Cl px 35 0.166113 2 S s
241 0.165888 8 Cl py 209 -0.155791 7 Cl px
Vector 48 Occ=2.000000D+00 E=-3.239955D-01
MO Center= 4.5D-01, 6.0D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.264893 6 Cl px 206 -0.224865 7 Cl px
170 0.205474 6 Cl py 245 0.197522 8 Cl pz
207 -0.182525 7 Cl py 172 0.181045 6 Cl px
208 0.168470 7 Cl pz 160 -0.162172 6 Cl px
209 -0.158729 7 Cl px 108 -0.155035 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.167120D-01
MO Center= 1.1D+00, 7.2D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.321348 8 Cl pz 207 0.258292 7 Cl py
170 -0.235726 6 Cl py 171 -0.228570 6 Cl pz
248 0.220891 8 Cl pz 206 -0.209220 7 Cl px
236 -0.195675 8 Cl pz 210 0.175899 7 Cl py
208 -0.168956 7 Cl pz 173 -0.160079 6 Cl py
Vector 50 Occ=0.000000D+00 E=-8.543447D-02
MO Center= -1.5D+00, -2.4D-01, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.199764 5 C s 48 -0.748255 2 S px
175 -0.542594 6 Cl s 45 -0.509360 2 S px
212 -0.511432 7 Cl s 80 -0.462351 3 O s
109 0.410871 4 O s 140 0.299437 5 C py
42 -0.246576 2 S px 267 0.221349 9 H s
Vector 51 Occ=0.000000D+00 E=-6.736488D-02
MO Center= 1.1D+00, 3.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.032015 5 C s 249 -1.573838 8 Cl s
175 -1.337123 6 Cl s 212 -1.310169 7 Cl s
134 0.730566 5 C s 139 0.639873 5 C px
130 0.484416 5 C s 140 0.454958 5 C py
250 0.448201 8 Cl px 215 0.417233 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.955679D-02
MO Center= -1.3D+00, -7.3D-01, 5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.103368 7 Cl s 138 1.023169 5 C s
80 0.743239 3 O s 50 -0.729842 2 S pz
14 -0.713725 1 O s 249 0.680747 8 Cl s
268 -0.607444 9 H s 140 0.558828 5 C py
139 -0.508022 5 C px 51 0.451002 2 S s
Vector 53 Occ=0.000000D+00 E=-1.972640D-02
MO Center= -4.7D-01, -3.2D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.117230 6 Cl s 268 0.669683 9 H s
141 0.615519 5 C pz 249 -0.444325 8 Cl s
137 0.425226 5 C pz 14 -0.406095 1 O s
267 0.391388 9 H s 140 -0.382916 5 C py
139 0.377475 5 C px 35 0.356260 2 S s
Vector 54 Occ=0.000000D+00 E=-1.643516D-02
MO Center= -1.0D-01, -8.6D-01, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.292816 6 Cl s 138 1.285304 5 C s
249 1.243600 8 Cl s 139 -0.912815 5 C px
268 0.821906 9 H s 140 0.741393 5 C py
212 -0.724111 7 Cl s 109 -0.702269 4 O s
178 -0.479170 6 Cl pz 250 -0.425709 8 Cl px
Vector 55 Occ=0.000000D+00 E= 1.932338D-03
MO Center= -8.3D-01, 2.0D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.811125 8 Cl s 212 1.777944 7 Cl s
139 1.129834 5 C px 140 -0.994436 5 C py
14 -0.960907 1 O s 141 -0.874195 5 C pz
50 -0.861174 2 S pz 80 0.724269 3 O s
250 0.658747 8 Cl px 268 0.589908 9 H s
Vector 56 Occ=0.000000D+00 E= 1.531169D-02
MO Center= 8.8D-02, 8.3D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.994788 8 Cl s 139 -2.329186 5 C px
51 -1.925002 2 S s 138 -1.497524 5 C s
140 1.389417 5 C py 175 -1.146849 6 Cl s
250 -1.049598 8 Cl px 134 0.967659 5 C s
53 -0.553704 2 S py 52 -0.517951 2 S px
Vector 57 Occ=0.000000D+00 E= 2.910319D-02
MO Center= -1.4D+00, -6.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.637615 5 C s 139 -2.037657 5 C px
249 1.801087 8 Cl s 175 -1.667337 6 Cl s
35 1.453344 2 S s 52 -1.397441 2 S px
212 -1.367856 7 Cl s 109 -0.993697 4 O s
49 -0.953070 2 S py 140 0.907898 5 C py
Vector 58 Occ=0.000000D+00 E= 3.141322D-02
MO Center= -3.0D-01, -8.4D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.023870 2 S s 138 0.945909 5 C s
268 -0.739333 9 H s 14 -0.692191 1 O s
54 -0.593489 2 S pz 52 0.574451 2 S px
140 -0.568392 5 C py 48 -0.545628 2 S px
35 0.542156 2 S s 178 -0.530175 6 Cl pz
Vector 59 Occ=0.000000D+00 E= 5.004388D-02
MO Center= 4.9D-01, 1.9D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.865914 7 Cl s 138 1.848368 5 C s
175 1.621021 6 Cl s 51 -1.064303 2 S s
141 1.065469 5 C pz 178 0.964502 6 Cl pz
215 0.888946 7 Cl pz 177 -0.800839 6 Cl py
54 0.768425 2 S pz 139 -0.707448 5 C px
Vector 60 Occ=0.000000D+00 E= 5.765093D-02
MO Center= 1.5D-01, 4.1D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.251328 7 Cl s 249 -1.888011 8 Cl s
139 1.252419 5 C px 52 -1.112911 2 S px
141 -1.078645 5 C pz 214 -1.064644 7 Cl py
215 -1.008726 7 Cl pz 51 0.995631 2 S s
48 0.917192 2 S px 250 0.888023 8 Cl px
Vector 61 Occ=0.000000D+00 E= 6.531602D-02
MO Center= 5.8D-01, -2.9D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.972116 5 C s 51 -5.318167 2 S s
139 -4.141603 5 C px 175 -2.647441 6 Cl s
212 -2.243477 7 Cl s 52 -2.017826 2 S px
14 1.661037 1 O s 249 1.608108 8 Cl s
140 0.967402 5 C py 268 0.943475 9 H s
Vector 62 Occ=0.000000D+00 E= 7.039254D-02
MO Center= -1.1D+00, -8.7D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.231564 2 S s 138 -2.580687 5 C s
53 -1.914721 2 S py 268 -1.727404 9 H s
14 -1.055031 1 O s 54 -1.046313 2 S pz
80 -1.001323 3 O s 212 0.968199 7 Cl s
249 0.928025 8 Cl s 140 0.857885 5 C py
Vector 63 Occ=0.000000D+00 E= 7.825287D-02
MO Center= -4.6D-01, 5.4D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.024057 5 C s 140 3.535616 5 C py
212 -2.845341 7 Cl s 175 -1.964244 6 Cl s
53 -1.876698 2 S py 51 1.849393 2 S s
134 -1.520776 5 C s 178 -1.371166 6 Cl pz
215 1.288064 7 Cl pz 14 -0.911639 1 O s
Vector 64 Occ=0.000000D+00 E= 8.475038D-02
MO Center= -1.1D+00, -6.8D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.172925 5 C s 51 -5.175972 2 S s
212 -2.742120 7 Cl s 175 -2.595475 6 Cl s
268 2.275285 9 H s 140 2.228337 5 C py
53 1.618260 2 S py 14 1.567056 1 O s
50 1.279133 2 S pz 54 -1.260845 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.261215D-02
MO Center= 5.3D-02, -3.3D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.508921 5 C s 51 -3.374705 2 S s
52 -1.925054 2 S px 175 -1.616216 6 Cl s
249 -1.436215 8 Cl s 80 1.231587 3 O s
267 -1.211478 9 H s 251 -1.008272 8 Cl py
53 -0.910450 2 S py 214 0.897198 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.814003D-02
MO Center= 6.6D-01, 1.0D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.392178 8 Cl s 175 -2.056535 6 Cl s
139 -2.043541 5 C px 212 2.008121 7 Cl s
138 -1.996814 5 C s 141 -1.869063 5 C pz
51 -1.499390 2 S s 268 1.155374 9 H s
53 0.967640 2 S py 177 -0.639499 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.081912D-01
MO Center= 6.1D-01, 1.4D-01, 8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.064884 7 Cl s 141 6.024064 5 C pz
138 4.640042 5 C s 175 3.826024 6 Cl s
249 -3.479435 8 Cl s 139 3.386295 5 C px
54 -1.846605 2 S pz 252 -1.810590 8 Cl pz
215 1.684678 7 Cl pz 213 -1.423686 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.090928D-01
MO Center= 8.5D-01, 3.9D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.400238 8 Cl s 139 9.214574 5 C px
138 9.095980 5 C s 51 7.110010 2 S s
175 -4.697360 6 Cl s 212 -2.787602 7 Cl s
140 2.669937 5 C py 141 -2.614199 5 C pz
52 2.410338 2 S px 251 -1.976210 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.131635D-01
MO Center= 1.1D+00, 1.5D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.683501 5 C s 175 -8.721340 6 Cl s
212 -5.614639 7 Cl s 140 4.338516 5 C py
178 -2.537385 6 Cl pz 215 2.368661 7 Cl pz
141 -2.063072 5 C pz 51 -1.882756 2 S s
177 1.770958 6 Cl py 249 -1.602210 8 Cl s
Vector 70 Occ=0.000000D+00 E= 1.213058D-01
MO Center= 1.0D+00, 2.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.350390 5 C s 212 -6.241969 7 Cl s
175 -3.735941 6 Cl s 140 3.270753 5 C py
213 2.081946 7 Cl px 215 1.812249 7 Cl pz
252 -1.809030 8 Cl pz 80 -1.477438 3 O s
141 1.456499 5 C pz 51 1.274445 2 S s
Vector 71 Occ=0.000000D+00 E= 1.244570D-01
MO Center= 4.5D-01, 9.7D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.180188 5 C s 212 -11.149575 7 Cl s
141 5.670236 5 C pz 140 4.022694 5 C py
214 2.906828 7 Cl py 175 -2.144460 6 Cl s
178 -2.126191 6 Cl pz 51 1.813294 2 S s
215 1.601608 7 Cl pz 177 -1.459056 6 Cl py
Vector 72 Occ=0.000000D+00 E= 1.262137D-01
MO Center= 3.7D-01, 7.0D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 9.128618 6 Cl s 138 -7.930679 5 C s
141 4.910091 5 C pz 140 -3.684606 5 C py
177 -1.993353 6 Cl py 53 -1.590922 2 S py
51 -1.580812 2 S s 176 -1.565081 6 Cl px
178 1.508899 6 Cl pz 215 -1.493427 7 Cl pz
Vector 73 Occ=0.000000D+00 E= 1.330332D-01
MO Center= 9.2D-02, -4.0D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.593283 5 C s 249 -10.912596 8 Cl s
175 -8.108874 6 Cl s 212 -7.297523 7 Cl s
139 3.549560 5 C px 250 3.009184 8 Cl px
51 2.395755 2 S s 109 -2.218310 4 O s
178 -2.155084 6 Cl pz 177 1.824115 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.457467D-01
MO Center= 5.2D-01, 2.5D-01, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.157763 5 C s 249 -6.798183 8 Cl s
139 4.708813 5 C px 51 -3.833881 2 S s
212 -3.824159 7 Cl s 140 -3.355488 5 C py
175 -2.310996 6 Cl s 14 1.819964 1 O s
52 -1.755089 2 S px 176 -1.638234 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.595652D-01
MO Center= 3.7D-01, 2.0D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.421796 5 C s 249 -8.512609 8 Cl s
212 -4.577734 7 Cl s 175 2.920822 6 Cl s
250 2.746231 8 Cl px 159 -2.451636 6 Cl s
178 1.873465 6 Cl pz 140 -1.768574 5 C py
215 1.757755 7 Cl pz 233 1.395757 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.735463D-01
MO Center= 1.1D-01, -3.7D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 16.982635 8 Cl s 212 -9.774820 7 Cl s
138 -8.901366 5 C s 139 -7.563016 5 C px
140 5.924643 5 C py 51 5.230653 2 S s
250 -4.588946 8 Cl px 141 4.007601 5 C pz
215 2.750422 7 Cl pz 196 2.546192 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.870204D-01
MO Center= -1.2D+00, -3.3D-01, -6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.607950 5 C s 212 -14.149686 7 Cl s
175 -10.376948 6 Cl s 249 -9.548616 8 Cl s
140 6.824020 5 C py 35 -4.466804 2 S s
51 -4.274998 2 S s 215 3.456430 7 Cl pz
14 3.384162 1 O s 139 3.069100 5 C px
Vector 78 Occ=0.000000D+00 E= 1.905704D-01
MO Center= -8.8D-01, -5.4D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.337376 5 C s 175 -20.688678 6 Cl s
139 -9.586249 5 C px 212 -8.312570 7 Cl s
140 7.395787 5 C py 109 -5.059123 4 O s
178 -4.724081 6 Cl pz 51 -3.809557 2 S s
177 3.497723 6 Cl py 141 -3.086140 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.052580D-01
MO Center= -2.1D-01, -6.8D-02, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.679685 5 C px 249 -8.869700 8 Cl s
212 8.244781 7 Cl s 138 -7.713089 5 C s
109 5.366531 4 O s 141 -3.806682 5 C pz
51 3.391421 2 S s 140 -2.704708 5 C py
213 -2.207854 7 Cl px 134 -1.965420 5 C s
Vector 80 Occ=0.000000D+00 E= 2.252338D-01
MO Center= -1.4D+00, -6.3D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.957744 5 C s 175 -10.942164 6 Cl s
212 -10.202743 7 Cl s 140 9.337613 5 C py
51 -5.150522 2 S s 109 -4.197544 4 O s
139 -4.152170 5 C px 35 4.011428 2 S s
52 -3.226557 2 S px 134 2.947307 5 C s
Vector 81 Occ=0.000000D+00 E= 2.279384D-01
MO Center= -2.0D+00, -8.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.646447 5 C s 249 -8.209640 8 Cl s
212 -6.055745 7 Cl s 175 -3.582453 6 Cl s
109 -3.030014 4 O s 139 2.961747 5 C px
35 2.751413 2 S s 250 1.721203 8 Cl px
141 1.656349 5 C pz 134 1.524900 5 C s
Vector 82 Occ=0.000000D+00 E= 2.368739D-01
MO Center= -1.5D+00, -5.3D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.770587 5 C s 212 -11.693646 7 Cl s
175 -9.907339 6 Cl s 140 6.108738 5 C py
134 -4.901933 5 C s 139 -3.607163 5 C px
215 2.535417 7 Cl pz 178 -2.263693 6 Cl pz
111 2.218866 4 O py 54 1.955641 2 S pz
Vector 83 Occ=0.000000D+00 E= 2.408352D-01
MO Center= -1.4D+00, -6.0D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.513222 8 Cl s 139 9.811824 5 C px
51 5.560585 2 S s 175 3.623278 6 Cl s
267 -2.478276 9 H s 80 2.403514 3 O s
140 -2.089767 5 C py 250 1.892166 8 Cl px
141 -1.840713 5 C pz 82 -1.584441 3 O py
Vector 84 Occ=0.000000D+00 E= 2.560456D-01
MO Center= -2.3D+00, -3.8D-02, 9.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.455597 5 C s 212 -7.654166 7 Cl s
51 -7.034331 2 S s 48 -4.354180 2 S px
110 -3.853364 4 O px 109 3.583764 4 O s
141 2.985184 5 C pz 50 2.553357 2 S pz
35 -2.377551 2 S s 140 2.235683 5 C py
Vector 85 Occ=0.000000D+00 E= 2.608751D-01
MO Center= -1.5D+00, -8.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.442851 5 C s 175 -11.362883 6 Cl s
212 -10.105634 7 Cl s 140 7.951148 5 C py
139 -6.027607 5 C px 249 5.323734 8 Cl s
51 -4.547629 2 S s 80 -4.306652 3 O s
267 3.306637 9 H s 83 3.137369 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.750620D-01
MO Center= -1.2D+00, -1.5D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.409521 5 C s 175 -10.732879 6 Cl s
212 -8.297412 7 Cl s 249 -5.659855 8 Cl s
140 5.291182 5 C py 14 -3.248090 1 O s
52 2.349046 2 S px 178 -2.284805 6 Cl pz
53 2.133592 2 S py 215 2.042314 7 Cl pz
Vector 87 Occ=0.000000D+00 E= 2.876176D-01
MO Center= -1.5D+00, -9.4D-01, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.180957 5 C s 249 -13.321273 8 Cl s
51 -9.616198 2 S s 212 -8.807476 7 Cl s
14 6.900174 1 O s 109 -4.594360 4 O s
141 4.178508 5 C pz 139 3.769733 5 C px
250 3.383495 8 Cl px 53 3.346148 2 S py
Vector 88 Occ=0.000000D+00 E= 2.947708D-01
MO Center= -1.1D-01, -6.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.854427 5 C s 175 -12.168425 6 Cl s
249 -9.150762 8 Cl s 141 -6.765102 5 C pz
51 -6.283590 2 S s 109 -2.917138 4 O s
110 -2.797280 4 O px 177 2.746760 6 Cl py
250 2.644196 8 Cl px 112 2.495978 4 O pz
Vector 89 Occ=0.000000D+00 E= 3.039976D-01
MO Center= 1.5D-01, -4.0D-01, 4.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.737567 5 C s 212 -11.883919 7 Cl s
249 -8.651210 8 Cl s 175 -8.176437 6 Cl s
14 -6.074108 1 O s 109 -5.095315 4 O s
110 -3.587570 4 O px 50 -3.187542 2 S pz
139 2.611609 5 C px 141 2.523548 5 C pz
Vector 90 Occ=0.000000D+00 E= 3.131980D-01
MO Center= -1.3D+00, -7.5D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.079266 2 S s 249 -5.036729 8 Cl s
175 4.521907 6 Cl s 80 -4.464635 3 O s
139 4.160379 5 C px 141 4.180517 5 C pz
50 3.843925 2 S pz 109 -3.630423 4 O s
212 -3.063852 7 Cl s 140 -2.633795 5 C py
Vector 91 Occ=0.000000D+00 E= 3.173634D-01
MO Center= -8.2D-01, -3.1D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.975505 5 C s 249 -9.661370 8 Cl s
175 -8.012144 6 Cl s 212 -5.375261 7 Cl s
51 -4.598523 2 S s 267 3.364947 9 H s
134 -2.959625 5 C s 50 -2.782482 2 S pz
250 2.741066 8 Cl px 49 2.674021 2 S py
Vector 92 Occ=0.000000D+00 E= 3.327096D-01
MO Center= -1.1D+00, -5.0D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.905137 3 O s 138 -11.043091 5 C s
212 6.785181 7 Cl s 175 5.597449 6 Cl s
139 4.928889 5 C px 249 -3.629807 8 Cl s
267 -3.552200 9 H s 49 3.458496 2 S py
140 -3.329962 5 C py 51 -3.161813 2 S s
Vector 93 Occ=0.000000D+00 E= 3.402577D-01
MO Center= 6.0D-01, 2.2D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.754912 5 C s 51 -5.920979 2 S s
14 5.027452 1 O s 140 -3.775307 5 C py
249 -3.468093 8 Cl s 139 2.618346 5 C px
233 -2.628027 8 Cl s 141 -2.588159 5 C pz
109 -2.540633 4 O s 80 2.459841 3 O s
Vector 94 Occ=0.000000D+00 E= 3.440131D-01
MO Center= 3.6D-01, 4.6D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.493047 5 C s 175 -8.243462 6 Cl s
212 -5.696968 7 Cl s 139 -4.635732 5 C px
140 3.827903 5 C py 178 -3.223269 6 Cl pz
249 2.834675 8 Cl s 141 2.646611 5 C pz
14 -2.495043 1 O s 50 -2.278016 2 S pz
Vector 95 Occ=0.000000D+00 E= 3.602873D-01
MO Center= -5.4D-01, 2.3D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.132755 5 C s 212 -14.315198 7 Cl s
139 -9.786821 5 C px 140 8.359287 5 C py
175 -8.344246 6 Cl s 249 7.916183 8 Cl s
109 -5.842228 4 O s 51 4.995402 2 S s
134 -4.729514 5 C s 49 -4.360876 2 S py
Vector 96 Occ=0.000000D+00 E= 3.776536D-01
MO Center= 6.3D-01, -3.9D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.440262 5 C s 175 -6.710267 6 Cl s
14 6.156568 1 O s 109 -6.001979 4 O s
51 -4.103799 2 S s 141 -2.804209 5 C pz
249 -2.504373 8 Cl s 50 2.381430 2 S pz
140 2.332044 5 C py 233 2.135595 8 Cl s
Vector 97 Occ=0.000000D+00 E= 3.866908D-01
MO Center= -1.8D-01, 5.5D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.572598 5 C s 134 10.250284 5 C s
212 -7.000875 7 Cl s 109 -4.921325 4 O s
175 -4.760388 6 Cl s 159 -3.740709 6 Cl s
249 -3.629146 8 Cl s 51 -3.572156 2 S s
130 -2.821372 5 C s 196 -1.925187 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.971814D-01
MO Center= -6.7D-01, -1.6D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.074751 5 C s 175 -13.167020 6 Cl s
212 -9.233271 7 Cl s 109 -9.022454 4 O s
139 -7.812678 5 C px 134 5.563448 5 C s
140 5.076460 5 C py 267 -3.137234 9 H s
196 -2.626004 7 Cl s 49 -2.274217 2 S py
Vector 99 Occ=0.000000D+00 E= 4.053650D-01
MO Center= 6.0D-01, 5.0D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.753783 5 C s 175 -5.998551 6 Cl s
109 -5.296109 4 O s 134 4.881873 5 C s
212 -4.624964 7 Cl s 80 -4.425832 3 O s
14 2.966811 1 O s 139 -2.428358 5 C px
140 2.293092 5 C py 50 2.072949 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.116605D-01
MO Center= 5.9D-02, 3.7D-01, 4.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.286148 5 C s 212 -6.906983 7 Cl s
80 -4.852079 3 O s 139 -4.827976 5 C px
249 3.618327 8 Cl s 141 3.323802 5 C pz
134 -2.727499 5 C s 49 -2.096779 2 S py
140 1.721303 5 C py 214 1.607434 7 Cl py
Vector 101 Occ=0.000000D+00 E= 4.257369D-01
MO Center= 1.7D+00, 1.6D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.237103 5 C s 212 -3.468164 7 Cl s
134 3.139666 5 C s 249 -2.618983 8 Cl s
109 -2.542577 4 O s 14 2.401768 1 O s
159 -2.085779 6 Cl s 80 -1.944678 3 O s
137 -1.757889 5 C pz 248 1.587013 8 Cl pz
Vector 102 Occ=0.000000D+00 E= 4.286891D-01
MO Center= 1.7D+00, 7.1D-02, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.011593 8 Cl s 138 -2.363779 5 C s
139 -2.205103 5 C px 196 1.672911 7 Cl s
51 1.594962 2 S s 247 1.512157 8 Cl py
105 -1.421360 4 O s 136 -1.326599 5 C py
159 1.183625 6 Cl s 140 1.169151 5 C py
Vector 103 Occ=0.000000D+00 E= 4.354386D-01
MO Center= 1.1D+00, 4.7D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.029286 5 C s 138 2.513461 5 C s
249 -2.304329 8 Cl s 139 1.750905 5 C px
110 -1.368719 4 O px 209 -1.311363 7 Cl px
135 1.100934 5 C px 14 -1.057826 1 O s
109 1.038822 4 O s 267 1.042223 9 H s
Vector 104 Occ=0.000000D+00 E= 4.357019D-01
MO Center= 1.3D+00, 3.2D-01, -2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -3.599258 8 Cl s 138 3.577109 5 C s
134 3.320819 5 C s 139 2.394734 5 C px
35 -1.663759 2 S s 212 -1.418365 7 Cl s
213 -1.119178 7 Cl px 248 -1.033119 8 Cl pz
130 -0.966798 5 C s 252 0.932372 8 Cl pz
Vector 105 Occ=0.000000D+00 E= 4.362748D-01
MO Center= 8.1D-01, 4.3D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.719149 8 Cl s 138 -4.274011 5 C s
139 -2.504283 5 C px 233 -2.490060 8 Cl s
134 -1.972257 5 C s 51 -1.744241 2 S s
175 1.658102 6 Cl s 110 -1.607110 4 O px
250 -1.507114 8 Cl px 141 1.463491 5 C pz
Vector 106 Occ=0.000000D+00 E= 4.467658D-01
MO Center= 4.3D-01, 7.9D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.731857 5 C s 35 3.410502 2 S s
14 -2.646276 1 O s 212 2.563441 7 Cl s
134 -2.545984 5 C s 249 2.134414 8 Cl s
51 1.825862 2 S s 50 -1.381860 2 S pz
175 -1.374985 6 Cl s 196 -1.343659 7 Cl s
Vector 107 Occ=0.000000D+00 E= 4.673067D-01
MO Center= 2.1D-01, 5.4D-01, -5.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.267461 1 O s 138 5.410996 5 C s
134 4.459012 5 C s 249 -4.210977 8 Cl s
109 -3.641426 4 O s 35 -3.136600 2 S s
139 2.744047 5 C px 50 2.650039 2 S pz
196 2.325451 7 Cl s 159 2.163643 6 Cl s
Vector 108 Occ=0.000000D+00 E= 4.721852D-01
MO Center= 4.0D-01, 1.5D-01, 2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.420655 8 Cl s 139 -6.729914 5 C px
80 -5.722239 3 O s 138 -4.784019 5 C s
35 3.698657 2 S s 14 -3.668240 1 O s
49 -2.850821 2 S py 134 -2.741463 5 C s
212 -2.666034 7 Cl s 267 2.605321 9 H s
Vector 109 Occ=0.000000D+00 E= 4.737709D-01
MO Center= 1.2D-01, 6.1D-01, -4.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.583468 5 C s 159 -3.258615 6 Cl s
140 3.176237 5 C py 35 2.343366 2 S s
175 -2.148292 6 Cl s 212 -1.983548 7 Cl s
196 -1.759679 7 Cl s 14 -1.298712 1 O s
158 1.255999 6 Cl s 267 -1.160250 9 H s
Vector 110 Occ=0.000000D+00 E= 4.780159D-01
MO Center= 1.3D+00, 3.1D-01, -2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.511452 8 Cl s 175 -5.041378 6 Cl s
212 -3.844029 7 Cl s 14 -3.650660 1 O s
140 3.649464 5 C py 51 3.476294 2 S s
139 -2.664327 5 C px 233 -2.051508 8 Cl s
267 -1.714353 9 H s 109 1.676788 4 O s
Vector 111 Occ=0.000000D+00 E= 4.915734D-01
MO Center= 5.6D-01, 1.7D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.829816 5 C s 212 -9.996212 7 Cl s
140 5.572129 5 C py 175 -5.341687 6 Cl s
80 -4.425056 3 O s 233 -3.219734 8 Cl s
134 -2.147256 5 C s 51 2.121990 2 S s
215 2.000546 7 Cl pz 249 1.911384 8 Cl s
Vector 112 Occ=0.000000D+00 E= 4.993253D-01
MO Center= 4.3D-01, -1.4D-01, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.841429 5 C s 212 -4.823347 7 Cl s
109 -3.985782 4 O s 14 3.011152 1 O s
80 -2.993308 3 O s 35 2.696187 2 S s
50 2.602397 2 S pz 159 -2.366115 6 Cl s
139 -1.950104 5 C px 267 -1.608615 9 H s
Vector 113 Occ=0.000000D+00 E= 5.180675D-01
MO Center= -3.9D-01, 4.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.440667 5 C s 212 -11.346451 7 Cl s
51 -10.734930 2 S s 175 -10.718424 6 Cl s
139 -8.965363 5 C px 140 7.084954 5 C py
35 -6.265344 2 S s 109 -5.714275 4 O s
14 4.693455 1 O s 249 4.114207 8 Cl s
center of mass
--------------
x = -0.06588628 y = 0.04868148 z = -0.04313192
moments of inertia (a.u.)
------------------
1380.298098380581 -420.575284289007 62.520844584629
-420.575284289007 2575.077269233353 77.068753424438
62.520844584629 77.068753424438 2555.621963651391
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.450208 5.700879 5.700879 -11.851966
1 0 1 0 -0.470569 -0.628799 -0.628799 0.787028
1 0 0 1 0.423842 1.833847 1.833847 -3.243852
2 2 0 0 -53.926718 -494.626328 -494.626328 935.325937
2 1 1 0 1.133006 -108.925896 -108.925896 218.984799
2 1 0 1 -2.474408 15.528910 15.528910 -33.532227
2 0 2 0 -50.162632 -197.505867 -197.505867 344.849102
2 0 1 1 -0.995148 20.510577 20.510577 -42.016302
2 0 0 2 -56.734622 -200.203065 -200.203065 343.671508
Line search:
step= 1.00 grad=-3.3D-05 hess= 4.8D-06 energy= -2043.315846 mode=downhill
new step= 3.44 predicted energy= -2043.315874
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.46598904 -0.74056255 -1.13377378
2 S 16.0000 -1.91843047 -0.35692696 0.14703642
3 O 8.0000 -2.20811592 -1.54563306 1.21146360
4 O 8.0000 -0.17308364 -0.79742543 0.01753205
5 C 6.0000 0.74112047 0.17863091 -0.07031105
6 Cl 17.0000 0.42184856 1.31306732 -1.45944622
7 Cl 17.0000 0.81522995 1.18161657 1.45432281
8 Cl 17.0000 2.33268501 -0.61322349 -0.31341559
9 H 1.0000 -2.10429899 -2.41386861 0.78352453
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.3686810760
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.1773806761 0.4968918229 -3.6644570715
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 176.9
Time prior to 1st pass: 177.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3146444595 -2.83D+03 5.06D-04 6.21D-03 178.0
d= 0,ls=0.0,diis 2 -2043.3158245322 -1.18D-03 1.53D-04 4.01D-04 179.0
d= 0,ls=0.0,diis 3 -2043.3157342913 9.02D-05 9.09D-05 1.45D-03 180.0
d= 0,ls=0.0,diis 4 -2043.3158674909 -1.33D-04 2.26D-05 3.07D-05 181.0
d= 0,ls=0.0,diis 5 -2043.3158695978 -2.11D-06 8.26D-06 7.84D-06 182.1
d= 0,ls=0.0,diis 6 -2043.3158702504 -6.53D-07 3.02D-06 7.70D-07 183.1
Total DFT energy = -2043.315870250400
One electron energy = -4376.653131454730
Coulomb energy = 1692.985969413194
Exchange-Corr. energy = -142.017389284863
Nuclear repulsion energy = 782.368681075999
Numeric. integr. density = 97.999999411011
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093630D+00
MO Center= -1.9D+00, -3.5D-01, 1.5D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.596469 2 S py 41 0.378462 2 S pz
37 0.319463 2 S py 38 0.202768 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173573D+00
MO Center= -1.7D+00, -9.0D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.329807 2 S s 72 0.291928 3 O s
6 0.258947 1 O s 101 0.231281 4 O s
33 -0.183055 2 S s 76 0.180606 3 O s
10 0.165192 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113823D+00
MO Center= -4.8D-01, -6.6D-01, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.422181 4 O s 105 0.272539 4 O s
130 0.229607 5 C s 72 -0.219292 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078541D+00
MO Center= -2.2D+00, -1.1D+00, 1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385817 1 O s 72 -0.378112 3 O s
76 -0.229860 3 O s 10 0.217027 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188348D-01
MO Center= 9.5D-01, 3.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348881 8 Cl s 158 0.311499 6 Cl s
195 0.300220 7 Cl s 130 0.268119 5 C s
101 -0.201118 4 O s 231 -0.197537 8 Cl s
157 -0.174338 6 Cl s 194 -0.168504 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.526061D-01
MO Center= 1.4D+00, 1.7D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.544131 8 Cl s 158 -0.383940 6 Cl s
231 -0.299532 8 Cl s 195 -0.236571 7 Cl s
157 0.213280 6 Cl s 233 0.192378 8 Cl s
230 -0.165373 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.470125D-01
MO Center= 6.8D-01, 1.1D+00, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.545217 7 Cl s 158 -0.445673 6 Cl s
194 -0.303504 7 Cl s 157 0.248096 6 Cl s
196 0.211333 7 Cl s 159 -0.173262 6 Cl s
193 -0.167745 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.534180D-01
MO Center= -1.4D+00, -8.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480263 2 S s 33 -0.232493 2 S s
6 -0.218592 1 O s 232 0.170306 8 Cl s
10 -0.164806 1 O s 74 0.164233 3 O py
35 0.153625 2 S s
Vector 32 Occ=2.000000D+00 E=-6.572235D-01
MO Center= -5.7D-01, -6.0D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.316259 5 C s 232 -0.197363 8 Cl s
74 0.180321 3 O py 102 0.164232 4 O px
195 -0.158095 7 Cl s 45 -0.156895 2 S px
138 -0.154513 5 C s
Vector 33 Occ=2.000000D+00 E=-5.867977D-01
MO Center= -5.6D-01, -1.2D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.262949 5 C s 138 -0.207542 5 C s
158 -0.193786 6 Cl s 34 0.173407 2 S s
74 -0.174172 3 O py 195 -0.154281 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.497377D-01
MO Center= -9.0D-01, -3.6D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.280747 5 C s 10 -0.221012 1 O s
34 0.202035 2 S s 46 0.179212 2 S py
6 -0.162958 1 O s 130 -0.154667 5 C s
Vector 35 Occ=2.000000D+00 E=-5.356859D-01
MO Center= -7.9D-01, -6.7D-01, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.224777 5 C s 10 -0.192826 1 O s
46 -0.162293 2 S py 9 0.158704 1 O pz
75 -0.155723 3 O pz 243 -0.153017 8 Cl px
6 -0.151741 1 O s
Vector 36 Occ=2.000000D+00 E=-5.183930D-01
MO Center= 3.1D-01, 3.0D-01, -2.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.237098 5 C pz 104 0.197191 4 O pz
170 0.175869 6 Cl py 108 0.174457 4 O pz
207 -0.158695 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.003799D-01
MO Center= -7.3D-01, -7.3D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.219971 3 O pz 46 0.215856 2 S py
243 -0.181560 8 Cl px 138 0.173654 5 C s
79 0.171584 3 O pz 131 0.164700 5 C px
76 0.153941 3 O s 71 0.150773 3 O pz
Vector 38 Occ=2.000000D+00 E=-4.554776D-01
MO Center= -8.7D-01, -5.7D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.195175 4 O s 73 0.178443 3 O px
45 0.165647 2 S px 77 0.158346 3 O px
9 -0.155609 1 O pz 208 0.154808 7 Cl pz
243 -0.152020 8 Cl px
Vector 39 Occ=2.000000D+00 E=-4.437961D-01
MO Center= -1.9D+00, -5.5D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.269148 1 O px 11 0.226887 1 O px
3 0.183064 1 O px 46 -0.165745 2 S py
47 -0.165373 2 S pz
Vector 40 Occ=2.000000D+00 E=-4.157952D-01
MO Center= -1.3D+00, -9.9D-01, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.320620 3 O px 77 0.300569 3 O px
69 0.220384 3 O px 138 0.201557 5 C s
Vector 41 Occ=2.000000D+00 E=-3.935050D-01
MO Center= -4.6D-01, -2.7D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.184250 6 Cl px 104 0.171077 4 O pz
108 0.162903 4 O pz 9 0.155196 1 O pz
208 0.154981 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.722853D-01
MO Center= 6.1D-01, -4.0D-04, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.319996 7 Cl px 197 -0.200822 7 Cl px
209 0.198293 7 Cl px 243 0.195524 8 Cl px
244 0.193408 8 Cl py 245 0.164157 8 Cl pz
203 0.151099 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.636441D-01
MO Center= -2.4D-01, -2.3D-01, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.263853 6 Cl px 245 -0.222885 8 Cl pz
138 -0.199429 5 C s 8 0.167898 1 O py
160 -0.164910 6 Cl px 12 0.160817 1 O py
172 0.159385 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.612402D-01
MO Center= 4.6D-01, 9.8D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.345908 6 Cl py 207 0.339626 7 Cl py
161 -0.215874 6 Cl py 198 -0.211707 7 Cl py
173 0.208639 6 Cl py 210 0.207390 7 Cl py
167 0.162731 6 Cl py 204 0.159539 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.487900D-01
MO Center= 3.1D-01, -1.3D-02, -8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.253642 6 Cl pz 245 0.244300 8 Cl pz
104 0.238598 4 O pz 108 0.236321 4 O pz
208 0.223645 7 Cl pz 100 0.164667 4 O pz
175 0.164025 6 Cl s 248 0.163945 8 Cl pz
162 -0.161367 6 Cl pz 174 0.153159 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.343144D-01
MO Center= -8.3D-02, 2.3D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316885 6 Cl px 244 -0.229865 8 Cl py
172 0.215371 6 Cl px 206 0.199939 7 Cl px
160 -0.195376 6 Cl px 35 0.182215 2 S s
8 -0.169044 1 O py 34 0.167088 2 S s
12 -0.165156 1 O py
Vector 47 Occ=2.000000D+00 E=-3.281476D-01
MO Center= 7.3D-01, -2.6D-01, -4.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.346993 8 Cl py 247 0.232552 8 Cl py
206 -0.216268 7 Cl px 235 -0.212856 8 Cl py
243 0.208746 8 Cl px 35 0.177987 2 S s
241 0.161938 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.244277D-01
MO Center= 4.4D-01, 6.0D-01, -8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.254878 6 Cl px 206 -0.239590 7 Cl px
170 0.203520 6 Cl py 245 0.196668 8 Cl pz
207 -0.186412 7 Cl py 172 0.174614 6 Cl px
209 -0.168654 7 Cl px 208 0.164729 7 Cl pz
108 -0.159476 4 O pz 160 -0.156002 6 Cl px
Vector 49 Occ=2.000000D+00 E=-3.172229D-01
MO Center= 1.1D+00, 7.1D-01, -2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.321157 8 Cl pz 207 0.263757 7 Cl py
170 -0.232554 6 Cl py 171 -0.231120 6 Cl pz
248 0.220728 8 Cl pz 206 -0.211171 7 Cl px
236 -0.195503 8 Cl pz 210 0.179445 7 Cl py
208 -0.162840 7 Cl pz 174 -0.161680 6 Cl pz
Vector 50 Occ=0.000000D+00 E=-8.509147D-02
MO Center= -1.4D+00, -2.2D-01, 4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.283741 5 C s 48 -0.741989 2 S px
175 -0.578526 6 Cl s 212 -0.527062 7 Cl s
45 -0.504481 2 S px 80 -0.461620 3 O s
109 0.407519 4 O s 140 0.307565 5 C py
42 -0.243932 2 S px 267 0.222376 9 H s
Vector 51 Occ=0.000000D+00 E=-6.732543D-02
MO Center= 1.1D+00, 3.6D-01, -9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.021952 5 C s 249 -1.552237 8 Cl s
175 -1.338003 6 Cl s 212 -1.311677 7 Cl s
134 0.738660 5 C s 139 0.618757 5 C px
130 0.478982 5 C s 140 0.458604 5 C py
250 0.442338 8 Cl px 215 0.421627 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.965404D-02
MO Center= -1.3D+00, -7.2D-01, 5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.122514 7 Cl s 138 -1.001284 5 C s
50 0.740906 2 S pz 80 -0.725325 3 O s
14 0.721010 1 O s 249 -0.690210 8 Cl s
268 0.603055 9 H s 140 -0.555283 5 C py
139 0.505515 5 C px 51 -0.460044 2 S s
Vector 53 Occ=0.000000D+00 E=-1.981011D-02
MO Center= -3.9D-01, -2.4D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.178206 6 Cl s 268 0.630090 9 H s
141 0.616237 5 C pz 249 -0.511366 8 Cl s
139 0.431534 5 C px 137 0.421696 5 C pz
140 -0.416513 5 C py 14 -0.383496 1 O s
267 0.379827 9 H s 35 0.361621 2 S s
Vector 54 Occ=0.000000D+00 E=-1.617997D-02
MO Center= -1.5D-01, -9.5D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.306315 5 C s 175 -1.255136 6 Cl s
249 1.250639 8 Cl s 139 -0.910112 5 C px
268 0.852769 9 H s 212 -0.764808 7 Cl s
140 0.743164 5 C py 109 -0.722759 4 O s
178 -0.463050 6 Cl pz 250 -0.424657 8 Cl px
Vector 55 Occ=0.000000D+00 E= 1.645061D-03
MO Center= -8.3D-01, 1.8D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.835137 8 Cl s 212 1.752516 7 Cl s
139 1.121974 5 C px 140 -0.970382 5 C py
14 -0.947017 1 O s 141 -0.896350 5 C pz
50 -0.861694 2 S pz 80 0.716545 3 O s
250 0.663155 8 Cl px 268 0.602719 9 H s
Vector 56 Occ=0.000000D+00 E= 1.526707D-02
MO Center= 1.0D-01, 8.3D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.991738 8 Cl s 139 -2.281633 5 C px
51 -1.902773 2 S s 138 -1.611959 5 C s
140 1.384196 5 C py 175 -1.099946 6 Cl s
250 -1.054888 8 Cl px 134 0.960687 5 C s
53 -0.561003 2 S py 54 -0.517719 2 S pz
Vector 57 Occ=0.000000D+00 E= 2.912237D-02
MO Center= -1.3D+00, -5.8D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.501965 5 C s 139 -2.017431 5 C px
249 1.811156 8 Cl s 175 -1.680867 6 Cl s
35 1.445992 2 S s 52 -1.396673 2 S px
212 -1.254042 7 Cl s 109 -0.988836 4 O s
49 -0.939392 2 S py 140 0.890328 5 C py
Vector 58 Occ=0.000000D+00 E= 3.147023D-02
MO Center= -3.0D-01, -8.3D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.069545 5 C s 51 1.008375 2 S s
268 -0.740294 9 H s 14 -0.697031 1 O s
54 -0.593917 2 S pz 52 0.561322 2 S px
35 0.541701 2 S s 48 -0.541642 2 S px
178 -0.532115 6 Cl pz 140 -0.525403 5 C py
Vector 59 Occ=0.000000D+00 E= 4.997289D-02
MO Center= 5.2D-01, 2.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.981502 5 C s 212 -1.952563 7 Cl s
175 1.574648 6 Cl s 141 1.070470 5 C pz
51 -1.017275 2 S s 215 0.961359 7 Cl pz
178 0.952802 6 Cl pz 177 -0.789729 6 Cl py
54 0.738682 2 S pz 139 -0.703985 5 C px
Vector 60 Occ=0.000000D+00 E= 5.751905D-02
MO Center= 1.2D-01, 4.2D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.179165 7 Cl s 249 -1.808707 8 Cl s
52 -1.148207 2 S px 139 1.134433 5 C px
141 -1.065279 5 C pz 214 -1.033245 7 Cl py
215 -0.989272 7 Cl pz 48 0.918407 2 S px
51 0.894826 2 S s 250 0.896433 8 Cl px
Vector 61 Occ=0.000000D+00 E= 6.545573D-02
MO Center= 5.8D-01, -3.0D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.636040 5 C s 51 -5.244694 2 S s
139 -4.035097 5 C px 175 -2.540252 6 Cl s
212 -2.057373 7 Cl s 52 -1.989026 2 S px
14 1.615228 1 O s 249 1.540501 8 Cl s
268 0.945522 9 H s 140 0.882045 5 C py
Vector 62 Occ=0.000000D+00 E= 7.048753D-02
MO Center= -1.1D+00, -8.7D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.260786 2 S s 138 -2.593784 5 C s
53 -1.955827 2 S py 268 -1.713432 9 H s
249 1.126238 8 Cl s 14 -1.074857 1 O s
80 -1.024173 3 O s 54 -0.974413 2 S pz
140 0.953906 5 C py 212 0.912516 7 Cl s
Vector 63 Occ=0.000000D+00 E= 7.816591D-02
MO Center= -4.4D-01, 5.4D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.343752 5 C s 140 3.547949 5 C py
212 -2.810983 7 Cl s 175 -2.086733 6 Cl s
53 -1.801695 2 S py 51 1.724010 2 S s
134 -1.536822 5 C s 178 -1.398808 6 Cl pz
215 1.309330 7 Cl pz 14 -0.851351 1 O s
Vector 64 Occ=0.000000D+00 E= 8.444892D-02
MO Center= -1.1D+00, -6.0D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.721061 5 C s 51 -5.196480 2 S s
175 -2.587611 6 Cl s 212 -2.484993 7 Cl s
268 2.267335 9 H s 140 2.139002 5 C py
53 1.635089 2 S py 14 1.588954 1 O s
54 -1.377806 2 S pz 50 1.320899 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.249327D-02
MO Center= 9.9D-03, -1.1D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.559037 5 C s 51 -3.635686 2 S s
52 -1.980645 2 S px 175 -1.647564 6 Cl s
249 -1.491423 8 Cl s 80 1.316042 3 O s
267 -1.234565 9 H s 251 -1.030841 8 Cl py
14 0.945711 1 O s 214 0.848567 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.842056D-02
MO Center= 6.6D-01, 7.4D-02, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.422250 8 Cl s 138 2.226146 5 C s
212 -2.066293 7 Cl s 139 2.023271 5 C px
175 1.903861 6 Cl s 141 1.795621 5 C pz
51 1.607687 2 S s 268 -1.220660 9 H s
53 -1.003547 2 S py 177 0.648460 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.083280D-01
MO Center= 5.5D-01, 1.3D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.152772 7 Cl s 141 6.084274 5 C pz
138 4.818019 5 C s 175 3.847476 6 Cl s
249 -3.846211 8 Cl s 139 3.742109 5 C px
54 -1.899828 2 S pz 252 -1.849607 8 Cl pz
215 1.655754 7 Cl pz 213 -1.426906 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.087674D-01
MO Center= 8.4D-01, 4.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 9.224933 5 C px 249 -9.192679 8 Cl s
138 7.475325 5 C s 51 7.105969 2 S s
175 -4.221482 6 Cl s 141 -2.811472 5 C pz
52 2.442747 2 S px 140 2.278317 5 C py
212 -1.922305 7 Cl s 251 -1.862444 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.129932D-01
MO Center= 1.1D+00, 1.0D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.425791 5 C s 175 -8.808569 6 Cl s
212 -6.059014 7 Cl s 140 4.473910 5 C py
178 -2.510464 6 Cl pz 215 2.469003 7 Cl pz
249 -2.426263 8 Cl s 141 -1.867152 5 C pz
177 1.792410 6 Cl py 251 -1.531698 8 Cl py
Vector 70 Occ=0.000000D+00 E= 1.210649D-01
MO Center= 1.0D+00, 2.0D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.096048 5 C s 212 -7.111757 7 Cl s
175 -4.212071 6 Cl s 140 3.524922 5 C py
213 2.071011 7 Cl px 215 1.990411 7 Cl pz
252 -1.822869 8 Cl pz 249 -1.745439 8 Cl s
141 1.697129 5 C pz 51 1.574733 2 S s
Vector 71 Occ=0.000000D+00 E= 1.237975D-01
MO Center= 4.5D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.644417 5 C s 212 -10.663741 7 Cl s
141 5.700447 5 C pz 140 3.432713 5 C py
214 2.921012 7 Cl py 178 -2.056520 6 Cl pz
249 -1.808213 8 Cl s 175 -1.619282 6 Cl s
51 1.578754 2 S s 177 -1.539352 6 Cl py
Vector 72 Occ=0.000000D+00 E= 1.264712D-01
MO Center= 2.8D-01, 6.9D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.654559 6 Cl s 138 8.962337 5 C s
141 -4.642213 5 C pz 140 3.989038 5 C py
177 2.031020 6 Cl py 212 -1.912971 7 Cl s
51 1.806881 2 S s 178 -1.696709 6 Cl pz
53 1.642653 2 S py 176 1.644013 6 Cl px
Vector 73 Occ=0.000000D+00 E= 1.334274D-01
MO Center= 1.6D-01, -4.3D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.083276 5 C s 249 -10.980488 8 Cl s
175 -7.586752 6 Cl s 212 -6.923943 7 Cl s
139 3.580562 5 C px 250 3.038934 8 Cl px
109 -2.238309 4 O s 51 2.216258 2 S s
178 -2.021447 6 Cl pz 177 1.772896 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.451779D-01
MO Center= 5.2D-01, 2.5D-01, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.117834 5 C s 249 -6.691307 8 Cl s
139 4.722865 5 C px 51 -3.928481 2 S s
140 -3.559267 5 C py 212 -3.138055 7 Cl s
175 -2.084829 6 Cl s 14 1.868978 1 O s
52 -1.777612 2 S px 176 -1.588354 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.589622D-01
MO Center= 3.9D-01, 1.7D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.615653 5 C s 249 -9.482574 8 Cl s
212 -3.933639 7 Cl s 250 2.984785 8 Cl px
175 2.945695 6 Cl s 159 -2.385675 6 Cl s
140 -2.144362 5 C py 178 1.879513 6 Cl pz
139 1.789847 5 C px 215 1.602880 7 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.736875D-01
MO Center= 5.1D-02, -1.3D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 16.305154 8 Cl s 212 -10.474810 7 Cl s
138 -8.077002 5 C s 139 -7.241680 5 C px
140 5.718031 5 C py 51 5.253494 2 S s
141 4.566313 5 C pz 250 -4.372035 8 Cl px
215 2.925156 7 Cl pz 196 2.620185 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.867734D-01
MO Center= -1.3D+00, -4.2D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.366532 5 C s 212 -13.068045 7 Cl s
249 -9.750910 8 Cl s 175 -8.444105 6 Cl s
140 5.991482 5 C py 35 -4.466508 2 S s
51 -4.056286 2 S s 139 3.782533 5 C px
14 3.291003 1 O s 215 3.235052 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.909836D-01
MO Center= -8.7D-01, -4.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 36.896239 5 C s 175 -21.822585 6 Cl s
212 -9.899680 7 Cl s 139 -9.418470 5 C px
140 8.215490 5 C py 109 -5.174033 4 O s
178 -4.930676 6 Cl pz 51 -4.385536 2 S s
177 3.635819 6 Cl py 141 -2.827296 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.042062D-01
MO Center= -2.4D-01, -4.5D-02, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -11.454788 5 C px 138 10.438287 5 C s
212 -8.974427 7 Cl s 249 7.922855 8 Cl s
109 -5.565667 4 O s 141 3.763519 5 C pz
51 -3.494696 2 S s 140 2.891592 5 C py
213 2.225548 7 Cl px 14 -1.938054 1 O s
Vector 80 Occ=0.000000D+00 E= 2.252749D-01
MO Center= -1.4D+00, -7.0D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.179997 5 C s 175 -10.284938 6 Cl s
212 -9.279961 7 Cl s 140 9.088356 5 C py
51 -5.201022 2 S s 139 -4.322312 5 C px
109 -3.694219 4 O s 35 3.584370 2 S s
249 3.363411 8 Cl s 52 -3.032893 2 S px
Vector 81 Occ=0.000000D+00 E= 2.280220D-01
MO Center= -1.9D+00, -7.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.522931 5 C s 249 -8.597569 8 Cl s
212 -7.208895 7 Cl s 175 -5.455096 6 Cl s
109 -3.428891 4 O s 35 3.256884 2 S s
139 3.004832 5 C px 140 2.061997 5 C py
215 1.714841 7 Cl pz 134 1.695046 5 C s
Vector 82 Occ=0.000000D+00 E= 2.361954D-01
MO Center= -1.5D+00, -5.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.812983 5 C s 212 -12.142564 7 Cl s
175 -10.079983 6 Cl s 140 6.276361 5 C py
134 -4.939168 5 C s 139 -2.999916 5 C px
215 2.674225 7 Cl pz 178 -2.299745 6 Cl pz
111 2.254517 4 O py 54 1.919421 2 S pz
Vector 83 Occ=0.000000D+00 E= 2.405704D-01
MO Center= -1.4D+00, -6.2D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.390098 8 Cl s 139 9.548708 5 C px
51 5.283402 2 S s 175 3.214407 6 Cl s
267 -2.307866 9 H s 80 2.200516 3 O s
140 -2.036651 5 C py 141 -2.024051 5 C pz
250 1.862889 8 Cl px 251 -1.561333 8 Cl py
Vector 84 Occ=0.000000D+00 E= 2.562693D-01
MO Center= -2.3D+00, -3.7D-02, 8.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.175228 5 C s 212 -8.285122 7 Cl s
51 -6.913048 2 S s 48 -4.493357 2 S px
110 -3.981919 4 O px 109 3.469422 4 O s
141 2.832859 5 C pz 175 -2.844279 6 Cl s
50 2.382339 2 S pz 35 -2.354363 2 S s
Vector 85 Occ=0.000000D+00 E= 2.624677D-01
MO Center= -1.5D+00, -8.3D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.657909 5 C s 175 -10.687729 6 Cl s
212 -9.249022 7 Cl s 140 7.744608 5 C py
139 -6.603099 5 C px 249 6.549154 8 Cl s
51 -4.605644 2 S s 80 -4.045208 3 O s
267 3.280077 9 H s 83 3.020767 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.753371D-01
MO Center= -1.2D+00, -1.6D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.552060 5 C s 175 -9.901563 6 Cl s
212 -7.145482 7 Cl s 249 -5.237789 8 Cl s
140 4.824022 5 C py 14 -3.185068 1 O s
52 2.469220 2 S px 53 2.186895 2 S py
49 -2.064060 2 S py 178 -2.066513 6 Cl pz
Vector 87 Occ=0.000000D+00 E= 2.881771D-01
MO Center= -1.5D+00, -9.5D-01, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.969037 5 C s 249 -13.369983 8 Cl s
51 -9.468052 2 S s 212 -8.627836 7 Cl s
14 6.786518 1 O s 109 -4.522751 4 O s
141 4.159756 5 C pz 139 3.921092 5 C px
140 -3.388224 5 C py 53 3.348004 2 S py
Vector 88 Occ=0.000000D+00 E= 2.938840D-01
MO Center= -1.4D-01, -6.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.510930 5 C s 175 -12.143868 6 Cl s
249 -9.459914 8 Cl s 141 -7.032912 5 C pz
51 -6.456454 2 S s 109 -2.922371 4 O s
110 -2.801980 4 O px 177 2.775593 6 Cl py
250 2.718998 8 Cl px 112 2.506317 4 O pz
Vector 89 Occ=0.000000D+00 E= 3.046203D-01
MO Center= 8.8D-02, -4.7D-01, 3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.085673 5 C s 212 -11.710522 7 Cl s
249 -8.046375 8 Cl s 175 -7.522454 6 Cl s
14 -6.130031 1 O s 109 -5.343766 4 O s
110 -3.486213 4 O px 50 -2.822122 2 S pz
141 2.799207 5 C pz 139 2.531974 5 C px
Vector 90 Occ=0.000000D+00 E= 3.133663D-01
MO Center= -1.3D+00, -6.4D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.293489 6 Cl s 51 4.913449 2 S s
80 -4.489027 3 O s 249 -4.425750 8 Cl s
50 4.320408 2 S pz 139 4.044064 5 C px
141 3.691544 5 C pz 109 -3.202620 4 O s
140 -3.048595 5 C py 14 2.448975 1 O s
Vector 91 Occ=0.000000D+00 E= 3.180523D-01
MO Center= -7.8D-01, -3.3D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.561367 5 C s 249 -10.505875 8 Cl s
175 -7.435062 6 Cl s 212 -4.902320 7 Cl s
51 -4.819979 2 S s 267 3.381782 9 H s
250 2.911905 8 Cl px 49 2.870863 2 S py
50 -2.806704 2 S pz 134 -2.782056 5 C s
Vector 92 Occ=0.000000D+00 E= 3.335284D-01
MO Center= -1.0D+00, -4.4D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.686929 3 O s 138 -11.221701 5 C s
212 5.993752 7 Cl s 175 5.294407 6 Cl s
139 3.959942 5 C px 267 -3.686204 9 H s
83 -3.182389 3 O pz 49 3.134550 2 S py
51 -2.708937 2 S s 76 -2.704361 3 O s
Vector 93 Occ=0.000000D+00 E= 3.398054D-01
MO Center= 5.5D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.818336 5 C s 51 -6.005996 2 S s
14 4.935801 1 O s 140 -3.526765 5 C py
249 -3.475408 8 Cl s 109 -2.807190 4 O s
80 2.714424 3 O s 233 -2.639026 8 Cl s
141 -2.418693 5 C pz 139 2.369729 5 C px
Vector 94 Occ=0.000000D+00 E= 3.446478D-01
MO Center= 2.5D-01, 4.2D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.817931 5 C s 175 -8.708725 6 Cl s
212 -6.188008 7 Cl s 139 -4.727279 5 C px
140 4.048175 5 C py 178 -3.272560 6 Cl pz
14 -2.649479 1 O s 141 2.646716 5 C pz
249 2.522174 8 Cl s 50 -2.481828 2 S pz
Vector 95 Occ=0.000000D+00 E= 3.591717D-01
MO Center= -4.7D-01, 2.7D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.212582 5 C s 212 -15.057162 7 Cl s
139 -9.936715 5 C px 175 -9.583599 6 Cl s
140 8.689272 5 C py 249 7.234727 8 Cl s
109 -6.735002 4 O s 51 4.717320 2 S s
134 -4.662069 5 C s 49 -4.426293 2 S py
Vector 96 Occ=0.000000D+00 E= 3.772443D-01
MO Center= 5.6D-01, -4.5D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.162468 5 C s 14 6.366200 1 O s
175 -6.042830 6 Cl s 109 -5.643290 4 O s
51 -4.698900 2 S s 249 -3.242002 8 Cl s
141 -3.194978 5 C pz 50 2.192212 2 S pz
233 2.068151 8 Cl s 111 -1.969065 4 O py
Vector 97 Occ=0.000000D+00 E= 3.864797D-01
MO Center= -1.3D-01, 5.8D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.973799 5 C s 134 10.425251 5 C s
212 -7.508456 7 Cl s 109 -5.207605 4 O s
175 -4.915266 6 Cl s 159 -3.787346 6 Cl s
249 -3.283982 8 Cl s 51 -3.228923 2 S s
130 -2.873946 5 C s 196 -2.061661 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.973097D-01
MO Center= -6.8D-01, -1.3D-01, -2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.047663 5 C s 175 -12.418845 6 Cl s
109 -8.299269 4 O s 212 -8.194378 7 Cl s
139 -7.240951 5 C px 134 5.117343 5 C s
140 4.647327 5 C py 267 -3.131865 9 H s
196 -2.478086 7 Cl s 233 -2.278042 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.045181D-01
MO Center= 6.3D-01, 4.3D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.684479 5 C s 175 -6.323521 6 Cl s
109 -5.419623 4 O s 134 4.966577 5 C s
212 -4.117749 7 Cl s 80 -4.013410 3 O s
14 2.975900 1 O s 139 -2.348858 5 C px
140 2.238392 5 C py 141 -2.105147 5 C pz
Vector 100 Occ=0.000000D+00 E= 4.109522D-01
MO Center= 2.2D-03, 3.6D-01, 5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.395143 5 C s 212 -7.244755 7 Cl s
80 -4.815283 3 O s 139 -4.798092 5 C px
249 3.294085 8 Cl s 141 3.250475 5 C pz
134 -2.685570 5 C s 49 -2.086309 2 S py
175 -1.956643 6 Cl s 140 1.791135 5 C py
Vector 101 Occ=0.000000D+00 E= 4.253980D-01
MO Center= 1.7D+00, 1.1D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.782264 5 C s 212 -3.228514 7 Cl s
134 2.846717 5 C s 249 -2.504330 8 Cl s
109 -2.353184 4 O s 14 2.338362 1 O s
159 -2.002875 6 Cl s 137 -1.789230 5 C pz
80 -1.774962 3 O s 248 1.659450 8 Cl pz
Vector 102 Occ=0.000000D+00 E= 4.283303D-01
MO Center= 1.7D+00, 6.2D-02, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.965581 8 Cl s 138 -2.403749 5 C s
139 -2.228580 5 C px 51 1.723186 2 S s
196 1.602491 7 Cl s 247 1.539822 8 Cl py
105 -1.401456 4 O s 159 1.323413 6 Cl s
136 -1.299327 5 C py 233 1.184266 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.347570D-01
MO Center= 1.2D+00, 1.6D-01, -5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.408861 5 C s 134 4.311841 5 C s
249 -3.722181 8 Cl s 139 2.485667 5 C px
212 -1.730592 7 Cl s 110 -1.317867 4 O px
267 1.262077 9 H s 130 -1.251627 5 C s
35 -1.149749 2 S s 246 1.053915 8 Cl px
Vector 104 Occ=0.000000D+00 E= 4.353635D-01
MO Center= 1.2D+00, 6.2D-01, 4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.657799 8 Cl s 138 2.435448 5 C s
134 1.862243 5 C s 139 1.662355 5 C px
213 -1.445869 7 Cl px 209 1.348378 7 Cl px
35 -1.224666 2 S s 252 1.041450 8 Cl pz
248 -0.930805 8 Cl pz 80 0.838084 3 O s
Vector 105 Occ=0.000000D+00 E= 4.358826D-01
MO Center= 7.7D-01, 5.1D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.174613 8 Cl s 138 -3.606468 5 C s
233 -2.518655 8 Cl s 139 -2.182717 5 C px
110 -1.677240 4 O px 51 -1.639255 2 S s
175 1.504131 6 Cl s 141 1.469544 5 C pz
250 -1.445951 8 Cl px 134 -1.437015 5 C s
Vector 106 Occ=0.000000D+00 E= 4.463254D-01
MO Center= 4.4D-01, 8.2D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.395313 2 S s 138 -3.339007 5 C s
14 -2.491121 1 O s 134 -2.417941 5 C s
212 2.401036 7 Cl s 249 2.232117 8 Cl s
51 1.636649 2 S s 175 -1.469039 6 Cl s
196 -1.397945 7 Cl s 210 -1.371494 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.670137D-01
MO Center= 5.8D-02, 5.8D-01, -7.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.593184 1 O s 138 5.906869 5 C s
249 -5.792015 8 Cl s 134 4.714146 5 C s
139 4.092110 5 C px 35 -3.593555 2 S s
109 -3.563786 4 O s 50 2.517036 2 S pz
48 2.141682 2 S px 196 2.003383 7 Cl s
Vector 108 Occ=0.000000D+00 E= 4.711970D-01
MO Center= 5.4D-01, 1.5D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.639471 8 Cl s 139 -6.238883 5 C px
80 -5.762877 3 O s 138 -3.713747 5 C s
35 3.229374 2 S s 49 -2.759095 2 S py
212 -2.764637 7 Cl s 267 2.525173 9 H s
14 -2.463474 1 O s 134 -2.378510 5 C s
Vector 109 Occ=0.000000D+00 E= 4.737536D-01
MO Center= 1.4D-01, 6.4D-01, 6.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.557599 5 C s 159 -3.516249 6 Cl s
140 3.047460 5 C py 35 2.283922 2 S s
196 -2.226386 7 Cl s 175 -1.872489 6 Cl s
212 -1.636902 7 Cl s 14 -1.543333 1 O s
158 1.353639 6 Cl s 249 -1.313184 8 Cl s
Vector 110 Occ=0.000000D+00 E= 4.781205D-01
MO Center= 1.2D+00, 2.7D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.629163 8 Cl s 175 -5.205622 6 Cl s
212 -4.072694 7 Cl s 140 3.861047 5 C py
14 -3.593342 1 O s 51 3.347308 2 S s
139 -2.886099 5 C px 233 -1.982710 8 Cl s
267 -1.814512 9 H s 246 -1.533596 8 Cl px
Vector 111 Occ=0.000000D+00 E= 4.922214D-01
MO Center= 6.2D-01, 1.9D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.987501 5 C s 212 -10.475553 7 Cl s
140 5.829985 5 C py 175 -5.356519 6 Cl s
80 -4.817893 3 O s 233 -3.234211 8 Cl s
249 2.479436 8 Cl s 51 2.278833 2 S s
134 -2.262890 5 C s 215 2.120492 7 Cl pz
Vector 112 Occ=0.000000D+00 E= 4.993977D-01
MO Center= 4.0D-01, -1.7D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.706701 5 C s 109 -4.049044 4 O s
212 -3.884535 7 Cl s 14 3.235027 1 O s
35 2.747311 2 S s 80 -2.705099 3 O s
50 2.614200 2 S pz 159 -2.303718 6 Cl s
175 1.998823 6 Cl s 267 -1.674754 9 H s
Vector 113 Occ=0.000000D+00 E= 5.181345D-01
MO Center= -4.3D-01, 3.7D-01, 1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.413002 5 C s 51 -10.833953 2 S s
212 -10.679966 7 Cl s 175 -10.388238 6 Cl s
139 -8.685158 5 C px 140 6.748767 5 C py
35 -6.408669 2 S s 109 -5.456341 4 O s
14 4.672582 1 O s 249 3.955923 8 Cl s
center of mass
--------------
x = -0.06936690 y = 0.04554899 z = -0.04745437
moments of inertia (a.u.)
------------------
1381.277866836769 -420.730066270977 54.421342025097
-420.730066270977 2575.084256359591 73.415527391107
54.421342025097 73.415527391107 2548.192540593799
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.420425 5.878478 5.878478 -12.177381
1 0 1 0 -0.455941 -0.476416 -0.476416 0.496892
1 0 0 1 0.425818 2.045138 2.045138 -3.664457
2 2 0 0 -53.994289 -493.613670 -493.613670 933.233051
2 1 1 0 0.961400 -109.011316 -109.011316 218.984032
2 1 0 1 -2.478991 13.530556 13.530556 -29.540102
2 0 2 0 -50.210539 -196.662575 -196.662575 343.114611
2 0 1 1 -1.162074 19.556198 19.556198 -40.274471
2 0 0 2 -56.756599 -201.310999 -201.310999 345.865398
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.660044 -1.399460 -2.142522 -0.000712 -0.000249 -0.000530
2 S -3.625308 -0.674494 0.277859 0.001703 0.001523 -0.000074
3 O -4.172734 -2.920823 2.289334 -0.001077 -0.000275 0.000919
4 O -0.327081 -1.506916 0.033131 0.000941 0.001953 0.000534
5 C 1.400515 0.337563 -0.132869 -0.000743 -0.001105 -0.000579
6 Cl 0.797178 2.481337 -2.757953 -0.000043 -0.000224 -0.000420
7 Cl 1.540561 2.232932 2.748272 0.000027 -0.000503 0.000167
8 Cl 4.408135 -1.158824 -0.592270 -0.000752 0.000126 0.000398
9 H -3.976548 -4.561550 1.480647 0.000655 -0.001245 -0.000415
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.26 |
----------------------------------------
| WALL | 0.00 | 4.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -2043.31587025 -5.2D-05 0.00224 0.00070 0.04155 0.09337 324.3
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 1.44481 0.00081
2 Stretch 2 3 1.62171 0.00152
3 Stretch 2 4 1.80473 -0.00062
4 Stretch 3 9 0.97352 0.00136
5 Stretch 4 5 1.34021 -0.00224
6 Stretch 5 6 1.82170 0.00019
7 Stretch 5 7 1.82647 -0.00014
8 Stretch 5 8 1.79422 -0.00078
9 Bend 1 2 3 108.63453 -0.00040
10 Bend 1 2 4 103.77387 0.00024
11 Bend 2 3 9 110.25208 0.00005
12 Bend 2 4 5 119.11947 0.00048
13 Bend 3 2 4 92.34645 -0.00033
14 Bend 4 5 6 112.57910 -0.00006
15 Bend 4 5 7 111.89428 -0.00031
16 Bend 4 5 8 107.01069 -0.00034
17 Bend 6 5 7 107.55836 0.00058
18 Bend 6 5 8 109.08568 0.00019
19 Bend 7 5 8 108.63063 -0.00006
20 Torsion 1 2 3 9 38.40167 0.00029
21 Torsion 1 2 4 5 109.12074 -0.00010
22 Torsion 2 4 5 6 -55.78135 -0.00031
23 Torsion 2 4 5 7 65.49941 0.00017
24 Torsion 2 4 5 8 -175.61903 -0.00030
25 Torsion 3 2 4 5 -141.04428 -0.00057
26 Torsion 4 2 3 9 -66.98259 0.00021
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 187.4
Time prior to 1st pass: 187.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3154976237 -2.83D+03 3.18D-04 2.07D-03 188.4
d= 0,ls=0.0,diis 2 -2043.3159062996 -4.09D-04 9.73D-05 1.24D-04 189.5
d= 0,ls=0.0,diis 3 -2043.3158667864 3.95D-05 5.87D-05 5.68D-04 190.5
d= 0,ls=0.0,diis 4 -2043.3159204084 -5.36D-05 1.55D-05 9.33D-06 191.5
d= 0,ls=0.0,diis 5 -2043.3159211922 -7.84D-07 3.89D-06 1.57D-06 192.6
Total DFT energy = -2043.315921192237
One electron energy = -4376.640086356455
Coulomb energy = 1692.981333343833
Exchange-Corr. energy = -142.017361424113
Nuclear repulsion energy = 782.360193244498
Numeric. integr. density = 97.999999004296
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093532D+00
MO Center= -1.9D+00, -3.6D-01, 1.3D-01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.602405 2 S py 41 0.369039 2 S pz
37 0.322644 2 S py 38 0.197722 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173729D+00
MO Center= -1.7D+00, -9.1D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.330256 2 S s 72 0.294239 3 O s
6 0.259091 1 O s 101 0.228244 4 O s
33 -0.183339 2 S s 76 0.181954 3 O s
10 0.165285 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113368D+00
MO Center= -4.7D-01, -6.6D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.423570 4 O s 105 0.273503 4 O s
130 0.229691 5 C s 72 -0.219945 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078749D+00
MO Center= -2.2D+00, -1.1D+00, -1.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387215 1 O s 72 -0.375918 3 O s
76 -0.228396 3 O s 10 0.217891 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188644D-01
MO Center= 9.6D-01, 3.0D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.352510 8 Cl s 158 0.309362 6 Cl s
195 0.298477 7 Cl s 130 0.267915 5 C s
101 -0.201136 4 O s 231 -0.199537 8 Cl s
157 -0.173134 6 Cl s 194 -0.167476 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527997D-01
MO Center= 1.4D+00, 1.8D-01, -3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.542331 8 Cl s 158 -0.383409 6 Cl s
231 -0.298468 8 Cl s 195 -0.241881 7 Cl s
157 0.213019 6 Cl s 233 0.191397 8 Cl s
230 -0.164777 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.467221D-01
MO Center= 6.8D-01, 1.1D+00, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.543984 7 Cl s 158 -0.447984 6 Cl s
194 -0.302796 7 Cl s 157 0.249383 6 Cl s
196 0.210763 7 Cl s 159 -0.174215 6 Cl s
193 -0.167360 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.534075D-01
MO Center= -1.4D+00, -8.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480309 2 S s 33 -0.232511 2 S s
6 -0.218552 1 O s 232 0.169163 8 Cl s
10 -0.164903 1 O s 74 0.164747 3 O py
35 0.153501 2 S s
Vector 32 Occ=2.000000D+00 E=-6.573279D-01
MO Center= -5.7D-01, -6.0D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.316719 5 C s 232 -0.197958 8 Cl s
74 0.180102 3 O py 102 0.164540 4 O px
195 -0.158318 7 Cl s 45 -0.157099 2 S px
Vector 33 Occ=2.000000D+00 E=-5.867010D-01
MO Center= -5.6D-01, -1.2D-01, 9.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.263231 5 C s 138 -0.209581 5 C s
158 -0.194125 6 Cl s 34 0.174815 2 S s
74 -0.174307 3 O py 195 -0.153205 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.497197D-01
MO Center= -9.0D-01, -3.6D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.276458 5 C s 10 -0.220854 1 O s
34 0.202428 2 S s 46 0.177642 2 S py
6 -0.162886 1 O s 130 -0.153607 5 C s
Vector 35 Occ=2.000000D+00 E=-5.357281D-01
MO Center= -8.0D-01, -6.8D-01, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.223880 5 C s 10 -0.192184 1 O s
46 -0.164470 2 S py 9 0.159142 1 O pz
75 -0.156215 3 O pz 243 -0.153366 8 Cl px
6 -0.151685 1 O s
Vector 36 Occ=2.000000D+00 E=-5.180461D-01
MO Center= 3.2D-01, 3.0D-01, -5.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.238040 5 C pz 104 0.197479 4 O pz
170 0.176556 6 Cl py 108 0.174764 4 O pz
207 -0.158165 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.005605D-01
MO Center= -7.2D-01, -7.2D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.219713 3 O pz 46 0.213957 2 S py
243 -0.182007 8 Cl px 79 0.171234 3 O pz
131 0.165596 5 C px 138 0.165777 5 C s
76 0.153935 3 O s 71 0.150544 3 O pz
Vector 38 Occ=2.000000D+00 E=-4.555208D-01
MO Center= -8.7D-01, -5.7D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.194799 4 O s 73 0.179087 3 O px
45 0.165349 2 S px 77 0.158956 3 O px
9 -0.154319 1 O pz 208 0.154329 7 Cl pz
243 -0.152592 8 Cl px
Vector 39 Occ=2.000000D+00 E=-4.435413D-01
MO Center= -1.9D+00, -5.6D-01, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.269071 1 O px 11 0.226769 1 O px
3 0.182981 1 O px 46 -0.169572 2 S py
47 -0.162487 2 S pz
Vector 40 Occ=2.000000D+00 E=-4.160394D-01
MO Center= -1.3D+00, -9.7D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.319328 3 O px 77 0.299163 3 O px
69 0.219481 3 O px 138 0.199146 5 C s
Vector 41 Occ=2.000000D+00 E=-3.934610D-01
MO Center= -4.6D-01, -2.8D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.182149 6 Cl px 104 0.169440 4 O pz
108 0.161334 4 O pz 9 0.155311 1 O pz
208 0.154979 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.721942D-01
MO Center= 6.3D-01, -1.4D-03, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.320244 7 Cl px 197 -0.200985 7 Cl px
209 0.198218 7 Cl px 243 0.197814 8 Cl px
244 0.193635 8 Cl py 245 0.166732 8 Cl pz
203 0.151223 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.639355D-01
MO Center= -2.8D-01, -2.6D-01, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.258834 6 Cl px 245 -0.223968 8 Cl pz
138 -0.191753 5 C s 8 0.168994 1 O py
12 0.161879 1 O py 160 -0.161820 6 Cl px
172 0.156696 6 Cl px 7 0.151530 1 O px
Vector 44 Occ=2.000000D+00 E=-3.611837D-01
MO Center= 5.0D-01, 1.0D+00, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.347253 6 Cl py 207 0.340627 7 Cl py
161 -0.216657 6 Cl py 198 -0.212274 7 Cl py
173 0.208968 6 Cl py 210 0.207793 7 Cl py
167 0.163309 6 Cl py 204 0.159932 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.484914D-01
MO Center= 3.1D-01, -1.9D-02, -9.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.252780 6 Cl pz 245 0.245647 8 Cl pz
104 0.238738 4 O pz 108 0.236383 4 O pz
208 0.225354 7 Cl pz 100 0.164776 4 O pz
248 0.164880 8 Cl pz 175 0.163054 6 Cl s
162 -0.160712 6 Cl pz 174 0.152728 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.342626D-01
MO Center= -5.0D-02, 2.4D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.320250 6 Cl px 244 -0.235360 8 Cl py
172 0.217741 6 Cl px 206 0.201755 7 Cl px
160 -0.197473 6 Cl px 35 0.179861 2 S s
8 -0.167455 1 O py 34 0.166310 2 S s
12 -0.163672 1 O py 247 -0.153501 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.282779D-01
MO Center= 6.6D-01, -2.9D-01, -4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.344001 8 Cl py 247 0.230445 8 Cl py
235 -0.210971 8 Cl py 243 0.209122 8 Cl px
206 -0.205315 7 Cl px 35 0.186511 2 S s
241 0.160512 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.244076D-01
MO Center= 4.6D-01, 6.0D-01, -4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.252428 6 Cl px 206 -0.251835 7 Cl px
245 0.203239 8 Cl pz 170 0.198802 6 Cl py
207 -0.186122 7 Cl py 209 -0.177009 7 Cl px
172 0.173376 6 Cl px 108 -0.162250 4 O pz
208 0.161796 7 Cl pz 197 0.155580 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.172474D-01
MO Center= 1.1D+00, 7.3D-01, -2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.315459 8 Cl pz 207 0.268127 7 Cl py
171 -0.237040 6 Cl pz 170 -0.233162 6 Cl py
248 0.216992 8 Cl pz 206 -0.208905 7 Cl px
236 -0.191995 8 Cl pz 210 0.182415 7 Cl py
174 -0.165714 6 Cl pz 198 -0.163987 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.486685D-02
MO Center= -1.4D+00, -2.1D-01, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.323510 5 C s 48 -0.742671 2 S px
175 -0.595404 6 Cl s 212 -0.536238 7 Cl s
45 -0.503426 2 S px 80 -0.456672 3 O s
109 0.403894 4 O s 140 0.313417 5 C py
42 -0.243434 2 S px 267 0.219088 9 H s
Vector 51 Occ=0.000000D+00 E=-6.735069D-02
MO Center= 1.1D+00, 3.6D-01, -9.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.015368 5 C s 249 -1.547000 8 Cl s
175 -1.333738 6 Cl s 212 -1.311819 7 Cl s
134 0.743217 5 C s 139 0.611662 5 C px
130 0.476835 5 C s 140 0.462071 5 C py
250 0.441915 8 Cl px 215 0.423147 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.938418D-02
MO Center= -1.3D+00, -7.4D-01, 5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.124066 7 Cl s 138 -0.953767 5 C s
50 0.745480 2 S pz 14 0.722515 1 O s
80 -0.723748 3 O s 249 -0.694954 8 Cl s
268 0.615020 9 H s 140 -0.545345 5 C py
139 0.500264 5 C px 51 -0.473987 2 S s
Vector 53 Occ=0.000000D+00 E=-1.993715D-02
MO Center= -3.7D-01, -2.1D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.199548 6 Cl s 268 0.615706 9 H s
141 0.610002 5 C pz 249 -0.537762 8 Cl s
139 0.454044 5 C px 140 -0.432445 5 C py
137 0.419539 5 C pz 177 -0.372046 6 Cl py
267 0.373510 9 H s 14 -0.369996 1 O s
Vector 54 Occ=0.000000D+00 E=-1.589628D-02
MO Center= -1.5D-01, -9.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.293231 5 C s 249 1.270899 8 Cl s
175 -1.228213 6 Cl s 139 -0.917422 5 C px
268 0.857401 9 H s 212 -0.797123 7 Cl s
140 0.743594 5 C py 109 -0.730758 4 O s
178 -0.453338 6 Cl pz 250 -0.433069 8 Cl px
Vector 55 Occ=0.000000D+00 E= 1.493693D-03
MO Center= -8.6D-01, 1.6D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.814174 8 Cl s 212 1.708759 7 Cl s
139 1.092476 5 C px 14 -0.953267 1 O s
140 -0.935115 5 C py 141 -0.897850 5 C pz
50 -0.873329 2 S pz 80 0.722004 3 O s
250 0.656336 8 Cl px 268 0.609079 9 H s
Vector 56 Occ=0.000000D+00 E= 1.529325D-02
MO Center= 1.2D-01, 8.3D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.019908 8 Cl s 139 -2.294497 5 C px
51 -1.911939 2 S s 138 -1.633789 5 C s
140 1.393633 5 C py 175 -1.089501 6 Cl s
250 -1.068097 8 Cl px 134 0.961792 5 C s
53 -0.566501 2 S py 54 -0.516520 2 S pz
Vector 57 Occ=0.000000D+00 E= 2.918797D-02
MO Center= -1.3D+00, -5.7D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.459883 5 C s 139 -2.031449 5 C px
249 1.839861 8 Cl s 175 -1.707649 6 Cl s
35 1.424113 2 S s 52 -1.422697 2 S px
212 -1.231456 7 Cl s 109 -0.975754 4 O s
49 -0.921986 2 S py 140 0.913292 5 C py
Vector 58 Occ=0.000000D+00 E= 3.161707D-02
MO Center= -3.4D-01, -1.0D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.078889 5 C s 51 1.024509 2 S s
268 -0.760053 9 H s 14 -0.711557 1 O s
35 0.592590 2 S s 54 -0.582074 2 S pz
178 -0.535083 6 Cl pz 48 -0.529328 2 S px
52 0.514204 2 S px 140 -0.493432 5 C py
Vector 59 Occ=0.000000D+00 E= 4.995032D-02
MO Center= 5.2D-01, 2.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.961478 7 Cl s 138 1.916348 5 C s
175 1.597291 6 Cl s 141 1.064835 5 C pz
215 0.993224 7 Cl pz 51 -0.960564 2 S s
178 0.960731 6 Cl pz 177 -0.791535 6 Cl py
54 0.731807 2 S pz 139 -0.669471 5 C px
Vector 60 Occ=0.000000D+00 E= 5.748811D-02
MO Center= 1.0D-01, 4.2D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.152680 7 Cl s 249 -1.793847 8 Cl s
52 -1.172127 2 S px 139 1.107315 5 C px
141 -1.056496 5 C pz 214 -1.015757 7 Cl py
215 -0.979514 7 Cl pz 48 0.924273 2 S px
250 0.910557 8 Cl px 51 0.860504 2 S s
Vector 61 Occ=0.000000D+00 E= 6.540186D-02
MO Center= 5.9D-01, -3.0D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.542294 5 C s 51 -5.283116 2 S s
139 -4.022236 5 C px 175 -2.510743 6 Cl s
52 -1.990722 2 S px 212 -1.984312 7 Cl s
14 1.601059 1 O s 249 1.533709 8 Cl s
268 0.959052 9 H s 140 0.848600 5 C py
Vector 62 Occ=0.000000D+00 E= 7.047696D-02
MO Center= -1.1D+00, -8.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.222582 2 S s 138 -2.573454 5 C s
53 -1.956627 2 S py 268 -1.706459 9 H s
249 1.234087 8 Cl s 14 -1.075762 1 O s
80 -1.040230 3 O s 140 0.984141 5 C py
54 -0.946702 2 S pz 212 0.859322 7 Cl s
Vector 63 Occ=0.000000D+00 E= 7.830436D-02
MO Center= -4.3D-01, 5.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.556276 5 C s 140 3.571736 5 C py
212 -2.795524 7 Cl s 175 -2.172819 6 Cl s
53 -1.765744 2 S py 51 1.659976 2 S s
134 -1.564256 5 C s 178 -1.415079 6 Cl pz
215 1.330072 7 Cl pz 14 -0.813471 1 O s
Vector 64 Occ=0.000000D+00 E= 8.428389D-02
MO Center= -1.1D+00, -5.4D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.538325 5 C s 51 -5.192587 2 S s
175 -2.573668 6 Cl s 212 -2.386134 7 Cl s
268 2.255529 9 H s 140 2.079876 5 C py
53 1.661379 2 S py 14 1.587578 1 O s
54 -1.446694 2 S pz 50 1.336946 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.248518D-02
MO Center= -1.3D-02, -1.3D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.704972 5 C s 51 -3.742782 2 S s
52 -2.001084 2 S px 175 -1.711751 6 Cl s
249 -1.556587 8 Cl s 80 1.359549 3 O s
267 -1.248631 9 H s 251 -1.049767 8 Cl py
14 0.982349 1 O s 214 0.828917 7 Cl py
Vector 66 Occ=0.000000D+00 E= 9.852326D-02
MO Center= 6.5D-01, 5.0D-02, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.285661 8 Cl s 138 2.179340 5 C s
212 -2.069191 7 Cl s 139 1.896197 5 C px
175 1.898381 6 Cl s 141 1.808401 5 C pz
51 1.592929 2 S s 268 -1.252430 9 H s
53 -1.029555 2 S py 177 0.640074 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.084490D-01
MO Center= 7.0D-01, 1.8D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.822835 5 C s 212 -6.578081 7 Cl s
249 -5.791446 8 Cl s 139 5.582426 5 C px
141 5.318097 5 C pz 175 2.630268 6 Cl s
252 -1.797728 8 Cl pz 51 1.755679 2 S s
54 -1.707746 2 S pz 215 1.694143 7 Cl pz
Vector 68 Occ=0.000000D+00 E= 1.085911D-01
MO Center= 6.9D-01, 3.9D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 8.265652 5 C px 249 -8.295910 8 Cl s
51 6.867615 2 S s 138 6.573637 5 C s
175 -5.072150 6 Cl s 141 -4.097527 5 C pz
52 2.428549 2 S px 140 2.348273 5 C py
251 -1.742718 8 Cl py 176 -1.648643 6 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129888D-01
MO Center= 1.1D+00, 1.4D-01, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.112894 5 C s 175 -8.605932 6 Cl s
212 -6.025400 7 Cl s 140 4.419309 5 C py
178 -2.477963 6 Cl pz 215 2.463881 7 Cl pz
249 -2.173323 8 Cl s 177 1.780430 6 Cl py
141 -1.701396 5 C pz 251 -1.483566 8 Cl py
Vector 70 Occ=0.000000D+00 E= 1.210362D-01
MO Center= 9.8D-01, 1.7D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.322028 5 C s 212 -7.309796 7 Cl s
175 -4.216136 6 Cl s 140 3.579552 5 C py
213 2.070219 7 Cl px 215 2.006377 7 Cl pz
249 -1.930683 8 Cl s 141 1.823070 5 C pz
252 -1.821850 8 Cl pz 51 1.735344 2 S s
Vector 71 Occ=0.000000D+00 E= 1.237226D-01
MO Center= 4.5D-01, 1.0D+00, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.751934 5 C s 212 -10.239021 7 Cl s
141 5.749999 5 C pz 140 3.103491 5 C py
214 2.911067 7 Cl py 178 -1.971696 6 Cl pz
249 -1.706543 8 Cl s 177 -1.618599 6 Cl py
51 1.452470 2 S s 215 1.387640 7 Cl pz
Vector 72 Occ=0.000000D+00 E= 1.268423D-01
MO Center= 2.5D-01, 7.0D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.827073 6 Cl s 138 9.412190 5 C s
141 -4.366911 5 C pz 140 4.180119 5 C py
212 -2.353409 7 Cl s 177 2.035494 6 Cl py
51 1.928462 2 S s 178 -1.777847 6 Cl pz
176 1.702099 6 Cl px 53 1.680349 2 S py
Vector 73 Occ=0.000000D+00 E= 1.335317D-01
MO Center= 1.9D-01, -4.2D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.355965 5 C s 249 -10.994637 8 Cl s
175 -7.606144 6 Cl s 212 -7.049805 7 Cl s
139 3.527728 5 C px 250 3.050309 8 Cl px
109 -2.302304 4 O s 51 2.209449 2 S s
178 -2.024060 6 Cl pz 177 1.767461 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.451680D-01
MO Center= 5.2D-01, 2.6D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.856480 5 C s 249 -6.726751 8 Cl s
139 4.797563 5 C px 51 -3.818862 2 S s
140 -3.561520 5 C py 212 -2.961264 7 Cl s
175 -2.118836 6 Cl s 14 1.861900 1 O s
52 -1.733602 2 S px 176 -1.568055 6 Cl px
Vector 75 Occ=0.000000D+00 E= 1.587546D-01
MO Center= 3.8D-01, 1.5D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.640474 5 C s 249 -9.815684 8 Cl s
212 -3.648641 7 Cl s 250 3.069897 8 Cl px
175 2.928937 6 Cl s 159 -2.341066 6 Cl s
140 -2.273970 5 C py 139 1.993894 5 C px
178 1.874690 6 Cl pz 233 1.562585 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.740757D-01
MO Center= 1.4D-02, -9.1D-03, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 16.066782 8 Cl s 212 -10.764029 7 Cl s
138 -7.692761 5 C s 139 -7.182260 5 C px
140 5.610752 5 C py 51 5.201469 2 S s
141 4.845547 5 C pz 250 -4.295676 8 Cl px
215 3.000281 7 Cl pz 196 2.629155 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.865707D-01
MO Center= -1.3D+00, -4.7D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.171891 5 C s 212 -12.354837 7 Cl s
249 -9.887870 8 Cl s 175 -7.224427 6 Cl s
140 5.543825 5 C py 35 -4.436814 2 S s
139 4.302963 5 C px 51 -3.786462 2 S s
14 3.232792 1 O s 215 3.085367 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.913608D-01
MO Center= -8.7D-01, -3.9D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 38.172345 5 C s 175 -22.234722 6 Cl s
212 -10.497554 7 Cl s 139 -9.290692 5 C px
140 8.609831 5 C py 109 -5.138437 4 O s
178 -4.989478 6 Cl pz 51 -4.683345 2 S s
177 3.695028 6 Cl py 141 -2.671543 5 C pz
Vector 79 Occ=0.000000D+00 E= 2.033941D-01
MO Center= -2.2D-01, -2.8D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -11.363274 5 C px 138 10.887594 5 C s
212 -8.937120 7 Cl s 249 7.598236 8 Cl s
109 -5.572841 4 O s 141 3.695575 5 C pz
51 -3.476093 2 S s 140 2.757063 5 C py
213 2.226596 7 Cl px 14 -1.969178 1 O s
Vector 80 Occ=0.000000D+00 E= 2.252708D-01
MO Center= -1.5D+00, -7.6D-01, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.239444 5 C s 175 -9.586669 6 Cl s
140 8.812508 5 C py 212 -8.723866 7 Cl s
51 -5.150484 2 S s 139 -4.539748 5 C px
249 3.996675 8 Cl s 109 -3.464961 4 O s
35 3.373114 2 S s 52 -2.963548 2 S px
Vector 81 Occ=0.000000D+00 E= 2.279653D-01
MO Center= -1.8D+00, -6.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.768755 5 C s 249 -8.605128 8 Cl s
212 -7.928226 7 Cl s 175 -6.593638 6 Cl s
109 -3.702631 4 O s 35 3.508089 2 S s
140 2.876842 5 C py 139 2.804175 5 C px
215 1.909583 7 Cl pz 111 -1.814963 4 O py
Vector 82 Occ=0.000000D+00 E= 2.358130D-01
MO Center= -1.4D+00, -5.6D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.541415 5 C s 212 -12.502244 7 Cl s
175 -10.330329 6 Cl s 140 6.445228 5 C py
134 -4.968318 5 C s 139 -2.994706 5 C px
215 2.767853 7 Cl pz 178 -2.345738 6 Cl pz
111 2.258283 4 O py 51 -1.927837 2 S s
Vector 83 Occ=0.000000D+00 E= 2.406600D-01
MO Center= -1.5D+00, -6.4D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.648325 8 Cl s 139 -9.647908 5 C px
51 -5.301979 2 S s 175 -2.939659 6 Cl s
267 2.312446 9 H s 80 -2.191308 3 O s
141 2.125115 5 C pz 140 2.031681 5 C py
250 -1.921934 8 Cl px 251 1.585489 8 Cl py
Vector 84 Occ=0.000000D+00 E= 2.565097D-01
MO Center= -2.3D+00, -3.5D-02, 7.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.436121 5 C s 212 -8.523213 7 Cl s
51 -6.861946 2 S s 48 -4.555671 2 S px
110 -4.039679 4 O px 109 3.390854 4 O s
175 -3.350501 6 Cl s 141 2.709526 5 C pz
140 2.416011 5 C py 35 -2.317505 2 S s
Vector 85 Occ=0.000000D+00 E= 2.625976D-01
MO Center= -1.5D+00, -8.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.426611 5 C s 175 -10.264182 6 Cl s
212 -8.878434 7 Cl s 140 7.548032 5 C py
249 7.218593 8 Cl s 139 -7.112394 5 C px
51 -4.870139 2 S s 80 -3.963183 3 O s
267 3.323432 9 H s 83 2.986768 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.758237D-01
MO Center= -1.2D+00, -1.7D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.438634 5 C s 175 -9.509565 6 Cl s
212 -6.823823 7 Cl s 249 -4.840178 8 Cl s
140 4.754792 5 C py 14 -2.953534 1 O s
52 2.417285 2 S px 53 2.238792 2 S py
49 -2.170832 2 S py 35 2.099966 2 S s
Vector 87 Occ=0.000000D+00 E= 2.882446D-01
MO Center= -1.4D+00, -9.6D-01, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.917856 5 C s 249 -13.740890 8 Cl s
51 -9.680398 2 S s 212 -8.558975 7 Cl s
14 6.765973 1 O s 109 -4.612020 4 O s
139 3.982648 5 C px 141 3.847922 5 C pz
140 -3.485190 5 C py 250 3.453986 8 Cl px
Vector 88 Occ=0.000000D+00 E= 2.934172D-01
MO Center= -1.9D-01, -6.6D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.212757 5 C s 175 -12.087221 6 Cl s
249 -9.042908 8 Cl s 141 -7.315568 5 C pz
51 -6.341674 2 S s 177 2.779671 6 Cl py
109 -2.731450 4 O s 110 -2.642078 4 O px
250 2.630162 8 Cl px 80 2.550194 3 O s
Vector 89 Occ=0.000000D+00 E= 3.053820D-01
MO Center= 8.1D-03, -5.2D-01, 2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.499756 5 C s 212 -11.755817 7 Cl s
175 -7.491848 6 Cl s 249 -7.497781 8 Cl s
14 -6.185059 1 O s 109 -5.480820 4 O s
110 -3.512207 4 O px 141 2.868391 5 C pz
50 -2.457237 2 S pz 215 2.466881 7 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.135752D-01
MO Center= -1.2D+00, -6.0D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.260973 6 Cl s 249 -4.677357 8 Cl s
50 4.437976 2 S pz 51 4.408456 2 S s
80 -4.351578 3 O s 139 4.068093 5 C px
140 -3.247217 5 C py 141 3.171836 5 C pz
14 3.035212 1 O s 109 -2.978555 4 O s
Vector 91 Occ=0.000000D+00 E= 3.175148D-01
MO Center= -7.7D-01, -2.7D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.271519 5 C s 249 -10.520789 8 Cl s
175 -7.813168 6 Cl s 212 -5.042849 7 Cl s
51 -4.967284 2 S s 267 3.323621 9 H s
50 -3.252578 2 S pz 49 2.895190 2 S py
250 2.909075 8 Cl px 82 2.808585 3 O py
Vector 92 Occ=0.000000D+00 E= 3.340546D-01
MO Center= -9.7D-01, -4.2D-01, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.626227 3 O s 138 -11.642533 5 C s
212 5.816948 7 Cl s 175 5.378469 6 Cl s
139 3.712363 5 C px 267 -3.707669 9 H s
83 -3.196953 3 O pz 49 3.037680 2 S py
76 -2.687327 3 O s 51 -2.495341 2 S s
Vector 93 Occ=0.000000D+00 E= 3.396191D-01
MO Center= 5.4D-01, 2.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.535401 5 C s 51 -5.952317 2 S s
14 4.833600 1 O s 140 -3.455257 5 C py
249 -3.363897 8 Cl s 80 3.007095 3 O s
109 -2.806755 4 O s 233 -2.637071 8 Cl s
139 2.373061 5 C px 141 -2.312133 5 C pz
Vector 94 Occ=0.000000D+00 E= 3.451756D-01
MO Center= 2.1D-01, 4.1D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.216048 5 C s 175 -8.884060 6 Cl s
212 -6.310306 7 Cl s 139 -4.768487 5 C px
140 4.117235 5 C py 178 -3.284836 6 Cl pz
14 -2.816980 1 O s 141 2.655880 5 C pz
50 -2.629887 2 S pz 80 -2.626507 3 O s
Vector 95 Occ=0.000000D+00 E= 3.587417D-01
MO Center= -4.4D-01, 2.7D-01, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.078289 5 C s 212 -15.168229 7 Cl s
139 -9.969283 5 C px 175 -9.908072 6 Cl s
140 8.698280 5 C py 109 -7.134462 4 O s
249 6.944641 8 Cl s 51 4.587565 2 S s
134 -4.581867 5 C s 49 -4.392099 2 S py
Vector 96 Occ=0.000000D+00 E= 3.771255D-01
MO Center= 5.5D-01, -4.7D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.371780 5 C s 14 6.397578 1 O s
175 -5.660645 6 Cl s 109 -5.343981 4 O s
51 -4.954105 2 S s 249 -3.567468 8 Cl s
141 -3.373511 5 C pz 50 2.063724 2 S pz
233 2.070151 8 Cl s 111 -1.973362 4 O py
Vector 97 Occ=0.000000D+00 E= 3.865966D-01
MO Center= -8.7D-02, 6.0D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.501067 5 C s 134 10.608411 5 C s
212 -7.785618 7 Cl s 109 -5.436466 4 O s
175 -5.164041 6 Cl s 159 -3.804793 6 Cl s
249 -3.196409 8 Cl s 51 -3.116890 2 S s
130 -2.921675 5 C s 196 -2.157492 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.973847D-01
MO Center= -7.0D-01, -1.2D-01, -2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.031262 5 C s 175 -12.084773 6 Cl s
109 -8.002014 4 O s 212 -7.726691 7 Cl s
139 -7.058905 5 C px 134 4.815147 5 C s
140 4.488734 5 C py 267 -3.132165 9 H s
196 -2.372993 7 Cl s 233 -2.236329 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.040834D-01
MO Center= 6.3D-01, 3.8D-01, 7.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.127882 5 C s 175 -6.325762 6 Cl s
109 -5.314633 4 O s 134 4.944834 5 C s
80 -3.680903 3 O s 212 -3.546580 7 Cl s
14 2.962811 1 O s 141 -2.440674 5 C pz
140 2.140119 5 C py 139 -2.122049 5 C px
Vector 100 Occ=0.000000D+00 E= 4.106423D-01
MO Center= -1.7D-02, 3.7D-01, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.860156 5 C s 212 -7.308365 7 Cl s
80 -4.817207 3 O s 139 -4.790056 5 C px
141 3.132647 5 C pz 249 3.130833 8 Cl s
134 -2.512305 5 C s 175 -2.189435 6 Cl s
49 -2.064723 2 S py 140 1.786401 5 C py
Vector 101 Occ=0.000000D+00 E= 4.253444D-01
MO Center= 1.7D+00, 7.9D-02, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.462610 5 C s 212 -3.121059 7 Cl s
134 2.680900 5 C s 249 -2.382115 8 Cl s
14 2.282304 1 O s 109 -2.248906 4 O s
159 -1.939050 6 Cl s 137 -1.796854 5 C pz
80 -1.732912 3 O s 248 1.704667 8 Cl pz
Vector 102 Occ=0.000000D+00 E= 4.281451D-01
MO Center= 1.7D+00, 5.6D-02, -2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.916769 8 Cl s 138 -2.567058 5 C s
139 -2.174676 5 C px 51 1.799940 2 S s
196 1.578828 7 Cl s 247 1.563026 8 Cl py
105 -1.419456 4 O s 159 1.421429 6 Cl s
136 -1.295566 5 C py 233 1.258698 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.344749D-01
MO Center= 1.2D+00, 1.3D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.054749 5 C s 134 4.588932 5 C s
249 -4.194391 8 Cl s 139 2.709931 5 C px
212 -1.913799 7 Cl s 130 -1.338728 5 C s
267 1.307592 9 H s 35 -1.285895 2 S s
110 -1.218167 4 O px 246 1.009196 8 Cl px
Vector 104 Occ=0.000000D+00 E= 4.353900D-01
MO Center= 1.2D+00, 6.5D-01, 5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.518628 8 Cl s 138 -2.226196 5 C s
139 -1.577684 5 C px 134 -1.543951 5 C s
213 1.508506 7 Cl px 209 -1.426777 7 Cl px
35 1.124022 2 S s 252 -1.029299 8 Cl pz
80 -0.955825 3 O s 248 0.880092 8 Cl pz
Vector 105 Occ=0.000000D+00 E= 4.360489D-01
MO Center= 7.3D-01, 5.6D-01, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.739821 8 Cl s 138 -2.875268 5 C s
233 -2.528242 8 Cl s 139 -1.984239 5 C px
110 -1.733476 4 O px 51 -1.621373 2 S s
141 1.449836 5 C pz 250 -1.394278 8 Cl px
175 1.275358 6 Cl s 135 1.149748 5 C px
Vector 106 Occ=0.000000D+00 E= 4.462905D-01
MO Center= 4.4D-01, 8.4D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.404759 2 S s 138 -3.339055 5 C s
14 -2.482881 1 O s 134 -2.365148 5 C s
249 2.356593 8 Cl s 212 2.322283 7 Cl s
51 1.600520 2 S s 196 -1.420758 7 Cl s
175 -1.409044 6 Cl s 210 -1.389736 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.670940D-01
MO Center= -5.0D-03, 5.8D-01, -8.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.762268 8 Cl s 14 6.707167 1 O s
138 6.607302 5 C s 139 4.866840 5 C px
134 4.732099 5 C s 35 -3.805093 2 S s
109 -3.520656 4 O s 50 2.410921 2 S pz
48 2.232943 2 S px 51 -1.940889 2 S s
Vector 108 Occ=0.000000D+00 E= 4.707735D-01
MO Center= 6.2D-01, 1.9D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.223633 8 Cl s 139 -5.901403 5 C px
80 -5.649759 3 O s 138 -3.298529 5 C s
35 2.848930 2 S s 212 -2.683411 7 Cl s
49 -2.588075 2 S py 267 2.398845 9 H s
134 -2.040244 5 C s 14 -1.799554 1 O s
Vector 109 Occ=0.000000D+00 E= 4.741656D-01
MO Center= 2.0D-01, 6.8D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.476118 5 C s 159 -3.759225 6 Cl s
140 2.941804 5 C py 196 -2.590651 7 Cl s
35 2.521039 2 S s 14 -1.890430 1 O s
175 -1.583722 6 Cl s 249 -1.493098 8 Cl s
158 1.440024 6 Cl s 212 -1.406904 7 Cl s
Vector 110 Occ=0.000000D+00 E= 4.782106D-01
MO Center= 1.2D+00, 2.1D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.385487 8 Cl s 175 -5.462252 6 Cl s
212 -4.258333 7 Cl s 140 4.103277 5 C py
14 -3.651762 1 O s 51 3.230605 2 S s
139 -2.815811 5 C px 233 -2.018401 8 Cl s
267 -1.933994 9 H s 50 -1.586158 2 S pz
Vector 111 Occ=0.000000D+00 E= 4.923161D-01
MO Center= 6.2D-01, 1.6D-01, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.851999 5 C s 212 -10.547783 7 Cl s
140 5.858212 5 C py 175 -5.387075 6 Cl s
80 -5.010428 3 O s 233 -3.233935 8 Cl s
249 2.775597 8 Cl s 51 2.393850 2 S s
134 -2.383554 5 C s 215 2.135637 7 Cl pz
Vector 112 Occ=0.000000D+00 E= 4.994356D-01
MO Center= 4.1D-01, -1.5D-01, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.249321 5 C s 109 -3.886517 4 O s
212 -3.674293 7 Cl s 14 3.170367 1 O s
35 2.868903 2 S s 80 -2.777655 3 O s
50 2.625337 2 S pz 159 -2.293447 6 Cl s
175 2.091013 6 Cl s 267 -1.657184 9 H s
Vector 113 Occ=0.000000D+00 E= 5.188334D-01
MO Center= -4.5D-01, 3.4D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.258754 5 C s 51 -10.969217 2 S s
212 -10.517199 7 Cl s 175 -10.240403 6 Cl s
139 -8.636936 5 C px 140 6.618896 5 C py
35 -6.471381 2 S s 109 -5.274281 4 O s
14 4.511830 1 O s 159 -3.978885 6 Cl s
center of mass
--------------
x = -0.06819829 y = 0.04469833 z = -0.05001606
moments of inertia (a.u.)
------------------
1381.270458919578 -422.587332293119 51.227796028831
-422.587332293119 2576.448256266685 70.611489453101
51.227796028831 70.611489453101 2547.059263923202
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.420895 5.824186 5.824186 -12.069266
1 0 1 0 -0.454284 -0.435940 -0.435940 0.417596
1 0 0 1 0.430209 2.171665 2.171665 -3.913121
2 2 0 0 -53.900800 -493.608962 -493.608962 933.317124
2 1 1 0 0.949241 -109.484051 -109.484051 219.917342
2 1 0 1 -2.507890 12.744224 12.744224 -27.996339
2 0 2 0 -50.248667 -196.328364 -196.328364 342.408060
2 0 1 1 -1.262988 18.830833 18.830833 -38.924654
2 0 0 2 -56.780003 -201.669277 -201.669277 346.558550
Line search:
step= 1.00 grad=-5.9D-05 hess= 8.2D-06 energy= -2043.315921 mode=downhill
new step= 3.60 predicted energy= -2043.315977
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.44526646 -0.82348969 -1.16736566
2 S 16.0000 -1.91573083 -0.36575919 0.09570780
3 O 8.0000 -2.21307110 -1.48862566 1.22194187
4 O 8.0000 -0.16989310 -0.80803655 -0.00744390
5 C 6.0000 0.74898124 0.17169339 -0.06735011
6 Cl 17.0000 0.40174387 1.35931741 -1.41198850
7 Cl 17.0000 0.82679669 1.12925786 1.48994160
8 Cl 17.0000 2.34042724 -0.59160417 -0.35716447
9 H 1.0000 -2.13302164 -2.37707870 0.84065413
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.3699495806
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-11.7998649020 0.1667267153 -4.5384727762
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 192.7
Time prior to 1st pass: 192.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3131056312 -2.83D+03 8.23D-04 1.40D-02 193.7
d= 0,ls=0.0,diis 2 -2043.3158869767 -2.78D-03 2.42D-04 7.66D-04 194.7
d= 0,ls=0.0,diis 3 -2043.3156711490 2.16D-04 1.42D-04 3.24D-03 195.8
d= 0,ls=0.0,diis 4 -2043.3159739651 -3.03D-04 3.98D-05 7.29D-05 196.8
d= 0,ls=0.0,diis 5 -2043.3159797479 -5.78D-06 1.07D-05 1.35D-05 197.8
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3159808938 -1.15D-06 3.67D-06 1.14D-06 198.8
d= 0,ls=0.0,diis 7 -2043.3159809915 -9.78D-08 4.02D-06 2.25D-07 199.8
Total DFT energy = -2043.315980991528
One electron energy = -4376.658226156258
Coulomb energy = 1692.990363235486
Exchange-Corr. energy = -142.018067651332
Nuclear repulsion energy = 782.369949580576
Numeric. integr. density = 97.999997632460
Total iterative time = 7.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093306D+00
MO Center= -1.9D+00, -3.6D-01, 9.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.617190 2 S py 41 0.343986 2 S pz
37 0.330568 2 S py 38 0.184306 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174166D+00
MO Center= -1.7D+00, -9.3D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331214 2 S s 72 0.299895 3 O s
6 0.259125 1 O s 101 0.220931 4 O s
76 0.185262 3 O s 33 -0.183964 2 S s
10 0.165327 1 O s
Vector 26 Occ=2.000000D+00 E=-1.112233D+00
MO Center= -4.5D-01, -6.6D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426662 4 O s 105 0.275699 4 O s
130 0.229675 5 C s 72 -0.222123 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079223D+00
MO Center= -2.2D+00, -1.1D+00, -3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390743 1 O s 72 -0.370025 3 O s
76 -0.224440 3 O s 10 0.220087 1 O s
Vector 28 Occ=2.000000D+00 E=-9.189901D-01
MO Center= 9.8D-01, 2.8D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.361945 8 Cl s 158 0.303524 6 Cl s
195 0.293941 7 Cl s 130 0.267467 5 C s
231 -0.204729 8 Cl s 101 -0.201160 4 O s
157 -0.169858 6 Cl s 194 -0.164801 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.532844D-01
MO Center= 1.4D+00, 2.1D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.537244 8 Cl s 158 -0.382639 6 Cl s
231 -0.295480 8 Cl s 195 -0.254828 7 Cl s
157 0.212677 6 Cl s 233 0.188705 8 Cl s
230 -0.163105 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.459815D-01
MO Center= 6.7D-01, 1.1D+00, 2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.540893 7 Cl s 158 -0.453474 6 Cl s
194 -0.301011 7 Cl s 157 0.252450 6 Cl s
196 0.209289 7 Cl s 159 -0.176527 6 Cl s
193 -0.166393 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.533944D-01
MO Center= -1.4D+00, -8.4D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480334 2 S s 33 -0.232513 2 S s
6 -0.218401 1 O s 232 0.166283 8 Cl s
10 -0.165101 1 O s 74 0.165805 3 O py
35 0.153188 2 S s
Vector 32 Occ=2.000000D+00 E=-6.576117D-01
MO Center= -5.5D-01, -5.9D-01, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.317989 5 C s 232 -0.199464 8 Cl s
74 0.179276 3 O py 102 0.165279 4 O px
195 -0.158918 7 Cl s 45 -0.157568 2 S px
Vector 33 Occ=2.000000D+00 E=-5.864486D-01
MO Center= -5.6D-01, -1.3D-01, 7.1D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.264080 5 C s 138 -0.217365 5 C s
158 -0.194974 6 Cl s 34 0.178254 2 S s
74 -0.174448 3 O py 195 -0.150510 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.496826D-01
MO Center= -9.1D-01, -3.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.264958 5 C s 10 -0.220420 1 O s
34 0.203566 2 S s 46 0.173450 2 S py
6 -0.162715 1 O s 35 0.150216 2 S s
130 -0.150749 5 C s
Vector 35 Occ=2.000000D+00 E=-5.358513D-01
MO Center= -8.1D-01, -6.9D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.221838 5 C s 10 -0.190406 1 O s
46 -0.169740 2 S py 9 0.159887 1 O pz
75 -0.157112 3 O pz 243 -0.153857 8 Cl px
6 -0.151395 1 O s
Vector 36 Occ=2.000000D+00 E=-5.171961D-01
MO Center= 3.3D-01, 2.9D-01, 3.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.239768 5 C pz 104 0.197882 4 O pz
170 0.176949 6 Cl py 108 0.175210 4 O pz
207 -0.156004 7 Cl py 129 0.151106 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.010189D-01
MO Center= -6.9D-01, -7.0D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.218553 3 O pz 46 0.208947 2 S py
243 -0.181945 8 Cl px 79 0.170000 3 O pz
131 0.167392 5 C px 76 0.153319 3 O s
Vector 38 Occ=2.000000D+00 E=-4.556365D-01
MO Center= -8.5D-01, -5.7D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.193986 4 O s 73 0.180708 3 O px
45 0.164928 2 S px 77 0.160512 3 O px
243 -0.154015 8 Cl px 208 0.152902 7 Cl pz
9 -0.150615 1 O pz
Vector 39 Occ=2.000000D+00 E=-4.428882D-01
MO Center= -1.9D+00, -6.0D-01, -3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.268320 1 O px 11 0.225980 1 O px
3 0.182389 1 O px 46 -0.179209 2 S py
47 -0.154851 2 S pz
Vector 40 Occ=2.000000D+00 E=-4.166250D-01
MO Center= -1.3D+00, -9.3D-01, 4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.315064 3 O px 77 0.294697 3 O px
69 0.216515 3 O px 138 0.193576 5 C s
Vector 41 Occ=2.000000D+00 E=-3.932992D-01
MO Center= -4.5D-01, -3.1D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.175749 6 Cl px 104 0.165486 4 O pz
108 0.157541 4 O pz 9 0.155538 1 O pz
208 0.154634 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.719878D-01
MO Center= 6.9D-01, -5.0D-03, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.320450 7 Cl px 243 0.204041 8 Cl px
197 -0.201133 7 Cl px 209 0.197803 7 Cl px
244 0.194573 8 Cl py 245 0.172292 8 Cl pz
203 0.151339 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.647194D-01
MO Center= -3.4D-01, -2.8D-01, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.248562 6 Cl px 245 -0.225499 8 Cl pz
138 -0.170010 5 C s 8 0.165957 1 O py
12 0.159023 1 O py 7 0.154978 1 O px
160 -0.155476 6 Cl px 172 0.151482 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.609864D-01
MO Center= 5.6D-01, 1.0D+00, -4.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.347664 6 Cl py 207 0.340480 7 Cl py
161 -0.216769 6 Cl py 198 -0.212050 7 Cl py
173 0.208524 6 Cl py 210 0.207326 7 Cl py
167 0.163350 6 Cl py 204 0.159692 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.477703D-01
MO Center= 3.1D-01, -3.3D-02, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.249858 6 Cl pz 245 0.249348 8 Cl pz
104 0.238758 4 O pz 108 0.236220 4 O pz
208 0.229628 7 Cl pz 248 0.167402 8 Cl pz
100 0.164823 4 O pz 175 0.159937 6 Cl s
162 -0.158616 6 Cl pz 236 -0.154346 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.340801D-01
MO Center= 5.5D-02, 2.8D-01, -3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.329590 6 Cl px 244 -0.251651 8 Cl py
172 0.224219 6 Cl px 206 0.208131 7 Cl px
160 -0.203295 6 Cl px 35 0.171854 2 S s
247 -0.164719 8 Cl py 34 0.163352 2 S s
8 -0.161451 1 O py 12 -0.157964 1 O py
Vector 47 Occ=2.000000D+00 E=-3.286510D-01
MO Center= 4.4D-01, -3.6D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.332394 8 Cl py 247 0.222357 8 Cl py
35 0.208056 2 S s 243 0.208553 8 Cl px
235 -0.203725 8 Cl py 206 -0.174226 7 Cl px
8 -0.165159 1 O py 12 -0.162948 1 O py
241 0.155014 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.243751D-01
MO Center= 5.4D-01, 6.0D-01, 6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.279874 7 Cl px 169 -0.246202 6 Cl px
245 -0.218595 8 Cl pz 209 0.195943 7 Cl px
170 -0.185412 6 Cl py 207 0.184700 7 Cl py
197 -0.172772 7 Cl px 172 -0.170254 6 Cl px
108 0.168558 4 O pz 104 0.158409 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.172733D-01
MO Center= 1.0D+00, 7.8D-01, 3.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.300063 8 Cl pz 207 0.278939 7 Cl py
171 -0.252122 6 Cl pz 170 -0.234035 6 Cl py
248 0.206911 8 Cl pz 206 -0.202128 7 Cl px
210 0.189827 7 Cl py 236 -0.182519 8 Cl pz
174 -0.175988 6 Cl pz 198 -0.170771 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.437127D-02
MO Center= -1.4D+00, -1.8D-01, -1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.431958 5 C s 48 -0.743322 2 S px
175 -0.641278 6 Cl s 212 -0.563962 7 Cl s
45 -0.500026 2 S px 80 -0.443919 3 O s
109 0.392365 4 O s 140 0.331057 5 C py
42 -0.241797 2 S px 249 -0.242159 8 Cl s
Vector 51 Occ=0.000000D+00 E=-6.741620D-02
MO Center= 1.0D+00, 3.4D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.986773 5 C s 249 -1.531503 8 Cl s
175 -1.316709 6 Cl s 212 -1.309866 7 Cl s
134 0.752537 5 C s 139 0.593673 5 C px
130 0.471020 5 C s 140 0.468965 5 C py
250 0.440364 8 Cl px 215 0.426195 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.870476D-02
MO Center= -1.3D+00, -7.9D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.122271 7 Cl s 138 -0.823729 5 C s
50 0.755035 2 S pz 14 0.724858 1 O s
80 -0.718846 3 O s 249 -0.694628 8 Cl s
268 0.644599 9 H s 141 -0.517508 5 C pz
51 -0.511402 2 S s 140 -0.513201 5 C py
Vector 53 Occ=0.000000D+00 E=-2.026420D-02
MO Center= -3.4D-01, -1.7D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.226457 6 Cl s 268 0.601948 9 H s
141 0.585954 5 C pz 249 -0.584250 8 Cl s
139 0.494713 5 C px 140 -0.460367 5 C py
137 0.411288 5 C pz 177 -0.390796 6 Cl py
178 0.366271 6 Cl pz 267 0.366267 9 H s
Vector 54 Occ=0.000000D+00 E=-1.511321D-02
MO Center= -1.1D-01, -9.3D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.343976 8 Cl s 138 1.251568 5 C s
175 -1.178109 6 Cl s 139 -0.948292 5 C px
212 -0.880551 7 Cl s 268 0.850019 9 H s
140 0.753307 5 C py 109 -0.748661 4 O s
250 -0.462391 8 Cl px 178 -0.434762 6 Cl pz
Vector 55 Occ=0.000000D+00 E= 1.088687D-03
MO Center= -9.3D-01, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.754579 8 Cl s 212 -1.588134 7 Cl s
139 -1.017666 5 C px 14 0.971231 1 O s
50 0.904090 2 S pz 141 0.895415 5 C pz
140 0.840337 5 C py 80 -0.735040 3 O s
250 -0.635597 8 Cl px 268 -0.627421 9 H s
Vector 56 Occ=0.000000D+00 E= 1.535662D-02
MO Center= 1.7D-01, 8.2D-01, 9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.089785 8 Cl s 139 -2.332122 5 C px
51 -1.944185 2 S s 138 -1.655373 5 C s
140 1.420856 5 C py 250 -1.101415 8 Cl px
175 -1.076155 6 Cl s 134 0.964571 5 C s
53 -0.578586 2 S py 54 -0.512613 2 S pz
Vector 57 Occ=0.000000D+00 E= 2.932982D-02
MO Center= -1.2D+00, -5.3D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.367251 5 C s 139 -2.061693 5 C px
249 1.898014 8 Cl s 175 -1.777123 6 Cl s
52 -1.480215 2 S px 35 1.364516 2 S s
212 -1.165103 7 Cl s 140 0.962139 5 C py
109 -0.942736 4 O s 250 -0.878733 8 Cl px
Vector 58 Occ=0.000000D+00 E= 3.203925D-02
MO Center= -4.6D-01, -1.6D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.056465 2 S s 138 1.045332 5 C s
268 -0.803873 9 H s 14 -0.740997 1 O s
35 0.710266 2 S s 139 -0.685575 5 C px
54 -0.554742 2 S pz 49 -0.549323 2 S py
178 -0.533898 6 Cl pz 109 -0.509514 4 O s
Vector 59 Occ=0.000000D+00 E= 4.985553D-02
MO Center= 5.6D-01, 2.2D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.990129 7 Cl s 138 -1.766884 5 C s
175 -1.638180 6 Cl s 215 -1.077772 7 Cl pz
141 -1.047881 5 C pz 178 -0.973369 6 Cl pz
51 0.809178 2 S s 177 0.790960 6 Cl py
54 -0.714992 2 S pz 267 0.657485 9 H s
Vector 60 Occ=0.000000D+00 E= 5.738387D-02
MO Center= 6.5D-02, 4.3D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.088876 7 Cl s 249 -1.753604 8 Cl s
52 -1.222439 2 S px 139 1.055564 5 C px
141 -1.032782 5 C pz 214 -0.970847 7 Cl py
215 -0.948139 7 Cl pz 48 0.936359 2 S px
250 0.938425 8 Cl px 51 0.807458 2 S s
Vector 61 Occ=0.000000D+00 E= 6.523636D-02
MO Center= 5.9D-01, -3.1D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.375165 5 C s 51 -5.383524 2 S s
139 -3.998016 5 C px 175 -2.473433 6 Cl s
52 -2.005203 2 S px 212 -1.808351 7 Cl s
14 1.561107 1 O s 249 1.506467 8 Cl s
268 0.989459 9 H s 251 0.808824 8 Cl py
Vector 62 Occ=0.000000D+00 E= 7.046990D-02
MO Center= -1.0D+00, -8.6D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.138057 2 S s 138 -2.568787 5 C s
53 -1.957745 2 S py 268 -1.692720 9 H s
249 1.507620 8 Cl s 14 -1.091573 1 O s
80 -1.080945 3 O s 140 1.038087 5 C py
54 -0.871129 2 S pz 110 0.833757 4 O px
Vector 63 Occ=0.000000D+00 E= 7.870841D-02
MO Center= -3.8D-01, 5.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.160510 5 C s 140 3.673109 5 C py
212 -2.768056 7 Cl s 175 -2.446256 6 Cl s
53 -1.642262 2 S py 134 -1.639391 5 C s
178 -1.464065 6 Cl pz 51 1.413925 2 S s
215 1.394623 7 Cl pz 267 -0.799819 9 H s
Vector 64 Occ=0.000000D+00 E= 8.385766D-02
MO Center= -1.1D+00, -3.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.959112 5 C s 51 -5.188272 2 S s
175 -2.493839 6 Cl s 268 2.230367 9 H s
212 -2.113653 7 Cl s 140 1.881674 5 C py
53 1.740999 2 S py 54 -1.630625 2 S pz
14 1.574676 1 O s 50 1.374421 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.248351D-02
MO Center= -6.6D-02, -1.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.059928 5 C s 51 -3.989948 2 S s
52 -2.046418 2 S px 175 -1.871797 6 Cl s
249 -1.730986 8 Cl s 80 1.461547 3 O s
267 -1.276221 9 H s 251 -1.100647 8 Cl py
14 1.072857 1 O s 141 -0.867669 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.875447D-02
MO Center= 6.1D-01, -1.2D-02, 2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.093767 7 Cl s 138 2.003849 5 C s
175 1.915137 6 Cl s 141 1.889995 5 C pz
249 -1.850765 8 Cl s 51 1.527557 2 S s
139 1.506521 5 C px 268 -1.327846 9 H s
53 -1.096541 2 S py 177 0.607486 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.081037D-01
MO Center= 9.6D-01, 4.0D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.007045 8 Cl s 139 9.675135 5 C px
138 9.185140 5 C s 51 6.990236 2 S s
175 -4.266056 6 Cl s 212 -2.866072 7 Cl s
140 2.562354 5 C py 52 2.331582 2 S px
141 -2.254820 5 C pz 250 2.081490 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.087671D-01
MO Center= 4.4D-01, 9.7D-02, 1.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.338591 5 C pz 212 -6.330922 7 Cl s
138 5.255294 5 C s 175 3.693515 6 Cl s
249 -2.820592 8 Cl s 139 2.445869 5 C px
54 -2.047836 2 S pz 252 -1.913785 8 Cl pz
215 1.752649 7 Cl pz 214 1.223501 7 Cl py
Vector 69 Occ=0.000000D+00 E= 1.129965D-01
MO Center= 1.1D+00, 2.0D-01, 3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.475721 5 C s 175 -8.112277 6 Cl s
212 -6.039878 7 Cl s 140 4.297074 5 C py
215 2.469685 7 Cl pz 178 -2.390497 6 Cl pz
177 1.743503 6 Cl py 51 -1.727581 2 S s
249 -1.658334 8 Cl s 139 -1.531518 5 C px
Vector 70 Occ=0.000000D+00 E= 1.209929D-01
MO Center= 9.4D-01, 8.9D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.697994 5 C s 212 -7.747203 7 Cl s
175 -4.114469 6 Cl s 140 3.666366 5 C py
249 -2.388557 8 Cl s 141 2.178458 5 C pz
51 2.142230 2 S s 213 2.050110 7 Cl px
215 2.023051 7 Cl pz 252 -1.820444 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.235484D-01
MO Center= 4.6D-01, 1.1D+00, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.631195 5 C s 212 -9.120596 7 Cl s
141 5.723468 5 C pz 214 2.859308 7 Cl py
140 2.300405 5 C py 178 -1.786721 6 Cl pz
177 -1.775845 6 Cl py 249 -1.469600 8 Cl s
215 1.135105 7 Cl pz 51 1.094742 2 S s
Vector 72 Occ=0.000000D+00 E= 1.277236D-01
MO Center= 1.5D-01, 7.0D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.749755 5 C s 175 -10.354970 6 Cl s
140 4.623374 5 C py 141 -3.697785 5 C pz
212 -3.454782 7 Cl s 51 2.245923 2 S s
177 2.103068 6 Cl py 178 -1.972541 6 Cl pz
215 1.822442 7 Cl pz 176 1.809849 6 Cl px
Vector 73 Occ=0.000000D+00 E= 1.339183D-01
MO Center= 3.0D-01, -3.8D-01, -8.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.880311 5 C s 249 -11.109586 8 Cl s
175 -7.491481 6 Cl s 212 -7.244401 7 Cl s
139 3.495460 5 C px 250 3.094648 8 Cl px
109 -2.421689 4 O s 51 2.151297 2 S s
178 -1.990570 6 Cl pz 177 1.731128 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.452411D-01
MO Center= 5.4D-01, 2.7D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.260889 5 C s 249 -6.705868 8 Cl s
139 4.908700 5 C px 51 -3.523946 2 S s
140 -3.476050 5 C py 212 -2.597482 7 Cl s
175 -2.287707 6 Cl s 141 -1.985955 5 C pz
14 1.818724 1 O s 52 -1.613228 2 S px
Vector 75 Occ=0.000000D+00 E= 1.581697D-01
MO Center= 3.5D-01, 1.0D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.802786 5 C s 249 -10.637808 8 Cl s
250 3.274255 8 Cl px 212 -2.983611 7 Cl s
175 2.813473 6 Cl s 140 -2.557159 5 C py
139 2.506633 5 C px 159 -2.213662 6 Cl s
178 1.846854 6 Cl pz 233 1.643415 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.751490D-01
MO Center= -8.5D-02, 2.9D-03, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 15.392369 8 Cl s 212 -11.433641 7 Cl s
139 -6.955037 5 C px 138 -6.813322 5 C s
141 5.543985 5 C pz 140 5.280142 5 C py
51 5.079466 2 S s 250 -4.086701 8 Cl px
215 3.176632 7 Cl pz 196 2.650548 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.859775D-01
MO Center= -1.3D+00, -5.6D-01, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.253967 5 C s 212 -10.924017 7 Cl s
249 -10.235448 8 Cl s 139 5.222275 5 C px
175 -5.068394 6 Cl s 140 4.701493 5 C py
35 -4.300576 2 S s 51 -3.257182 2 S s
14 3.072055 1 O s 215 2.791945 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.924189D-01
MO Center= -8.9D-01, -2.8D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 39.080687 5 C s 175 -22.656437 6 Cl s
212 -11.071423 7 Cl s 140 9.261958 5 C py
139 -8.850546 5 C px 51 -5.140178 2 S s
178 -4.987745 6 Cl pz 109 -4.771800 4 O s
177 3.796635 6 Cl py 215 2.708768 7 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.012379D-01
MO Center= -1.6D-01, 9.6D-03, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.237737 5 C s 139 -11.443481 5 C px
212 -9.064526 7 Cl s 249 6.841844 8 Cl s
109 -5.706400 4 O s 51 -3.637409 2 S s
141 3.355125 5 C pz 175 -3.083873 6 Cl s
140 2.720248 5 C py 213 2.229613 7 Cl px
Vector 80 Occ=0.000000D+00 E= 2.250466D-01
MO Center= -1.6D+00, -9.0D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.934389 5 C s 140 7.833647 5 C py
175 -7.457043 6 Cl s 212 -7.275698 7 Cl s
249 5.421163 8 Cl s 139 -4.926663 5 C px
51 -4.858819 2 S s 35 2.788714 2 S s
109 -2.733430 4 O s 52 -2.710696 2 S px
Vector 81 Occ=0.000000D+00 E= 2.280993D-01
MO Center= -1.6D+00, -4.9D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.515071 5 C s 212 -9.443654 7 Cl s
175 -9.063576 6 Cl s 249 -8.415920 8 Cl s
140 4.746205 5 C py 109 -4.349564 4 O s
35 4.058686 2 S s 215 2.331176 7 Cl pz
111 -2.218141 4 O py 139 2.203323 5 C px
Vector 82 Occ=0.000000D+00 E= 2.347723D-01
MO Center= -1.3D+00, -5.8D-01, 4.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.330997 5 C s 212 -13.342981 7 Cl s
175 -10.870679 6 Cl s 140 6.755005 5 C py
134 -5.031163 5 C s 215 2.987909 7 Cl pz
139 -2.906946 5 C px 178 -2.434881 6 Cl pz
111 2.265563 4 O py 51 -2.083807 2 S s
Vector 83 Occ=0.000000D+00 E= 2.408147D-01
MO Center= -1.5D+00, -7.1D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.164231 8 Cl s 139 -9.839389 5 C px
51 -5.330937 2 S s 175 -2.480732 6 Cl s
141 2.348716 5 C pz 267 2.352061 9 H s
80 -2.223839 3 O s 138 -2.209345 5 C s
140 2.141742 5 C py 250 -2.059824 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.570846D-01
MO Center= -2.3D+00, -3.4D-02, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.021346 5 C s 212 -8.828069 7 Cl s
51 -6.735288 2 S s 48 -4.633041 2 S px
175 -4.391242 6 Cl s 110 -4.160824 4 O px
249 -3.372276 8 Cl s 109 3.141162 4 O s
140 2.518268 5 C py 141 2.368573 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.629754D-01
MO Center= -1.5D+00, -8.6D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.539142 5 C s 175 -9.179687 6 Cl s
249 8.763101 8 Cl s 139 -8.293886 5 C px
212 -8.011059 7 Cl s 140 7.006930 5 C py
51 -5.623469 2 S s 80 -3.654665 3 O s
267 3.391127 9 H s 83 2.845784 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.770478D-01
MO Center= -1.1D+00, -2.1D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.071891 5 C s 175 -8.126716 6 Cl s
212 -6.013213 7 Cl s 140 4.474701 5 C py
249 -3.700103 8 Cl s 49 -2.376975 2 S py
80 -2.356224 3 O s 53 2.334152 2 S py
52 2.277660 2 S px 35 2.206070 2 S s
Vector 87 Occ=0.000000D+00 E= 2.884011D-01
MO Center= -1.3D+00, -9.4D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.272553 5 C s 249 -14.934677 8 Cl s
51 -10.544357 2 S s 212 -8.229971 7 Cl s
14 6.538383 1 O s 109 -4.911849 4 O s
139 4.006071 5 C px 250 3.797487 8 Cl px
140 -3.700690 5 C py 53 3.314987 2 S py
Vector 88 Occ=0.000000D+00 E= 2.922584D-01
MO Center= -3.3D-01, -7.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.002043 5 C s 175 -11.660623 6 Cl s
141 -8.100817 5 C pz 249 -7.197638 8 Cl s
51 -5.421968 2 S s 80 3.077930 3 O s
14 -2.806283 1 O s 177 2.728319 6 Cl py
50 -2.703835 2 S pz 112 2.703860 4 O pz
Vector 89 Occ=0.000000D+00 E= 3.069330D-01
MO Center= -2.9D-01, -6.7D-01, -2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.777184 5 C s 212 -11.112349 7 Cl s
175 -6.608436 6 Cl s 14 -5.706429 1 O s
249 -5.668937 8 Cl s 109 -5.537955 4 O s
110 -3.457837 4 O px 51 3.124823 2 S s
141 3.004577 5 C pz 215 2.369731 7 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.142192D-01
MO Center= -1.2D+00, -7.3D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.208329 8 Cl s 138 -6.458335 5 C s
139 -4.280352 5 C px 14 -3.629545 1 O s
140 3.404384 5 C py 109 3.179220 4 O s
50 -2.982159 2 S pz 48 -2.853412 2 S px
80 2.733748 3 O s 110 -2.512463 4 O px
Vector 91 Occ=0.000000D+00 E= 3.170577D-01
MO Center= -6.1D-01, 1.1D-01, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.226199 5 C s 175 -10.476360 6 Cl s
249 -8.439389 8 Cl s 212 -6.466746 7 Cl s
51 -5.572701 2 S s 50 -5.521176 2 S pz
80 3.410599 3 O s 82 3.208047 3 O py
14 -3.167176 1 O s 267 2.783153 9 H s
Vector 92 Occ=0.000000D+00 E= 3.351681D-01
MO Center= -8.9D-01, -3.6D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -13.023164 5 C s 80 12.299120 3 O s
175 5.750730 6 Cl s 212 5.472162 7 Cl s
267 -3.645253 9 H s 83 -3.163500 3 O pz
139 3.092629 5 C px 14 -3.057080 1 O s
49 2.766192 2 S py 76 -2.603289 3 O s
Vector 93 Occ=0.000000D+00 E= 3.392122D-01
MO Center= 4.9D-01, 1.7D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -5.974228 5 C s 51 5.859793 2 S s
14 -4.448030 1 O s 80 -4.264085 3 O s
140 3.437443 5 C py 249 3.131890 8 Cl s
109 2.668660 4 O s 139 -2.604156 5 C px
233 2.604969 8 Cl s 141 1.931611 5 C pz
Vector 94 Occ=0.000000D+00 E= 3.466323D-01
MO Center= 1.1D-01, 4.0D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.284216 5 C s 175 -9.382613 6 Cl s
212 -6.493244 7 Cl s 139 -4.808635 5 C px
140 4.213097 5 C py 178 -3.317974 6 Cl pz
14 -3.268073 1 O s 50 -3.068575 2 S pz
80 -2.883267 3 O s 141 2.589202 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.574431D-01
MO Center= -3.5D-01, 2.5D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.996891 5 C s 212 -15.282577 7 Cl s
175 -10.675818 6 Cl s 139 -9.966391 5 C px
140 8.668335 5 C py 109 -7.955498 4 O s
249 6.197001 8 Cl s 134 -4.440397 5 C s
49 -4.191208 2 S py 51 4.187591 2 S s
Vector 96 Occ=0.000000D+00 E= 3.771178D-01
MO Center= 4.9D-01, -5.1D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.296671 5 C s 14 6.349957 1 O s
51 -5.513862 2 S s 175 -4.625086 6 Cl s
109 -4.535308 4 O s 249 -4.270301 8 Cl s
141 -3.709947 5 C pz 233 2.078114 8 Cl s
111 -1.951676 4 O py 52 -1.894341 2 S px
Vector 97 Occ=0.000000D+00 E= 3.868994D-01
MO Center= -8.6D-03, 6.5D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.508376 5 C s 134 10.930294 5 C s
212 -8.391215 7 Cl s 109 -5.874937 4 O s
175 -5.645992 6 Cl s 159 -3.799753 6 Cl s
130 -3.008241 5 C s 249 -2.982258 8 Cl s
51 -2.789899 2 S s 139 -2.416021 5 C px
Vector 98 Occ=0.000000D+00 E= 3.974622D-01
MO Center= -6.9D-01, -5.0D-02, -3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.137596 5 C s 175 -11.441070 6 Cl s
109 -7.435821 4 O s 212 -6.867002 7 Cl s
139 -6.755038 5 C px 134 4.305336 5 C s
140 4.182646 5 C py 267 -3.099811 9 H s
80 2.668251 3 O s 196 -2.100234 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.028676D-01
MO Center= 5.6D-01, 2.3D-01, 3.2D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.380709 5 C s 175 -6.237779 6 Cl s
109 -4.985361 4 O s 134 4.838014 5 C s
141 -3.331515 5 C pz 14 2.920052 1 O s
80 -2.645104 3 O s 196 -2.161079 7 Cl s
249 -2.125184 8 Cl s 212 -1.898693 7 Cl s
Vector 100 Occ=0.000000D+00 E= 4.099591D-01
MO Center= -3.4D-02, 3.7D-01, 6.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.073302 5 C s 212 -7.282797 7 Cl s
139 -4.713659 5 C px 80 -4.671702 3 O s
175 -2.925559 6 Cl s 141 2.637928 5 C pz
249 2.610102 8 Cl s 134 -2.001339 5 C s
49 -1.959124 2 S py 140 1.787332 5 C py
Vector 101 Occ=0.000000D+00 E= 4.250922D-01
MO Center= 1.8D+00, 3.5D-03, -2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.481674 5 C s 212 -2.844790 7 Cl s
134 2.193787 5 C s 14 2.109808 1 O s
249 -1.973638 8 Cl s 109 -1.936260 4 O s
137 -1.799142 5 C pz 248 1.802161 8 Cl pz
159 -1.735659 6 Cl s 80 -1.658823 3 O s
Vector 102 Occ=0.000000D+00 E= 4.276519D-01
MO Center= 1.7D+00, 3.6D-02, -2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.055517 5 C s 249 -2.811196 8 Cl s
139 2.009774 5 C px 51 -1.934488 2 S s
159 -1.659301 6 Cl s 247 -1.612644 8 Cl py
196 -1.500519 7 Cl s 105 1.454336 4 O s
14 1.397284 1 O s 233 -1.397164 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.338701D-01
MO Center= 1.1D+00, 1.5D-01, -2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.684722 5 C s 134 4.871006 5 C s
249 -4.636965 8 Cl s 139 2.942198 5 C px
212 -2.098786 7 Cl s 35 -1.468629 2 S s
130 -1.423631 5 C s 267 1.384419 9 H s
110 -1.164169 4 O px 175 -1.022581 6 Cl s
Vector 104 Occ=0.000000D+00 E= 4.355096D-01
MO Center= 1.2D+00, 6.8D-01, 6.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.253281 8 Cl s 138 -1.962701 5 C s
213 1.568691 7 Cl px 209 -1.474432 7 Cl px
139 -1.446186 5 C px 80 -1.145589 3 O s
134 -1.125616 5 C s 252 -1.010291 8 Cl pz
35 0.940007 2 S s 250 -0.821714 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.365676D-01
MO Center= 6.8D-01, 6.4D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.151126 8 Cl s 233 -2.545087 8 Cl s
139 -1.823553 5 C px 110 -1.746557 4 O px
51 -1.652948 2 S s 138 -1.617567 5 C s
141 1.301557 5 C pz 250 -1.305507 8 Cl px
135 1.173187 5 C px 80 -1.103958 3 O s
Vector 106 Occ=0.000000D+00 E= 4.462523D-01
MO Center= 4.6D-01, 9.0D-01, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.379589 2 S s 138 -3.274247 5 C s
249 2.611699 8 Cl s 14 -2.435242 1 O s
134 -2.176133 5 C s 212 2.111870 7 Cl s
139 -1.559307 5 C px 51 1.483623 2 S s
196 -1.454828 7 Cl s 210 -1.428667 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.664097D-01
MO Center= -5.3D-02, 5.2D-01, -8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -8.894449 8 Cl s 138 8.177222 5 C s
14 6.626065 1 O s 139 6.490185 5 C px
134 4.625831 5 C s 35 -4.160795 2 S s
109 -3.266685 4 O s 80 3.210911 3 O s
49 2.580101 2 S py 48 2.354287 2 S px
Vector 108 Occ=0.000000D+00 E= 4.699795D-01
MO Center= 7.0D-01, 3.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.697688 8 Cl s 80 -5.084484 3 O s
139 -4.745137 5 C px 212 -2.269392 7 Cl s
138 -2.080348 5 C s 267 2.029470 9 H s
49 -2.001269 2 S py 35 1.875022 2 S s
83 1.550841 3 O pz 134 -1.383670 5 C s
Vector 109 Occ=0.000000D+00 E= 4.755428D-01
MO Center= 4.6D-01, 8.4D-01, 9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.724164 5 C s 159 -4.089399 6 Cl s
196 -3.217601 7 Cl s 35 3.126434 2 S s
249 -2.404730 8 Cl s 14 -2.248491 1 O s
140 2.060820 5 C py 134 -1.545513 5 C s
158 1.544704 6 Cl s 48 -1.300714 2 S px
Vector 110 Occ=0.000000D+00 E= 4.788140D-01
MO Center= 8.8D-01, 2.9D-03, -3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.772253 8 Cl s 175 6.176277 6 Cl s
140 -4.961793 5 C py 212 4.886991 7 Cl s
14 4.298583 1 O s 138 -4.253575 5 C s
139 2.896310 5 C px 51 -2.836228 2 S s
233 2.113582 8 Cl s 267 2.112678 9 H s
Vector 111 Occ=0.000000D+00 E= 4.923834D-01
MO Center= 6.3D-01, 1.2D-01, 2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.380242 5 C s 212 -10.613075 7 Cl s
140 5.873587 5 C py 80 -5.406241 3 O s
175 -5.411323 6 Cl s 249 3.468959 8 Cl s
233 -3.233833 8 Cl s 134 -2.659059 5 C s
51 2.629085 2 S s 49 -2.177002 2 S py
Vector 112 Occ=0.000000D+00 E= 4.995388D-01
MO Center= 4.3D-01, -1.1D-01, -4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.322957 5 C s 109 -3.493013 4 O s
212 -3.277705 7 Cl s 35 3.103667 2 S s
14 3.036487 1 O s 80 -2.995276 3 O s
50 2.680446 2 S pz 159 -2.277231 6 Cl s
175 2.224358 6 Cl s 267 -1.596988 9 H s
Vector 113 Occ=0.000000D+00 E= 5.204527D-01
MO Center= -4.7D-01, 2.3D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.750540 5 C s 51 -11.188094 2 S s
212 -10.115142 7 Cl s 175 -9.800891 6 Cl s
139 -8.436959 5 C px 35 -6.565847 2 S s
140 6.253188 5 C py 109 -4.656292 4 O s
159 -4.215339 6 Cl s 196 -4.176024 7 Cl s
center of mass
--------------
x = -0.06528797 y = 0.04201086 z = -0.05644997
moments of inertia (a.u.)
------------------
1381.211771391368 -427.219108511292 43.013316615681
-427.219108511292 2579.457403034281 63.048136237396
43.013316615681 63.048136237396 2543.882482339374
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.422815 5.688525 5.688525 -11.799865
1 0 1 0 -0.448130 -0.307428 -0.307428 0.166727
1 0 0 1 0.440150 2.489311 2.489311 -4.538473
2 2 0 0 -53.651654 -493.505110 -493.505110 933.358565
2 1 1 0 0.919760 -110.660351 -110.660351 222.240461
2 1 0 1 -2.581211 10.724451 10.724451 -24.030113
2 0 2 0 -50.364393 -195.494706 -195.494706 340.625019
2 0 1 1 -1.523570 16.870294 16.870294 -35.264158
2 0 0 2 -56.822986 -202.551698 -202.551698 348.280410
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.620884 -1.556170 -2.206001 0.000287 0.000222 0.000084
2 S -3.620206 -0.691185 0.180862 0.000020 -0.000560 0.000290
3 O -4.182098 -2.813095 2.309135 0.000041 -0.001599 -0.001178
4 O -0.321051 -1.526968 -0.014067 -0.003214 -0.000097 0.000402
5 C 1.415369 0.324453 -0.127273 0.003742 -0.001586 -0.000657
6 Cl 0.759186 2.568737 -2.668271 -0.000487 0.000405 -0.000543
7 Cl 1.562419 2.133988 2.815581 -0.000147 0.000635 0.000729
8 Cl 4.422766 -1.117970 -0.674943 -0.000472 0.000840 0.000123
9 H -4.030826 -4.492027 1.588606 0.000229 0.001739 0.000749
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.18 |
----------------------------------------
| WALL | 0.00 | 4.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -2043.31598099 -1.1D-04 0.00203 0.00071 0.06526 0.15646 345.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44405 -0.00025
2 Stretch 2 3 1.61791 -0.00044
3 Stretch 2 4 1.80394 -0.00061
4 Stretch 3 9 0.97012 -0.00187
5 Stretch 4 5 1.34454 0.00203
6 Stretch 5 6 1.82731 0.00076
7 Stretch 5 7 1.82979 0.00095
8 Stretch 5 8 1.78866 -0.00080
9 Bend 1 2 3 108.75258 0.00007
10 Bend 1 2 4 103.13002 -0.00020
11 Bend 2 3 9 110.29424 -0.00008
12 Bend 2 4 5 119.03191 0.00074
13 Bend 3 2 4 92.72313 -0.00050
14 Bend 4 5 6 112.11739 -0.00065
15 Bend 4 5 7 111.86812 -0.00011
16 Bend 4 5 8 107.71743 0.00094
17 Bend 6 5 7 107.11135 -0.00007
18 Bend 6 5 8 109.09869 -0.00004
19 Bend 7 5 8 108.86761 -0.00007
20 Torsion 1 2 3 9 36.35028 -0.00002
21 Torsion 1 2 4 5 112.97546 -0.00025
22 Torsion 2 4 5 6 -53.31695 0.00023
23 Torsion 2 4 5 7 67.03694 -0.00041
24 Torsion 2 4 5 8 -173.35734 0.00005
25 Torsion 3 2 4 5 -137.05137 -0.00033
26 Torsion 4 2 3 9 -68.50127 0.00036
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 204.2
Time prior to 1st pass: 204.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3144540844 -2.83D+03 5.98D-04 8.01D-03 205.2
d= 0,ls=0.0,diis 2 -2043.3159781473 -1.52D-03 1.98D-04 6.39D-04 206.2
d= 0,ls=0.0,diis 3 -2043.3158075611 1.71D-04 1.18D-04 2.59D-03 207.2
d= 0,ls=0.0,diis 4 -2043.3160454356 -2.38D-04 2.88D-05 4.24D-05 208.2
d= 0,ls=0.0,diis 5 -2043.3160484345 -3.00D-06 9.37D-06 1.16D-05 209.3
d= 0,ls=0.0,diis 6 -2043.3160494342 -1.00D-06 3.46D-06 8.60D-07 210.3
Total DFT energy = -2043.316049434220
One electron energy = -4376.987167775758
Coulomb energy = 1693.155066912965
Exchange-Corr. energy = -142.018139314392
Nuclear repulsion energy = 782.534190742965
Numeric. integr. density = 97.999997142600
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093309D+00
MO Center= -1.9D+00, -3.7D-01, 7.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.627514 2 S py 37 0.336098 2 S py
41 0.324795 2 S pz 38 0.174027 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174491D+00
MO Center= -1.7D+00, -9.3D-01, 9.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331390 2 S s 72 0.299700 3 O s
6 0.259751 1 O s 101 0.220231 4 O s
76 0.185349 3 O s 33 -0.184027 2 S s
10 0.165815 1 O s
Vector 26 Occ=2.000000D+00 E=-1.112990D+00
MO Center= -4.4D-01, -6.7D-01, 1.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426942 4 O s 105 0.275376 4 O s
130 0.229621 5 C s 72 -0.221278 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079444D+00
MO Center= -2.2D+00, -1.1D+00, -4.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390369 1 O s 72 -0.370894 3 O s
76 -0.224743 3 O s 10 0.219907 1 O s
Vector 28 Occ=2.000000D+00 E=-9.186511D-01
MO Center= 9.9D-01, 2.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.365075 8 Cl s 158 0.301929 6 Cl s
195 0.292719 7 Cl s 130 0.266925 5 C s
231 -0.206455 8 Cl s 101 -0.200859 4 O s
157 -0.168984 6 Cl s 194 -0.164073 7 Cl s
233 0.150735 8 Cl s
Vector 29 Occ=2.000000D+00 E=-8.533474D-01
MO Center= 1.4D+00, 2.3D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.534502 8 Cl s 158 -0.384121 6 Cl s
231 -0.293926 8 Cl s 195 -0.257081 7 Cl s
157 0.213568 6 Cl s 233 0.187399 8 Cl s
230 -0.162233 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.455484D-01
MO Center= 6.7D-01, 1.1D+00, 2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.540608 7 Cl s 158 -0.453905 6 Cl s
194 -0.300838 7 Cl s 157 0.252722 6 Cl s
196 0.209102 7 Cl s 159 -0.176936 6 Cl s
193 -0.166306 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.533609D-01
MO Center= -1.4D+00, -8.4D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.480987 2 S s 33 -0.232741 2 S s
6 -0.218385 1 O s 232 0.166911 8 Cl s
10 -0.165346 1 O s 74 0.164957 3 O py
35 0.152850 2 S s
Vector 32 Occ=2.000000D+00 E=-6.572785D-01
MO Center= -5.4D-01, -5.8D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.319021 5 C s 232 -0.200557 8 Cl s
74 0.178117 3 O py 102 0.165247 4 O px
195 -0.159376 7 Cl s 45 -0.157122 2 S px
Vector 33 Occ=2.000000D+00 E=-5.863462D-01
MO Center= -5.7D-01, -1.4D-01, -4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.262985 5 C s 138 -0.224982 5 C s
158 -0.196025 6 Cl s 34 0.178946 2 S s
74 -0.175560 3 O py
Vector 34 Occ=2.000000D+00 E=-5.498799D-01
MO Center= -9.2D-01, -3.9D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.266926 5 C s 10 -0.223315 1 O s
34 0.204762 2 S s 6 -0.164970 1 O s
46 0.165724 2 S py 35 0.150273 2 S s
130 -0.150654 5 C s
Vector 35 Occ=2.000000D+00 E=-5.363397D-01
MO Center= -7.9D-01, -7.0D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.214644 5 C s 10 -0.185028 1 O s
46 -0.176855 2 S py 9 0.157801 1 O pz
75 -0.157749 3 O pz 243 -0.154956 8 Cl px
Vector 36 Occ=2.000000D+00 E=-5.171828D-01
MO Center= 3.3D-01, 2.7D-01, 6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240222 5 C pz 104 0.199007 4 O pz
108 0.176034 4 O pz 170 0.175325 6 Cl py
207 -0.153180 7 Cl py 129 0.151459 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.014401D-01
MO Center= -6.9D-01, -6.9D-01, 1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.217515 3 O pz 46 0.204862 2 S py
243 -0.179051 8 Cl px 79 0.168951 3 O pz
131 0.168091 5 C px 76 0.152975 3 O s
Vector 38 Occ=2.000000D+00 E=-4.556057D-01
MO Center= -8.1D-01, -5.5D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.196070 4 O s 73 -0.179602 3 O px
45 -0.169842 2 S px 138 -0.169968 5 C s
77 -0.159909 3 O px 243 0.156655 8 Cl px
132 0.151973 5 C py 208 -0.151038 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.431062D-01
MO Center= -2.0D+00, -6.5D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.266561 1 O px 11 0.224109 1 O px
46 -0.188351 2 S py 3 0.181086 1 O px
76 0.152936 3 O s 47 -0.151874 2 S pz
Vector 40 Occ=2.000000D+00 E=-4.168481D-01
MO Center= -1.3D+00, -8.9D-01, 4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.312119 3 O px 77 0.291434 3 O px
69 0.214505 3 O px 138 0.189324 5 C s
Vector 41 Occ=2.000000D+00 E=-3.933290D-01
MO Center= -4.5D-01, -3.3D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.171187 6 Cl px 104 0.161258 4 O pz
244 0.157792 8 Cl py 9 0.156935 1 O pz
208 0.154551 7 Cl pz 108 0.153502 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.718240D-01
MO Center= 6.9D-01, -1.5D-02, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.321129 7 Cl px 243 0.204822 8 Cl px
197 -0.201559 7 Cl px 209 0.197947 7 Cl px
244 0.189661 8 Cl py 245 0.176538 8 Cl pz
203 0.151654 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.652640D-01
MO Center= -3.8D-01, -2.9D-01, -6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.247409 6 Cl px 245 -0.221211 8 Cl pz
8 0.163359 1 O py 7 0.156004 1 O px
12 0.156577 1 O py 138 -0.156553 5 C s
160 -0.154754 6 Cl px 172 0.151562 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.609538D-01
MO Center= 5.7D-01, 1.0D+00, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.348224 6 Cl py 207 0.339279 7 Cl py
161 -0.217069 6 Cl py 198 -0.211254 7 Cl py
173 0.208630 6 Cl py 210 0.206476 7 Cl py
167 0.163547 6 Cl py 204 0.159059 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.475829D-01
MO Center= 3.4D-01, -2.5D-02, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.252634 8 Cl pz 171 0.249117 6 Cl pz
104 0.237619 4 O pz 108 0.235064 4 O pz
208 0.231789 7 Cl pz 248 0.169512 8 Cl pz
100 0.164033 4 O pz 162 -0.158072 6 Cl pz
175 0.156456 6 Cl s 236 -0.156391 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.337849D-01
MO Center= 1.1D-01, 3.0D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.333747 6 Cl px 244 -0.259350 8 Cl py
172 0.227206 6 Cl px 206 0.212553 7 Cl px
160 -0.205878 6 Cl px 247 -0.170034 8 Cl py
35 0.168286 2 S s 34 0.161685 2 S s
235 0.159872 8 Cl py 8 -0.157882 1 O py
Vector 47 Occ=2.000000D+00 E=-3.285179D-01
MO Center= 3.5D-01, -4.1D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.328600 8 Cl py 35 0.219255 2 S s
247 0.219669 8 Cl py 243 0.210808 8 Cl px
235 -0.201406 8 Cl py 8 -0.173737 1 O py
12 -0.171867 1 O py 106 0.154889 4 O px
241 0.153257 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.243951D-01
MO Center= 6.2D-01, 6.1D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.293366 7 Cl px 169 -0.237829 6 Cl px
245 -0.225683 8 Cl pz 209 0.204770 7 Cl px
207 0.190997 7 Cl py 197 -0.181038 7 Cl px
170 -0.178962 6 Cl py 108 0.170764 4 O pz
172 -0.165310 6 Cl px 104 0.160877 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.171205D-01
MO Center= 1.0D+00, 7.9D-01, 1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.295883 8 Cl pz 207 0.283042 7 Cl py
171 -0.258811 6 Cl pz 170 -0.230092 6 Cl py
248 0.204181 8 Cl pz 206 -0.201534 7 Cl px
210 0.192711 7 Cl py 174 -0.180588 6 Cl pz
236 -0.179947 8 Cl pz 198 -0.173340 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.428741D-02
MO Center= -1.4D+00, -1.6D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.486275 5 C s 48 -0.743212 2 S px
175 -0.664342 6 Cl s 212 -0.576581 7 Cl s
45 -0.498020 2 S px 80 -0.432225 3 O s
109 0.380283 4 O s 140 0.338117 5 C py
249 -0.256102 8 Cl s 42 -0.240988 2 S px
Vector 51 Occ=0.000000D+00 E=-6.723292D-02
MO Center= 9.9D-01, 3.4D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.972106 5 C s 249 -1.518420 8 Cl s
175 -1.309221 6 Cl s 212 -1.312073 7 Cl s
134 0.754020 5 C s 139 0.582626 5 C px
140 0.474338 5 C py 130 0.466848 5 C s
250 0.437741 8 Cl px 215 0.429752 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.895722D-02
MO Center= -1.3D+00, -8.4D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.096520 7 Cl s 50 0.761852 2 S pz
138 -0.745855 5 C s 80 -0.728091 3 O s
14 0.721935 1 O s 249 -0.674988 8 Cl s
268 0.663727 9 H s 51 -0.530632 2 S s
141 -0.531519 5 C pz 140 -0.487211 5 C py
Vector 53 Occ=0.000000D+00 E=-2.035264D-02
MO Center= -3.8D-01, -1.9D-01, -1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.201850 6 Cl s 249 -0.609254 8 Cl s
268 0.608025 9 H s 141 0.558974 5 C pz
139 0.512199 5 C px 140 -0.461769 5 C py
137 0.401774 5 C pz 177 -0.393127 6 Cl py
267 0.362022 9 H s 35 0.359002 2 S s
Vector 54 Occ=0.000000D+00 E=-1.483080D-02
MO Center= -6.3D-02, -8.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.407941 8 Cl s 138 1.208038 5 C s
175 -1.151634 6 Cl s 139 -0.981555 5 C px
212 -0.931319 7 Cl s 268 0.827837 9 H s
109 -0.760516 4 O s 140 0.761180 5 C py
250 -0.484610 8 Cl px 178 -0.424744 6 Cl pz
Vector 55 Occ=0.000000D+00 E= 6.792934D-04
MO Center= -9.5D-01, 9.3D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.695075 8 Cl s 212 -1.510195 7 Cl s
14 0.969601 1 O s 139 -0.959877 5 C px
50 0.914580 2 S pz 141 0.898158 5 C pz
140 0.763656 5 C py 80 -0.744314 3 O s
138 -0.707170 5 C s 268 -0.633540 9 H s
Vector 56 Occ=0.000000D+00 E= 1.545023D-02
MO Center= 2.1D-01, 8.3D-01, 9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.133542 8 Cl s 139 -2.357031 5 C px
51 -1.971924 2 S s 138 -1.658645 5 C s
140 1.441925 5 C py 250 -1.121334 8 Cl px
175 -1.065810 6 Cl s 134 0.970273 5 C s
53 -0.595285 2 S py 54 -0.502897 2 S pz
Vector 57 Occ=0.000000D+00 E= 2.932048D-02
MO Center= -1.3D+00, -5.3D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.451139 5 C s 139 -2.124014 5 C px
249 1.928025 8 Cl s 175 -1.845095 6 Cl s
52 -1.491397 2 S px 35 1.381806 2 S s
212 -1.130061 7 Cl s 109 -0.962422 4 O s
140 0.951822 5 C py 49 -0.885346 2 S py
Vector 58 Occ=0.000000D+00 E= 3.215551D-02
MO Center= -4.9D-01, -1.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.103655 2 S s 268 -0.782377 9 H s
138 0.770225 5 C s 14 -0.735119 1 O s
35 0.684349 2 S s 139 -0.602197 5 C px
54 -0.550781 2 S pz 49 -0.527755 2 S py
48 -0.515094 2 S px 178 -0.472868 6 Cl pz
Vector 59 Occ=0.000000D+00 E= 4.965384D-02
MO Center= 5.6D-01, 2.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.970906 7 Cl s 175 -1.685191 6 Cl s
138 -1.627143 5 C s 215 -1.118401 7 Cl pz
141 -1.022270 5 C pz 178 -0.986409 6 Cl pz
177 0.794745 6 Cl py 54 -0.721592 2 S pz
51 0.697847 2 S s 267 0.657664 9 H s
Vector 60 Occ=0.000000D+00 E= 5.738918D-02
MO Center= 3.9D-02, 4.4D-01, 9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.059072 7 Cl s 249 -1.720482 8 Cl s
52 -1.262934 2 S px 139 1.012539 5 C px
141 -1.015510 5 C pz 250 0.955481 8 Cl px
48 0.948994 2 S px 214 -0.937070 7 Cl py
215 -0.932566 7 Cl pz 251 -0.796664 8 Cl py
Vector 61 Occ=0.000000D+00 E= 6.498000D-02
MO Center= 5.9D-01, -3.3D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.532282 5 C s 51 -5.566860 2 S s
139 -3.981932 5 C px 175 -2.494615 6 Cl s
52 -2.035686 2 S px 212 -1.734605 7 Cl s
14 1.541887 1 O s 249 1.399601 8 Cl s
268 1.028226 9 H s 80 0.865271 3 O s
Vector 62 Occ=0.000000D+00 E= 7.035152D-02
MO Center= -1.0D+00, -8.5D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.984359 2 S s 138 -2.513880 5 C s
53 -1.949078 2 S py 249 1.748731 8 Cl s
268 -1.692661 9 H s 14 -1.098650 1 O s
80 -1.100830 3 O s 140 1.066237 5 C py
54 -0.819599 2 S pz 110 0.811968 4 O px
Vector 63 Occ=0.000000D+00 E= 7.918841D-02
MO Center= -3.2D-01, 5.2D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.535678 5 C s 140 3.784561 5 C py
212 -2.721476 7 Cl s 175 -2.693604 6 Cl s
134 -1.694422 5 C s 53 -1.541369 2 S py
178 -1.511712 6 Cl pz 215 1.442980 7 Cl pz
51 1.196791 2 S s 267 -0.755562 9 H s
Vector 64 Occ=0.000000D+00 E= 8.352019D-02
MO Center= -1.0D+00, -2.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.445330 5 C s 51 -5.188331 2 S s
175 -2.326971 6 Cl s 268 2.213523 9 H s
212 -1.910551 7 Cl s 53 1.813084 2 S py
54 -1.759778 2 S pz 140 1.646168 5 C py
14 1.540054 1 O s 50 1.381188 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.255329D-02
MO Center= -1.3D-01, -2.4D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.234000 5 C s 51 -4.202778 2 S s
52 -2.088234 2 S px 175 -2.009162 6 Cl s
249 -1.768011 8 Cl s 80 1.524478 3 O s
267 -1.295044 9 H s 14 1.122406 1 O s
251 -1.110860 8 Cl py 141 -0.982647 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.904996D-02
MO Center= 5.9D-01, -3.2D-02, 2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.194710 7 Cl s 138 2.070650 5 C s
141 1.979476 5 C pz 175 1.895442 6 Cl s
249 -1.545594 8 Cl s 51 1.359845 2 S s
268 -1.355529 9 H s 139 1.215864 5 C px
53 -1.137002 2 S py 52 -0.662465 2 S px
Vector 67 Occ=0.000000D+00 E= 1.082360D-01
MO Center= 9.3D-01, 3.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.764681 8 Cl s 139 9.335491 5 C px
138 8.985830 5 C s 51 6.955116 2 S s
175 -5.015188 6 Cl s 141 -3.166083 5 C pz
140 2.807357 5 C py 52 2.326150 2 S px
212 -2.081716 7 Cl s 250 2.031496 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.090301D-01
MO Center= 5.0D-01, 1.2D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.007927 5 C s 212 -6.834862 7 Cl s
141 5.969317 5 C pz 249 -4.138583 8 Cl s
139 3.605686 5 C px 175 2.810408 6 Cl s
54 -1.998652 2 S pz 252 -1.926009 8 Cl pz
215 1.852370 7 Cl pz 213 -1.336287 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129842D-01
MO Center= 1.1D+00, 2.2D-01, 2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.951669 5 C s 175 -7.708355 6 Cl s
212 -6.002858 7 Cl s 140 4.166545 5 C py
215 2.462183 7 Cl pz 178 -2.302148 6 Cl pz
51 -1.954322 2 S s 139 -1.814894 5 C px
177 1.693992 6 Cl py 267 1.354388 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209777D-01
MO Center= 9.2D-01, 5.1D-03, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.152550 5 C s 212 -7.783662 7 Cl s
175 -3.570381 6 Cl s 140 3.519267 5 C py
249 -2.609730 8 Cl s 141 2.525870 5 C pz
51 2.330526 2 S s 213 1.987534 7 Cl px
215 1.954687 7 Cl pz 252 -1.839320 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.235040D-01
MO Center= 4.8D-01, 1.1D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -8.196005 7 Cl s 138 7.879636 5 C s
141 5.663292 5 C pz 214 2.800823 7 Cl py
177 -1.898782 6 Cl py 140 1.661473 5 C py
178 -1.631293 6 Cl pz 249 -1.277835 8 Cl s
215 0.929725 7 Cl pz 139 0.842165 5 C px
Vector 72 Occ=0.000000D+00 E= 1.281893D-01
MO Center= 7.1D-02, 7.1D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.573199 5 C s 175 -11.052407 6 Cl s
140 5.059523 5 C py 212 -4.616972 7 Cl s
141 -3.103642 5 C pz 51 2.553423 2 S s
177 2.220234 6 Cl py 178 -2.205973 6 Cl pz
215 2.008112 7 Cl pz 176 1.822789 6 Cl px
Vector 73 Occ=0.000000D+00 E= 1.340249D-01
MO Center= 4.2D-01, -2.9D-01, -5.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.722636 5 C s 249 -11.107651 8 Cl s
212 -7.307339 7 Cl s 175 -6.973913 6 Cl s
139 3.525877 5 C px 250 3.112267 8 Cl px
109 -2.460018 4 O s 51 2.107643 2 S s
178 -1.901048 6 Cl pz 214 1.637246 7 Cl py
Vector 74 Occ=0.000000D+00 E= 1.455576D-01
MO Center= 5.6D-01, 2.9D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.908561 5 C s 249 -6.671925 8 Cl s
139 5.006184 5 C px 140 -3.401426 5 C py
51 -3.268514 2 S s 175 -2.462646 6 Cl s
212 -2.416364 7 Cl s 141 -2.248098 5 C pz
14 1.765274 1 O s 52 -1.499422 2 S px
Vector 75 Occ=0.000000D+00 E= 1.575759D-01
MO Center= 3.1D-01, 7.2D-02, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.802048 5 C s 249 -11.211917 8 Cl s
250 3.384722 8 Cl px 139 2.990919 5 C px
140 -2.752093 5 C py 175 2.724813 6 Cl s
212 -2.563055 7 Cl s 159 -2.085715 6 Cl s
178 1.826908 6 Cl pz 233 1.668968 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.759663D-01
MO Center= -1.6D-01, 7.2D-03, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 15.090021 8 Cl s 212 -11.730034 7 Cl s
139 -6.854110 5 C px 138 -6.612000 5 C s
141 5.996180 5 C pz 140 5.039902 5 C py
51 5.002667 2 S s 250 -3.971270 8 Cl px
215 3.263554 7 Cl pz 196 2.655381 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.853634D-01
MO Center= -1.3D+00, -6.3D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.814539 5 C s 212 -10.427328 7 Cl s
249 -10.051906 8 Cl s 139 5.069359 5 C px
140 4.369161 5 C py 175 -4.211697 6 Cl s
35 -4.141532 2 S s 51 -3.166468 2 S s
14 2.902884 1 O s 215 2.703365 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.933425D-01
MO Center= -9.4D-01, -2.4D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 37.594596 5 C s 175 -22.294097 6 Cl s
212 -10.481727 7 Cl s 140 9.323037 5 C py
139 -7.869728 5 C px 51 -5.095737 2 S s
178 -4.830683 6 Cl pz 109 -4.116637 4 O s
177 3.795805 6 Cl py 215 2.605306 7 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.002951D-01
MO Center= -8.7D-02, 5.2D-02, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.815353 5 C s 139 -11.965573 5 C px
212 -9.336932 7 Cl s 249 6.352373 8 Cl s
109 -6.036607 4 O s 175 -5.259647 6 Cl s
51 -4.021268 2 S s 140 3.125306 5 C py
141 2.747948 5 C pz 213 2.214301 7 Cl px
Vector 80 Occ=0.000000D+00 E= 2.250307D-01
MO Center= -1.7D+00, -9.6D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.188787 5 C s 140 6.421264 5 C py
249 5.931990 8 Cl s 212 -5.375361 7 Cl s
175 -4.913024 6 Cl s 139 -4.453497 5 C px
51 -4.132302 2 S s 52 -2.363959 2 S px
80 -2.355417 3 O s 35 2.229611 2 S s
Vector 81 Occ=0.000000D+00 E= 2.286629D-01
MO Center= -1.5D+00, -3.7D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.236213 5 C s 175 -10.044064 6 Cl s
212 -9.857738 7 Cl s 249 -8.210756 8 Cl s
140 5.697566 5 C py 109 -4.681259 4 O s
35 4.359956 2 S s 111 -2.494216 4 O py
215 2.481613 7 Cl pz 52 -2.416636 2 S px
Vector 82 Occ=0.000000D+00 E= 2.340244D-01
MO Center= -1.2D+00, -5.9D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.293250 5 C s 212 -14.653789 7 Cl s
175 -11.926099 6 Cl s 140 7.324316 5 C py
134 -4.944280 5 C s 139 -3.352502 5 C px
215 3.310471 7 Cl pz 51 -2.647946 2 S s
178 -2.649060 6 Cl pz 111 2.136557 4 O py
Vector 83 Occ=0.000000D+00 E= 2.412359D-01
MO Center= -1.6D+00, -7.6D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.690093 8 Cl s 139 -10.065761 5 C px
51 -5.328144 2 S s 138 -2.954282 5 C s
141 2.471649 5 C pz 267 2.411393 9 H s
80 -2.337656 3 O s 140 2.218861 5 C py
250 -2.193065 8 Cl px 175 -1.967298 6 Cl s
Vector 84 Occ=0.000000D+00 E= 2.577262D-01
MO Center= -2.3D+00, -4.8D-02, -5.0D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.281632 5 C s 212 -8.395975 7 Cl s
51 -6.388301 2 S s 48 -4.514474 2 S px
175 -4.341211 6 Cl s 249 -4.336006 8 Cl s
110 -4.208314 4 O px 109 2.884330 4 O s
140 2.227338 5 C py 141 2.095999 5 C pz
Vector 85 Occ=0.000000D+00 E= 2.628890D-01
MO Center= -1.5D+00, -8.5D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.798582 5 C s 249 9.322797 8 Cl s
139 -9.113070 5 C px 175 -8.955158 6 Cl s
212 -8.192299 7 Cl s 140 6.826635 5 C py
51 -6.730229 2 S s 80 -3.538412 3 O s
267 3.548460 9 H s 83 2.814588 3 O pz
Vector 86 Occ=0.000000D+00 E= 2.778800D-01
MO Center= -1.1D+00, -2.6D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.716401 5 C s 175 -7.145158 6 Cl s
212 -5.865076 7 Cl s 140 4.181755 5 C py
249 -3.293992 8 Cl s 80 -2.648680 3 O s
49 -2.427249 2 S py 53 2.401506 2 S py
35 2.256252 2 S s 267 2.171050 9 H s
Vector 87 Occ=0.000000D+00 E= 2.878757D-01
MO Center= -1.2D+00, -8.9D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.720022 5 C s 249 -16.107718 8 Cl s
51 -11.680144 2 S s 212 -7.028880 7 Cl s
14 6.210544 1 O s 109 -5.181884 4 O s
175 -4.245870 6 Cl s 250 4.198149 8 Cl px
140 -4.165464 5 C py 139 3.868053 5 C px
Vector 88 Occ=0.000000D+00 E= 2.915834D-01
MO Center= -4.5D-01, -8.6D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.541223 5 C s 175 -10.746129 6 Cl s
141 -8.731819 5 C pz 249 -4.237118 8 Cl s
212 4.128311 7 Cl s 51 -3.727133 2 S s
14 -3.688743 1 O s 80 3.351753 3 O s
50 -3.132141 2 S pz 112 2.823624 4 O pz
Vector 89 Occ=0.000000D+00 E= 3.072938D-01
MO Center= -5.0D-01, -6.3D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.017382 5 C s 212 -9.909912 7 Cl s
175 -5.624861 6 Cl s 109 -5.296311 4 O s
14 -4.576945 1 O s 249 -4.279324 8 Cl s
110 -3.365387 4 O px 51 3.240358 2 S s
141 2.848749 5 C pz 80 -2.580053 3 O s
Vector 90 Occ=0.000000D+00 E= 3.138412D-01
MO Center= -1.2D+00, -8.1D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.783070 5 C s 249 -10.559917 8 Cl s
109 -4.066871 4 O s 139 3.791413 5 C px
212 -3.351998 7 Cl s 267 2.766193 9 H s
140 -2.553502 5 C py 250 2.549347 8 Cl px
49 2.532571 2 S py 48 2.257927 2 S px
Vector 91 Occ=0.000000D+00 E= 3.185148D-01
MO Center= -4.5D-01, 2.5D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.828645 5 C s 175 -12.005215 6 Cl s
212 -8.186330 7 Cl s 50 -6.390868 2 S pz
14 -5.794712 1 O s 249 -5.121441 8 Cl s
51 -5.044446 2 S s 80 3.324492 3 O s
140 3.246464 5 C py 82 3.021070 3 O py
Vector 92 Occ=0.000000D+00 E= 3.354392D-01
MO Center= -8.2D-01, -3.0D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.752597 5 C s 80 -11.627791 3 O s
175 -6.318356 6 Cl s 212 -5.514413 7 Cl s
14 3.953998 1 O s 267 3.339143 9 H s
83 2.994100 3 O pz 139 -2.673743 5 C px
50 2.602445 2 S pz 141 -2.570710 5 C pz
Vector 93 Occ=0.000000D+00 E= 3.392385D-01
MO Center= 4.4D-01, 1.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.924651 3 O s 51 5.725074 2 S s
14 -3.947557 1 O s 140 3.796313 5 C py
139 -3.248302 5 C px 249 2.906461 8 Cl s
138 -2.563844 5 C s 233 2.525121 8 Cl s
212 -2.215665 7 Cl s 109 2.134302 4 O s
Vector 94 Occ=0.000000D+00 E= 3.476983D-01
MO Center= 6.4D-02, 4.1D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.142130 5 C s 175 -9.780320 6 Cl s
212 -6.781865 7 Cl s 139 -4.946919 5 C px
140 4.391688 5 C py 14 -3.818074 1 O s
50 -3.414370 2 S pz 178 -3.370329 6 Cl pz
80 -2.995355 3 O s 141 2.652432 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.570901D-01
MO Center= -3.0D-01, 2.2D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.298609 5 C s 212 -14.999099 7 Cl s
175 -10.733803 6 Cl s 139 -9.608529 5 C px
140 8.475338 5 C py 109 -8.180432 4 O s
249 5.629121 8 Cl s 134 -4.410930 5 C s
141 4.042584 5 C pz 49 -3.909023 2 S py
Vector 96 Occ=0.000000D+00 E= 3.773007D-01
MO Center= 4.3D-01, -5.2D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.756298 5 C s 14 6.267225 1 O s
51 -5.964868 2 S s 249 -4.952950 8 Cl s
109 -4.200812 4 O s 175 -4.157215 6 Cl s
141 -3.869954 5 C pz 134 2.335037 5 C s
233 2.054397 8 Cl s 80 2.040930 3 O s
Vector 97 Occ=0.000000D+00 E= 3.872041D-01
MO Center= 2.4D-02, 6.6D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.623042 5 C s 134 11.024193 5 C s
212 -8.659448 7 Cl s 109 -5.864701 4 O s
175 -5.608383 6 Cl s 159 -3.753491 6 Cl s
130 -3.042117 5 C s 249 -2.886064 8 Cl s
51 -2.564336 2 S s 139 -2.540370 5 C px
Vector 98 Occ=0.000000D+00 E= 3.973713D-01
MO Center= -6.6D-01, 1.9D-02, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.123059 5 C s 175 -11.470237 6 Cl s
109 -7.318759 4 O s 212 -6.963710 7 Cl s
139 -6.837380 5 C px 140 4.225047 5 C py
134 4.099122 5 C s 80 3.039636 3 O s
267 -3.014558 9 H s 14 -2.254016 1 O s
Vector 99 Occ=0.000000D+00 E= 4.017645D-01
MO Center= 4.6D-01, 1.1D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.036311 5 C s 175 -6.126166 6 Cl s
134 4.808056 5 C s 109 -4.766617 4 O s
141 -3.863596 5 C pz 14 2.824988 1 O s
249 -2.282665 8 Cl s 196 -2.223744 7 Cl s
233 -1.980051 8 Cl s 80 -1.858924 3 O s
Vector 100 Occ=0.000000D+00 E= 4.096411D-01
MO Center= -3.6D-03, 3.8D-01, 6.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.909342 5 C s 212 -7.180893 7 Cl s
80 -4.526317 3 O s 139 -4.502181 5 C px
175 -3.442384 6 Cl s 141 2.212689 5 C pz
249 2.130630 8 Cl s 109 -2.038588 4 O s
49 -1.850411 2 S py 140 1.837493 5 C py
Vector 101 Occ=0.000000D+00 E= 4.251103D-01
MO Center= 1.9D+00, -1.8D-02, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.750631 5 C s 212 -2.610960 7 Cl s
14 1.951600 1 O s 248 1.835733 8 Cl pz
134 1.799262 5 C s 137 -1.793744 5 C pz
109 -1.681067 4 O s 249 -1.679368 8 Cl s
159 -1.613816 6 Cl s 80 -1.546228 3 O s
Vector 102 Occ=0.000000D+00 E= 4.275583D-01
MO Center= 1.8D+00, 3.7D-02, -2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.597514 5 C s 249 -2.763889 8 Cl s
51 -1.955824 2 S s 139 1.852803 5 C px
159 -1.780555 6 Cl s 247 -1.628365 8 Cl py
14 1.523786 1 O s 105 1.483271 4 O s
196 -1.477401 7 Cl s 233 -1.474580 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.337885D-01
MO Center= 1.1D+00, 1.8D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.263978 5 C s 134 5.042118 5 C s
249 -4.837253 8 Cl s 139 2.983978 5 C px
212 -2.276365 7 Cl s 35 -1.552356 2 S s
130 -1.470744 5 C s 267 1.462519 9 H s
175 -1.168086 6 Cl s 110 -1.155347 4 O px
Vector 104 Occ=0.000000D+00 E= 4.357598D-01
MO Center= 1.2D+00, 6.8D-01, 6.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.899911 8 Cl s 138 -1.645125 5 C s
213 1.555874 7 Cl px 209 -1.457762 7 Cl px
139 -1.236343 5 C px 80 -1.182193 3 O s
252 -1.022563 8 Cl pz 134 -0.819868 5 C s
248 0.808050 8 Cl pz 250 -0.784716 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.371923D-01
MO Center= 6.5D-01, 6.7D-01, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.747085 8 Cl s 233 2.566416 8 Cl s
110 1.787618 4 O px 51 1.723639 2 S s
139 1.711771 5 C px 250 1.254191 8 Cl px
135 -1.180434 5 C px 141 -1.155054 5 C pz
174 -1.097870 6 Cl pz 80 1.086077 3 O s
Vector 106 Occ=0.000000D+00 E= 4.464278D-01
MO Center= 4.9D-01, 9.5D-01, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.291470 2 S s 138 -3.148752 5 C s
249 2.718636 8 Cl s 14 -2.380432 1 O s
134 -2.157376 5 C s 212 1.971494 7 Cl s
139 -1.738118 5 C px 196 -1.496507 7 Cl s
51 1.447668 2 S s 210 -1.444754 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.656909D-01
MO Center= -6.6D-03, 4.8D-01, -8.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.594434 8 Cl s 138 -7.919750 5 C s
139 -7.005727 5 C px 14 -6.582347 1 O s
134 -4.536093 5 C s 35 4.244783 2 S s
80 -3.666521 3 O s 109 3.110193 4 O s
49 -2.853790 2 S py 48 -2.418785 2 S px
Vector 108 Occ=0.000000D+00 E= 4.698564D-01
MO Center= 7.0D-01, 3.7D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.623257 8 Cl s 80 -4.950603 3 O s
139 -4.708114 5 C px 212 -2.243125 7 Cl s
267 2.011234 9 H s 49 -1.873303 2 S py
138 -1.729470 5 C s 35 1.620164 2 S s
134 -1.597410 5 C s 83 1.558803 3 O pz
Vector 109 Occ=0.000000D+00 E= 4.766487D-01
MO Center= 8.1D-01, 9.1D-01, 9.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.112767 8 Cl s 159 3.762261 6 Cl s
138 -3.440486 5 C s 35 -3.261496 2 S s
196 3.090175 7 Cl s 175 -1.959037 6 Cl s
51 1.900023 2 S s 158 -1.405837 6 Cl s
14 1.278254 1 O s 212 -1.267280 7 Cl s
Vector 110 Occ=0.000000D+00 E= 4.801310D-01
MO Center= 4.7D-01, -1.3D-01, 9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.428443 5 C s 175 -6.243929 6 Cl s
249 5.723588 8 Cl s 140 5.501322 5 C py
14 -5.064059 1 O s 212 -4.964922 7 Cl s
139 -2.845307 5 C px 50 -2.423628 2 S pz
51 2.252299 2 S s 267 -2.042310 9 H s
Vector 111 Occ=0.000000D+00 E= 4.921758D-01
MO Center= 6.2D-01, 7.2D-02, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.398296 5 C s 212 -10.412283 7 Cl s
140 5.831426 5 C py 175 -5.502265 6 Cl s
80 -5.311398 3 O s 249 3.488093 8 Cl s
233 -3.266076 8 Cl s 134 -2.764753 5 C s
51 2.483352 2 S s 215 2.107779 7 Cl pz
Vector 112 Occ=0.000000D+00 E= 4.993006D-01
MO Center= 4.7D-01, -6.7D-02, -4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.815404 5 C s 212 3.590959 7 Cl s
80 3.480558 3 O s 35 -3.135550 2 S s
109 2.995550 4 O s 14 -2.854202 1 O s
50 -2.819930 2 S pz 159 2.213378 6 Cl s
175 -2.175946 6 Cl s 139 1.541638 5 C px
Vector 113 Occ=0.000000D+00 E= 5.207978D-01
MO Center= -4.8D-01, 5.0D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.873400 5 C s 51 -11.323780 2 S s
175 -9.581832 6 Cl s 212 -9.611460 7 Cl s
139 -8.050694 5 C px 35 -6.312249 2 S s
140 5.752177 5 C py 196 -4.449949 7 Cl s
159 -4.394838 6 Cl s 109 -4.134455 4 O s
center of mass
--------------
x = -0.06069926 y = 0.04054246 z = -0.06070853
moments of inertia (a.u.)
------------------
1383.508000670673 -430.824585750071 38.485892640449
-430.824585750071 2576.692599714906 58.578671176069
38.485892640449 58.578671176069 2538.747786058443
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.447741 5.461020 5.461020 -11.369781
1 0 1 0 -0.443810 -0.235563 -0.235563 0.027316
1 0 0 1 0.443190 2.698180 2.698180 -4.953170
2 2 0 0 -53.446756 -492.201033 -492.201033 930.955309
2 1 1 0 0.983260 -111.564965 -111.564965 224.113191
2 1 0 1 -2.628098 9.631289 9.631289 -21.890676
2 0 2 0 -50.439423 -195.445116 -195.445116 340.450809
2 0 1 1 -1.705209 15.692902 15.692902 -33.091013
2 0 0 2 -56.834767 -203.204686 -203.204686 349.574604
Line search:
step= 1.00 grad=-9.1D-05 hess= 2.2D-05 energy= -2043.316049 mode=downhill
new step= 2.04 predicted energy= -2043.316073
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.42327144 -0.91547754 -1.19108178
2 S 16.0000 -1.90071955 -0.37999349 0.04360576
3 O 8.0000 -2.20857781 -1.42847428 1.23459159
4 O 8.0000 -0.14986825 -0.82039013 -0.03667616
5 C 6.0000 0.75335336 0.17021280 -0.06719478
6 Cl 17.0000 0.38322944 1.41149629 -1.36354802
7 Cl 17.0000 0.83407268 1.07419068 1.52406030
8 Cl 17.0000 2.34445852 -0.56635430 -0.40077542
9 H 1.0000 -2.19171102 -2.33953534 0.89395127
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.7311276457
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.9356798746 -0.1591803649 -5.3693340599
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 210.5
Time prior to 1st pass: 210.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3143561471 -2.83D+03 6.39D-04 8.58D-03 211.5
d= 0,ls=0.0,diis 2 -2043.3159932269 -1.64D-03 2.01D-04 6.44D-04 212.5
d= 0,ls=0.0,diis 3 -2043.3158196212 1.74D-04 1.19D-04 2.63D-03 213.5
d= 0,ls=0.0,diis 4 -2043.3160614787 -2.42D-04 2.98D-05 4.91D-05 214.6
d= 0,ls=0.0,diis 5 -2043.3160651425 -3.66D-06 9.18D-06 1.15D-05 215.6
d= 0,ls=0.0,diis 6 -2043.3160661181 -9.76D-07 3.54D-06 8.67D-07 216.6
Total DFT energy = -2043.316066118083
One electron energy = -4377.384512895766
Coulomb energy = 1693.355700216580
Exchange-Corr. energy = -142.018381084638
Nuclear repulsion energy = 782.731127645740
Numeric. integr. density = 97.999998494322
Total iterative time = 6.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093356D+00
MO Center= -1.9D+00, -3.8D-01, 4.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.637602 2 S py 37 0.341503 2 S py
41 0.304539 2 S pz 38 0.163178 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174803D+00
MO Center= -1.7D+00, -9.3D-01, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331607 2 S s 72 0.299644 3 O s
6 0.260370 1 O s 101 0.219286 4 O s
76 0.185541 3 O s 33 -0.184122 2 S s
10 0.166301 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113691D+00
MO Center= -4.3D-01, -6.7D-01, 9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.427271 4 O s 105 0.275065 4 O s
130 0.229596 5 C s 72 -0.220422 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079649D+00
MO Center= -2.2D+00, -1.1D+00, -4.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390059 1 O s 72 -0.371649 3 O s
76 -0.224953 3 O s 10 0.219734 1 O s
Vector 28 Occ=2.000000D+00 E=-9.182674D-01
MO Center= 1.0D+00, 2.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.368213 8 Cl s 158 0.300446 6 Cl s
195 0.291414 7 Cl s 130 0.266326 5 C s
231 -0.208181 8 Cl s 101 -0.200573 4 O s
157 -0.168181 6 Cl s 194 -0.163300 7 Cl s
233 0.151816 8 Cl s
Vector 29 Occ=2.000000D+00 E=-8.533926D-01
MO Center= 1.4D+00, 2.5D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.531544 8 Cl s 158 -0.386745 6 Cl s
231 -0.292260 8 Cl s 195 -0.257974 7 Cl s
157 0.215092 6 Cl s 233 0.186041 8 Cl s
230 -0.161299 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.450967D-01
MO Center= 6.7D-01, 1.0D+00, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.541029 7 Cl s 158 -0.453325 6 Cl s
194 -0.301052 7 Cl s 157 0.252433 6 Cl s
196 0.209155 7 Cl s 159 -0.176982 6 Cl s
193 -0.166433 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.533016D-01
MO Center= -1.4D+00, -8.4D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481693 2 S s 33 -0.232995 2 S s
6 -0.218373 1 O s 232 0.167501 8 Cl s
10 -0.165615 1 O s 74 0.163910 3 O py
35 0.152569 2 S s
Vector 32 Occ=2.000000D+00 E=-6.568971D-01
MO Center= -5.2D-01, -5.8D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.320249 5 C s 232 -0.201694 8 Cl s
74 0.176648 3 O py 102 0.165166 4 O px
195 -0.159862 7 Cl s 45 -0.156702 2 S px
Vector 33 Occ=2.000000D+00 E=-5.862089D-01
MO Center= -5.8D-01, -1.4D-01, -1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.261895 5 C s 138 -0.235832 5 C s
158 -0.197041 6 Cl s 34 0.179746 2 S s
74 -0.176461 3 O py 10 -0.150351 1 O s
Vector 34 Occ=2.000000D+00 E=-5.500698D-01
MO Center= -9.4D-01, -4.0D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.268692 5 C s 10 -0.226434 1 O s
34 0.206095 2 S s 6 -0.167489 1 O s
46 0.157252 2 S py 35 0.150327 2 S s
130 -0.150350 5 C s
Vector 35 Occ=2.000000D+00 E=-5.367854D-01
MO Center= -7.7D-01, -7.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.206989 5 C s 46 -0.184153 2 S py
10 -0.178892 1 O s 75 -0.158394 3 O pz
9 0.155379 1 O pz 243 -0.155847 8 Cl px
Vector 36 Occ=2.000000D+00 E=-5.171565D-01
MO Center= 3.4D-01, 2.5D-01, 9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240142 5 C pz 104 0.199844 4 O pz
108 0.176559 4 O pz 170 0.172752 6 Cl py
208 -0.154604 7 Cl pz 129 0.151470 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.018265D-01
MO Center= -6.8D-01, -6.7D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.216014 3 O pz 46 0.200075 2 S py
243 -0.175318 8 Cl px 79 0.167587 3 O pz
131 0.168366 5 C px 76 0.152198 3 O s
Vector 38 Occ=2.000000D+00 E=-4.555401D-01
MO Center= -7.7D-01, -5.4D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.198443 4 O s 138 -0.191154 5 C s
73 -0.179187 3 O px 45 -0.174824 2 S px
77 -0.159927 3 O px 243 0.158529 8 Cl px
132 0.153962 5 C py 101 0.150388 4 O s
Vector 39 Occ=2.000000D+00 E=-4.434295D-01
MO Center= -2.0D+00, -6.9D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.263265 1 O px 11 0.220896 1 O px
46 -0.197139 2 S py 3 0.178738 1 O px
76 0.156444 3 O s
Vector 40 Occ=2.000000D+00 E=-4.169486D-01
MO Center= -1.3D+00, -8.6D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.308002 3 O px 77 0.287141 3 O px
69 0.211690 3 O px 138 0.184361 5 C s
Vector 41 Occ=2.000000D+00 E=-3.933038D-01
MO Center= -4.5D-01, -3.4D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.166346 6 Cl px 244 0.165746 8 Cl py
9 0.158192 1 O pz 104 0.156865 4 O pz
138 -0.155107 5 C s 208 0.153915 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.716096D-01
MO Center= 6.9D-01, -2.5D-02, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.321562 7 Cl px 243 0.206075 8 Cl px
197 -0.201836 7 Cl px 209 0.198007 7 Cl px
244 0.184728 8 Cl py 245 0.180056 8 Cl pz
203 0.151860 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.658284D-01
MO Center= -4.1D-01, -2.9D-01, -6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.247009 6 Cl px 245 -0.217299 8 Cl pz
8 0.159732 1 O py 7 0.157143 1 O px
160 -0.154505 6 Cl px 12 0.153125 1 O py
172 0.152190 6 Cl px 11 0.150701 1 O px
Vector 44 Occ=2.000000D+00 E=-3.609066D-01
MO Center= 5.7D-01, 1.0D+00, -5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.348838 6 Cl py 207 0.338053 7 Cl py
161 -0.217398 6 Cl py 198 -0.210452 7 Cl py
173 0.208922 6 Cl py 210 0.205601 7 Cl py
167 0.163769 6 Cl py 204 0.158422 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.473818D-01
MO Center= 3.7D-01, -1.6D-02, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.255550 8 Cl pz 171 0.248042 6 Cl pz
104 0.236453 4 O pz 108 0.233885 4 O pz
208 0.234171 7 Cl pz 248 0.171390 8 Cl pz
100 0.163223 4 O pz 236 -0.158208 8 Cl pz
162 -0.157329 6 Cl pz 175 0.152465 6 Cl s
Vector 46 Occ=2.000000D+00 E=-3.334371D-01
MO Center= 1.9D-01, 3.3D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.338544 6 Cl px 244 -0.269112 8 Cl py
172 0.230584 6 Cl px 206 0.217392 7 Cl px
160 -0.208859 6 Cl px 247 -0.176760 8 Cl py
235 0.165796 8 Cl py 35 0.163166 2 S s
34 0.159210 2 S s 166 0.158428 6 Cl px
Vector 47 Occ=2.000000D+00 E=-3.283797D-01
MO Center= 2.3D-01, -4.6D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.322208 8 Cl py 35 0.230928 2 S s
247 0.215190 8 Cl py 243 0.211812 8 Cl px
235 -0.197499 8 Cl py 8 -0.182886 1 O py
12 -0.181283 1 O py 106 0.163332 4 O px
241 0.150291 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.243744D-01
MO Center= 7.0D-01, 6.2D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.305535 7 Cl px 245 -0.231108 8 Cl pz
169 -0.227787 6 Cl px 209 0.212511 7 Cl px
207 0.199052 7 Cl py 197 -0.188481 7 Cl px
108 0.173336 4 O pz 170 -0.171680 6 Cl py
104 0.163712 4 O pz 172 -0.159233 6 Cl px
Vector 49 Occ=2.000000D+00 E=-3.169513D-01
MO Center= 1.0D+00, 8.0D-01, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.291956 8 Cl pz 207 0.286780 7 Cl py
171 -0.265227 6 Cl pz 170 -0.225199 6 Cl py
206 -0.201607 7 Cl px 248 0.201620 8 Cl pz
210 0.195340 7 Cl py 174 -0.184987 6 Cl pz
236 -0.177533 8 Cl pz 198 -0.175683 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.424836D-02
MO Center= -1.3D+00, -1.5D-01, -7.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.543191 5 C s 48 -0.742675 2 S px
175 -0.688339 6 Cl s 212 -0.592803 7 Cl s
45 -0.495856 2 S px 80 -0.419923 3 O s
109 0.366194 4 O s 140 0.346922 5 C py
249 -0.267938 8 Cl s 42 -0.240079 2 S px
Vector 51 Occ=0.000000D+00 E=-6.701782D-02
MO Center= 9.6D-01, 3.4D-01, -6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.959263 5 C s 249 -1.504558 8 Cl s
212 -1.317135 7 Cl s 175 -1.301944 6 Cl s
134 0.753634 5 C s 139 0.571138 5 C px
140 0.480871 5 C py 130 0.462747 5 C s
215 0.434079 7 Cl pz 250 0.434838 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.921518D-02
MO Center= -1.4D+00, -8.8D-01, 5.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.065174 7 Cl s 50 0.768207 2 S pz
80 -0.738492 3 O s 14 0.717880 1 O s
268 0.682420 9 H s 138 -0.664581 5 C s
249 -0.646669 8 Cl s 51 -0.550529 2 S s
141 -0.541745 5 C pz 140 -0.458210 5 C py
Vector 53 Occ=0.000000D+00 E=-2.040448D-02
MO Center= -4.2D-01, -2.1D-01, -7.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.174302 6 Cl s 249 -0.638312 8 Cl s
268 0.617085 9 H s 139 0.531015 5 C px
141 0.529663 5 C pz 140 -0.462426 5 C py
177 -0.394421 6 Cl py 137 0.390988 5 C pz
14 -0.364254 1 O s 35 0.359962 2 S s
Vector 54 Occ=0.000000D+00 E=-1.448397D-02
MO Center= -8.4D-03, -8.2D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.476952 8 Cl s 138 1.159465 5 C s
175 -1.121712 6 Cl s 139 -1.015953 5 C px
212 -0.987560 7 Cl s 268 0.802530 9 H s
109 -0.769152 4 O s 140 0.768316 5 C py
250 -0.508982 8 Cl px 215 0.429462 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 2.429984D-04
MO Center= -9.7D-01, 7.8D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.631755 8 Cl s 212 -1.433046 7 Cl s
14 0.967969 1 O s 50 0.924478 2 S pz
139 -0.903714 5 C px 141 0.898185 5 C pz
138 -0.788733 5 C s 80 -0.752872 3 O s
140 0.686447 5 C py 268 -0.638928 9 H s
Vector 56 Occ=0.000000D+00 E= 1.555906D-02
MO Center= 2.4D-01, 8.4D-01, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.177937 8 Cl s 139 -2.389376 5 C px
51 -2.007498 2 S s 138 -1.630447 5 C s
140 1.466472 5 C py 250 -1.140536 8 Cl px
175 -1.067432 6 Cl s 134 0.977710 5 C s
53 -0.610918 2 S py 212 -0.524743 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.931460D-02
MO Center= -1.3D+00, -5.4D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.524166 5 C s 139 -2.188745 5 C px
249 1.964024 8 Cl s 175 -1.913034 6 Cl s
52 -1.504154 2 S px 35 1.393658 2 S s
212 -1.098256 7 Cl s 109 -0.980388 4 O s
140 0.946456 5 C py 49 -0.892195 2 S py
Vector 58 Occ=0.000000D+00 E= 3.229330D-02
MO Center= -5.2D-01, -2.2D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.163864 2 S s 268 -0.764079 9 H s
14 -0.729907 1 O s 35 0.668456 2 S s
54 -0.542329 2 S pz 48 -0.528155 2 S px
139 -0.521428 5 C px 49 -0.511216 2 S py
52 0.509422 2 S px 140 -0.492791 5 C py
Vector 59 Occ=0.000000D+00 E= 4.944029D-02
MO Center= 5.7D-01, 2.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.959967 7 Cl s 175 -1.718777 6 Cl s
138 -1.503694 5 C s 215 -1.162099 7 Cl pz
141 -0.995837 5 C pz 178 -0.993455 6 Cl pz
177 0.794633 6 Cl py 54 -0.729226 2 S pz
267 0.654687 9 H s 51 0.586930 2 S s
Vector 60 Occ=0.000000D+00 E= 5.738246D-02
MO Center= 1.2D-02, 4.5D-01, 5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.041555 7 Cl s 249 -1.691694 8 Cl s
52 -1.300497 2 S px 141 -0.999410 5 C pz
139 0.985553 5 C px 250 0.969794 8 Cl px
48 0.961415 2 S px 215 -0.915540 7 Cl pz
214 -0.902879 7 Cl py 109 -0.791300 4 O s
Vector 61 Occ=0.000000D+00 E= 6.471539D-02
MO Center= 5.8D-01, -3.4D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.783476 5 C s 51 -5.751690 2 S s
139 -3.981535 5 C px 175 -2.565777 6 Cl s
52 -2.068115 2 S px 212 -1.687252 7 Cl s
14 1.514009 1 O s 249 1.288217 8 Cl s
268 1.064786 9 H s 80 0.961088 3 O s
Vector 62 Occ=0.000000D+00 E= 7.023053D-02
MO Center= -9.6D-01, -8.4D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.816585 2 S s 138 -2.425963 5 C s
249 1.992701 8 Cl s 53 -1.940068 2 S py
268 -1.692409 9 H s 14 -1.115958 1 O s
80 -1.120172 3 O s 140 1.090613 5 C py
139 -0.978744 5 C px 110 0.782821 4 O px
Vector 63 Occ=0.000000D+00 E= 7.971708D-02
MO Center= -2.5D-01, 5.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.143704 5 C s 140 3.952946 5 C py
175 -3.033700 6 Cl s 212 -2.758989 7 Cl s
134 -1.745623 5 C s 178 -1.577305 6 Cl pz
215 1.523319 7 Cl pz 53 -1.351819 2 S py
51 0.754050 2 S s 110 0.729616 4 O px
Vector 64 Occ=0.000000D+00 E= 8.323460D-02
MO Center= -1.0D+00, -1.4D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.741582 5 C s 51 -5.208560 2 S s
268 2.211287 9 H s 175 -2.036547 6 Cl s
53 1.929474 2 S py 54 -1.890296 2 S pz
212 -1.663317 7 Cl s 14 1.507559 1 O s
50 1.384250 2 S pz 140 1.260307 5 C py
Vector 65 Occ=0.000000D+00 E= 9.269084D-02
MO Center= -1.9D-01, -2.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.454083 5 C s 51 -4.415688 2 S s
175 -2.169686 6 Cl s 52 -2.127654 2 S px
249 -1.791725 8 Cl s 80 1.574264 3 O s
267 -1.300369 9 H s 14 1.162931 1 O s
251 -1.122309 8 Cl py 141 -1.091510 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.932252D-02
MO Center= 5.5D-01, -5.0D-02, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.328754 7 Cl s 138 2.168293 5 C s
141 2.101544 5 C pz 175 1.868329 6 Cl s
268 -1.379539 9 H s 53 -1.177470 2 S py
249 -1.183319 8 Cl s 51 1.156518 2 S s
139 0.868703 5 C px 52 -0.754831 2 S px
Vector 67 Occ=0.000000D+00 E= 1.084025D-01
MO Center= 9.3D-01, 2.7D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.466930 8 Cl s 139 8.934682 5 C px
138 8.850362 5 C s 51 6.818844 2 S s
175 -5.591196 6 Cl s 141 -3.826161 5 C pz
140 3.057296 5 C py 52 2.265969 2 S px
251 -2.059228 8 Cl py 250 1.980759 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.092764D-01
MO Center= 5.4D-01, 1.4D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.501264 5 C s 212 -7.213892 7 Cl s
141 5.604112 5 C pz 249 -5.094155 8 Cl s
139 4.396104 5 C px 54 -1.956878 2 S pz
175 1.953127 6 Cl s 215 1.931506 7 Cl pz
252 -1.912847 8 Cl pz 213 -1.415379 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129728D-01
MO Center= 1.1D+00, 2.3D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.519432 5 C s 175 -7.267276 6 Cl s
212 -6.063101 7 Cl s 140 4.012231 5 C py
215 2.476632 7 Cl pz 51 -2.202815 2 S s
178 -2.206618 6 Cl pz 139 -2.104250 5 C px
177 1.628571 6 Cl py 267 1.393853 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209262D-01
MO Center= 9.0D-01, -6.4D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.570281 5 C s 212 -7.810316 7 Cl s
140 3.325196 5 C py 175 -2.967250 6 Cl s
141 2.899030 5 C pz 249 -2.870157 8 Cl s
51 2.495721 2 S s 213 1.900178 7 Cl px
215 1.873470 7 Cl pz 252 -1.853495 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.234783D-01
MO Center= 5.1D-01, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.310032 7 Cl s 138 -6.385964 5 C s
141 -5.516105 5 C pz 214 -2.738700 7 Cl py
177 1.979480 6 Cl py 178 1.509779 6 Cl pz
175 -1.404266 6 Cl s 249 1.106781 8 Cl s
140 -1.057764 5 C py 139 -0.863749 5 C px
Vector 72 Occ=0.000000D+00 E= 1.285305D-01
MO Center= 4.5D-03, 7.0D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.683671 5 C s 175 -11.803117 6 Cl s
212 -5.867294 7 Cl s 140 5.476341 5 C py
51 2.871869 2 S s 141 -2.464589 5 C pz
178 -2.441234 6 Cl pz 177 2.368916 6 Cl py
215 2.209063 7 Cl pz 139 -1.883509 5 C px
Vector 73 Occ=0.000000D+00 E= 1.342939D-01
MO Center= 5.2D-01, -1.9D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.207463 5 C s 249 -11.203127 8 Cl s
212 -7.099321 7 Cl s 175 -6.237228 6 Cl s
139 3.728229 5 C px 250 3.140261 8 Cl px
109 -2.414226 4 O s 51 1.989303 2 S s
178 -1.749301 6 Cl pz 214 1.637788 7 Cl py
Vector 74 Occ=0.000000D+00 E= 1.459606D-01
MO Center= 5.9D-01, 3.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.591508 5 C s 249 -6.490916 8 Cl s
139 4.995055 5 C px 140 -3.243374 5 C py
51 -3.019534 2 S s 175 -2.694261 6 Cl s
141 -2.467790 5 C pz 212 -2.319949 7 Cl s
14 1.687295 1 O s 215 1.495995 7 Cl pz
Vector 75 Occ=0.000000D+00 E= 1.569189D-01
MO Center= 2.5D-01, 3.4D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.909629 5 C s 249 -11.800534 8 Cl s
250 3.496703 8 Cl px 139 3.474052 5 C px
140 -2.923413 5 C py 175 2.554304 6 Cl s
212 -2.161873 7 Cl s 159 -1.939839 6 Cl s
141 -1.842221 5 C pz 178 1.789934 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.767560D-01
MO Center= -2.4D-01, 3.2D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 14.517846 8 Cl s 212 -12.109469 7 Cl s
139 -6.608564 5 C px 141 6.460790 5 C pz
138 -6.133482 5 C s 51 4.878015 2 S s
140 4.767999 5 C py 250 -3.787667 8 Cl px
215 3.374867 7 Cl pz 175 3.235862 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.845908D-01
MO Center= -1.3D+00, -7.0D-01, 6.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.878459 5 C s 249 -10.211110 8 Cl s
212 -9.779505 7 Cl s 139 4.957308 5 C px
140 3.964819 5 C py 35 -3.937482 2 S s
175 -3.551497 6 Cl s 51 -3.207398 2 S s
14 2.729773 1 O s 215 2.570260 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.939301D-01
MO Center= -9.7D-01, -1.9D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.258708 5 C s 175 -21.124265 6 Cl s
212 -9.435651 7 Cl s 140 9.187746 5 C py
139 -6.224304 5 C px 51 -4.740773 2 S s
178 -4.494691 6 Cl pz 177 3.639174 6 Cl py
109 -3.062566 4 O s 215 2.399454 7 Cl pz
Vector 79 Occ=0.000000D+00 E= 1.998584D-01
MO Center= -5.4D-02, 5.5D-02, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.458926 5 C s 139 -12.936440 5 C px
212 -10.098114 7 Cl s 175 -8.947879 6 Cl s
109 -6.473167 4 O s 249 6.100799 8 Cl s
51 -4.819105 2 S s 140 4.207076 5 C py
215 2.260137 7 Cl pz 52 -2.160695 2 S px
Vector 80 Occ=0.000000D+00 E= 2.247577D-01
MO Center= -1.7D+00, -9.6D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.738497 8 Cl s 138 5.578370 5 C s
140 5.297841 5 C py 212 -4.222945 7 Cl s
139 -3.733167 5 C px 51 -3.434409 2 S s
175 -2.987999 6 Cl s 80 -2.261214 3 O s
52 -2.104659 2 S px 35 1.937846 2 S s
Vector 81 Occ=0.000000D+00 E= 2.293640D-01
MO Center= -1.4D+00, -3.1D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.095544 5 C s 175 -10.111742 6 Cl s
212 -9.384112 7 Cl s 249 -8.436129 8 Cl s
140 5.865831 5 C py 109 -4.778268 4 O s
35 4.443000 2 S s 111 -2.615029 4 O py
52 -2.589212 2 S px 134 2.573702 5 C s
Vector 82 Occ=0.000000D+00 E= 2.330734D-01
MO Center= -1.1D+00, -6.0D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.826769 5 C s 212 -16.099875 7 Cl s
175 -13.095387 6 Cl s 140 7.907940 5 C py
134 -4.780937 5 C s 139 -3.742990 5 C px
215 3.669266 7 Cl pz 51 -3.255884 2 S s
178 -2.874840 6 Cl pz 141 2.491725 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.419015D-01
MO Center= -1.6D+00, -8.1D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.017867 8 Cl s 139 -10.089323 5 C px
51 -5.152249 2 S s 138 -3.778636 5 C s
109 -2.611378 4 O s 141 2.532143 5 C pz
134 2.479694 5 C s 267 2.440535 9 H s
80 -2.427121 3 O s 250 -2.300658 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.584207D-01
MO Center= -2.3D+00, -9.4D-02, -7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.634746 5 C s 212 -7.540461 7 Cl s
51 -5.708060 2 S s 249 -5.484999 8 Cl s
48 -4.230196 2 S px 110 -4.172352 4 O px
175 -3.879309 6 Cl s 109 2.522059 4 O s
49 1.886599 2 S py 215 1.810979 7 Cl pz
Vector 85 Occ=0.000000D+00 E= 2.629072D-01
MO Center= -1.5D+00, -8.1D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.745646 5 C s 139 -9.778288 5 C px
249 9.526861 8 Cl s 175 -8.795679 6 Cl s
212 -8.515248 7 Cl s 51 -8.026096 2 S s
140 6.592197 5 C py 267 3.735615 9 H s
80 -3.424807 3 O s 48 -3.166229 2 S px
Vector 86 Occ=0.000000D+00 E= 2.783719D-01
MO Center= -1.0D+00, -3.4D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.962005 5 C s 175 -6.101684 6 Cl s
212 -5.899756 7 Cl s 140 3.720720 5 C py
249 -3.312950 8 Cl s 80 -2.931512 3 O s
53 2.458520 2 S py 49 -2.386839 2 S py
35 2.241264 2 S s 267 2.200380 9 H s
Vector 87 Occ=0.000000D+00 E= 2.869169D-01
MO Center= -1.1D+00, -8.3D-01, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.577966 5 C s 249 -16.778183 8 Cl s
51 -12.447128 2 S s 175 -5.961750 6 Cl s
14 5.460640 1 O s 109 -5.301069 4 O s
212 -4.998612 7 Cl s 140 -4.528587 5 C py
250 4.495400 8 Cl px 139 3.534779 5 C px
Vector 88 Occ=0.000000D+00 E= 2.912514D-01
MO Center= -5.2D-01, -9.6D-01, -6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 9.197128 6 Cl s 141 8.862298 5 C pz
212 -6.240982 7 Cl s 14 4.728749 1 O s
138 -4.322252 5 C s 50 3.394404 2 S pz
80 -3.285858 3 O s 112 -2.813776 4 O pz
139 2.382662 5 C px 177 -2.224351 6 Cl py
Vector 89 Occ=0.000000D+00 E= 3.070322D-01
MO Center= -6.3D-01, -4.7D-01, -4.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.131894 5 C s 212 -8.452879 7 Cl s
175 -4.815598 6 Cl s 109 -4.726766 4 O s
14 -3.393585 1 O s 110 -3.201585 4 O px
80 -2.976001 3 O s 51 2.905430 2 S s
249 -2.880447 8 Cl s 141 2.450486 5 C pz
Vector 90 Occ=0.000000D+00 E= 3.132329D-01
MO Center= -1.2D+00, -8.6D-01, 8.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.340271 5 C s 249 -10.758667 8 Cl s
109 -4.723049 4 O s 212 -4.662726 7 Cl s
139 3.469442 5 C px 175 -3.118359 6 Cl s
267 2.794678 9 H s 250 2.574247 8 Cl px
49 2.354900 2 S py 140 -2.105213 5 C py
Vector 91 Occ=0.000000D+00 E= 3.216905D-01
MO Center= -3.0D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.152005 5 C s 175 -12.692811 6 Cl s
212 -9.455137 7 Cl s 14 -6.674053 1 O s
50 -6.187097 2 S pz 51 -4.761570 2 S s
249 -3.835770 8 Cl s 140 3.737169 5 C py
109 -3.298857 4 O s 139 -3.260526 5 C px
Vector 92 Occ=0.000000D+00 E= 3.353412D-01
MO Center= -8.1D-01, -2.6D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.453417 5 C s 80 -10.927114 3 O s
175 -6.474430 6 Cl s 212 -5.398392 7 Cl s
14 4.766351 1 O s 109 -2.957155 4 O s
50 2.941505 2 S pz 267 2.932477 9 H s
83 2.788785 3 O pz 141 -2.712676 5 C pz
Vector 93 Occ=0.000000D+00 E= 3.394443D-01
MO Center= 4.3D-01, 8.6D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.097493 3 O s 51 -5.514142 2 S s
140 -4.264307 5 C py 139 3.951414 5 C px
14 3.547810 1 O s 212 3.365356 7 Cl s
249 -2.692440 8 Cl s 233 -2.437501 8 Cl s
49 2.401823 2 S py 267 -1.974116 9 H s
Vector 94 Occ=0.000000D+00 E= 3.489518D-01
MO Center= 1.9D-03, 4.1D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.705347 5 C s 175 -10.513150 6 Cl s
212 -7.378492 7 Cl s 139 -5.339881 5 C px
140 4.718432 5 C py 14 -4.557537 1 O s
50 -3.846163 2 S pz 178 -3.484024 6 Cl pz
80 -3.103014 3 O s 141 2.745983 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.568506D-01
MO Center= -2.6D-01, 1.9D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.952224 5 C s 212 -14.508290 7 Cl s
175 -10.497701 6 Cl s 139 -9.142387 5 C px
109 -8.236798 4 O s 140 8.136854 5 C py
249 5.125996 8 Cl s 134 -4.388692 5 C s
141 4.149701 5 C pz 49 -3.554659 2 S py
Vector 96 Occ=0.000000D+00 E= 3.774846D-01
MO Center= 3.5D-01, -5.2D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.452204 5 C s 51 -6.323594 2 S s
14 6.070643 1 O s 249 -5.515819 8 Cl s
109 -3.935375 4 O s 141 -3.923158 5 C pz
175 -3.776046 6 Cl s 134 2.824422 5 C s
80 2.466849 3 O s 212 2.362630 7 Cl s
Vector 97 Occ=0.000000D+00 E= 3.876041D-01
MO Center= 5.7D-02, 6.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.673055 5 C s 134 11.071557 5 C s
212 -8.909201 7 Cl s 109 -5.829924 4 O s
175 -5.550883 6 Cl s 159 -3.686114 6 Cl s
130 -3.063179 5 C s 249 -2.768334 8 Cl s
139 -2.666913 5 C px 141 2.533961 5 C pz
Vector 98 Occ=0.000000D+00 E= 3.973683D-01
MO Center= -6.2D-01, 1.1D-01, -3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.683317 5 C s 175 -11.653209 6 Cl s
212 -7.349706 7 Cl s 109 -7.303211 4 O s
139 -7.048227 5 C px 140 4.327895 5 C py
134 4.012580 5 C s 80 3.364571 3 O s
267 -2.860678 9 H s 14 -2.823903 1 O s
Vector 99 Occ=0.000000D+00 E= 4.005012D-01
MO Center= 3.4D-01, -2.0D-02, -4.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.888478 5 C s 175 -6.120876 6 Cl s
134 4.748792 5 C s 109 -4.638120 4 O s
141 -4.306521 5 C pz 14 2.660276 1 O s
196 -2.281697 7 Cl s 249 -2.274203 8 Cl s
233 -2.162234 8 Cl s 140 1.572013 5 C py
Vector 100 Occ=0.000000D+00 E= 4.094046D-01
MO Center= 4.5D-02, 3.9D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.232720 5 C s 212 -6.788408 7 Cl s
80 -4.248786 3 O s 139 -4.162002 5 C px
175 -3.792522 6 Cl s 109 -2.168368 4 O s
140 1.808180 5 C py 141 1.703605 5 C pz
49 -1.672910 2 S py 249 1.632406 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.251166D-01
MO Center= 1.9D+00, -3.2D-02, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.890009 5 C s 212 -2.356476 7 Cl s
248 1.855439 8 Cl pz 14 1.782445 1 O s
137 -1.775507 5 C pz 196 1.511583 7 Cl s
159 -1.475377 6 Cl s 80 -1.450002 3 O s
134 1.395457 5 C s 109 -1.378869 4 O s
Vector 102 Occ=0.000000D+00 E= 4.275171D-01
MO Center= 1.8D+00, 3.5D-02, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.085647 5 C s 249 -2.712360 8 Cl s
51 -1.922360 2 S s 159 -1.883755 6 Cl s
139 1.691106 5 C px 247 -1.636114 8 Cl py
14 1.616690 1 O s 233 -1.526240 8 Cl s
105 1.511930 4 O s 196 -1.447853 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.338316D-01
MO Center= 1.0D+00, 2.2D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.507559 5 C s 134 5.124064 5 C s
249 -4.907387 8 Cl s 139 3.006046 5 C px
212 -2.347971 7 Cl s 35 -1.613320 2 S s
267 1.535485 9 H s 130 -1.490338 5 C s
175 -1.202834 6 Cl s 110 -1.173605 4 O px
Vector 104 Occ=0.000000D+00 E= 4.359970D-01
MO Center= 1.2D+00, 6.6D-01, 6.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.607164 8 Cl s 213 -1.536507 7 Cl px
138 1.490417 5 C s 209 1.444503 7 Cl px
80 1.197416 3 O s 139 1.034888 5 C px
252 1.018869 8 Cl pz 248 -0.787869 8 Cl pz
250 0.770809 8 Cl px 233 0.757291 8 Cl s
Vector 105 Occ=0.000000D+00 E= 4.378517D-01
MO Center= 6.2D-01, 6.9D-01, -5.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.563956 8 Cl s 249 -2.382987 8 Cl s
51 1.805046 2 S s 110 1.784680 4 O px
139 1.615540 5 C px 250 1.191354 8 Cl px
135 -1.160725 5 C px 174 -1.136883 6 Cl pz
178 1.028991 6 Cl pz 80 0.996648 3 O s
Vector 106 Occ=0.000000D+00 E= 4.466582D-01
MO Center= 5.2D-01, 9.9D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.142183 2 S s 138 -2.872204 5 C s
249 2.723016 8 Cl s 14 -2.283631 1 O s
134 -2.079767 5 C s 139 -1.870431 5 C px
212 1.807105 7 Cl s 196 -1.522215 7 Cl s
210 -1.454183 7 Cl py 51 1.397283 2 S s
Vector 107 Occ=0.000000D+00 E= 4.650519D-01
MO Center= 5.1D-02, 4.6D-01, -7.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.992837 8 Cl s 138 -7.457695 5 C s
139 -7.293599 5 C px 14 -6.577063 1 O s
134 -4.403826 5 C s 35 4.306748 2 S s
80 -3.855745 3 O s 49 -3.033564 2 S py
109 2.948421 4 O s 48 -2.454355 2 S px
Vector 108 Occ=0.000000D+00 E= 4.697393D-01
MO Center= 7.1D-01, 3.9D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.029695 8 Cl s 139 -5.026159 5 C px
80 -4.977364 3 O s 212 -2.242969 7 Cl s
267 2.126729 9 H s 134 -1.970008 5 C s
138 -1.900909 5 C s 49 -1.870340 2 S py
83 1.598605 3 O pz 35 1.493859 2 S s
Vector 109 Occ=0.000000D+00 E= 4.771916D-01
MO Center= 9.7D-01, 8.5D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.953399 8 Cl s 175 -3.568614 6 Cl s
35 -3.261115 2 S s 159 3.224362 6 Cl s
196 2.723893 7 Cl s 212 -2.578488 7 Cl s
51 2.333547 2 S s 233 -1.375321 8 Cl s
246 -1.290933 8 Cl px 139 -1.199354 5 C px
Vector 110 Occ=0.000000D+00 E= 4.822740D-01
MO Center= 1.9D-01, -1.6D-01, 2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.111799 5 C s 175 -5.848742 6 Cl s
14 -5.513188 1 O s 140 5.383015 5 C py
249 4.865193 8 Cl s 212 -4.482591 7 Cl s
139 -2.951248 5 C px 50 -2.622330 2 S pz
35 2.510396 2 S s 159 -2.013085 6 Cl s
Vector 111 Occ=0.000000D+00 E= 4.917711D-01
MO Center= 6.3D-01, 5.9D-02, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.686195 5 C s 212 -10.308700 7 Cl s
140 5.901141 5 C py 175 -5.657257 6 Cl s
80 -5.207724 3 O s 249 3.532829 8 Cl s
233 -3.298673 8 Cl s 134 -2.881584 5 C s
51 2.288619 2 S s 141 2.210095 5 C pz
Vector 112 Occ=0.000000D+00 E= 4.991952D-01
MO Center= 4.9D-01, -2.1D-02, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.902652 3 O s 212 3.795270 7 Cl s
138 -3.147362 5 C s 35 -3.103176 2 S s
50 -2.958695 2 S pz 14 -2.715734 1 O s
109 2.482304 4 O s 175 -2.199466 6 Cl s
159 2.148660 6 Cl s 139 1.573790 5 C px
Vector 113 Occ=0.000000D+00 E= 5.206066D-01
MO Center= -4.8D-01, -1.1D-01, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.593446 5 C s 51 -11.165942 2 S s
175 -9.320852 6 Cl s 212 -9.061830 7 Cl s
139 -7.660760 5 C px 35 -5.906131 2 S s
140 5.242177 5 C py 196 -4.586915 7 Cl s
159 -4.445691 6 Cl s 267 3.763688 9 H s
center of mass
--------------
x = -0.05606998 y = 0.03857383 z = -0.06497676
moments of inertia (a.u.)
------------------
1385.855547021926 -434.405290886690 33.821558652218
-434.405290886690 2573.289735064772 53.704221094026
33.821558652218 53.704221094026 2533.315611392794
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.473493 5.231093 5.231093 -10.935680
1 0 1 0 -0.439893 -0.140356 -0.140356 -0.159180
1 0 0 1 0.445991 2.907663 2.907663 -5.369334
2 2 0 0 -53.236227 -490.778342 -490.778342 928.320456
2 1 1 0 1.046678 -112.461538 -112.461538 225.969754
2 1 0 1 -2.674028 8.509777 8.509777 -19.693581
2 0 2 0 -50.538276 -195.447140 -195.447140 340.356003
2 0 1 1 -1.887461 14.409838 14.409838 -30.707137
2 0 0 2 -56.839903 -203.822612 -203.822612 350.805320
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.579319 -1.730002 -2.250818 0.000519 0.000741 0.000532
2 S -3.591839 -0.718084 0.082403 -0.000368 -0.001530 -0.000252
3 O -4.173607 -2.699425 2.333040 0.000380 0.001406 -0.000511
4 O -0.283210 -1.550313 -0.069308 -0.000199 -0.000251 0.000790
5 C 1.423631 0.321656 -0.126980 0.002430 -0.002696 -0.000852
6 Cl 0.724199 2.667341 -2.576732 -0.000443 0.001274 -0.000717
7 Cl 1.576169 2.029926 2.880056 -0.000142 0.000927 0.000960
8 Cl 4.430384 -1.070254 -0.757356 -0.002215 0.000690 0.000233
9 H -4.141733 -4.421081 1.689323 0.000039 -0.000561 -0.000182
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.25 |
----------------------------------------
| WALL | 0.00 | 4.50 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -2043.31606612 -8.5D-05 0.00230 0.00070 0.07071 0.17389 365.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44370 -0.00092
2 Stretch 2 3 1.61633 -0.00114
3 Stretch 2 4 1.80717 -0.00055
4 Stretch 3 9 0.97281 0.00059
5 Stretch 4 5 1.34091 -0.00010
6 Stretch 5 6 1.83257 0.00146
7 Stretch 5 7 1.83188 0.00128
8 Stretch 5 8 1.78478 -0.00230
9 Bend 1 2 3 108.70078 0.00038
10 Bend 1 2 4 102.84370 -0.00006
11 Bend 2 3 9 110.25435 0.00002
12 Bend 2 4 5 118.26678 -0.00026
13 Bend 3 2 4 93.39308 -0.00016
14 Bend 4 5 6 112.36145 0.00008
15 Bend 4 5 7 111.99121 0.00011
16 Bend 4 5 8 107.44981 -0.00029
17 Bend 6 5 7 106.80569 -0.00039
18 Bend 6 5 8 109.10959 0.00018
19 Bend 7 5 8 109.07000 0.00033
20 Torsion 1 2 3 9 32.24812 -0.00002
21 Torsion 1 2 4 5 117.24257 -0.00034
22 Torsion 2 4 5 6 -51.28077 0.00030
23 Torsion 2 4 5 7 68.93810 -0.00006
24 Torsion 2 4 5 8 -171.30625 0.00022
25 Torsion 3 2 4 5 -132.70078 0.00001
26 Torsion 4 2 3 9 -72.53516 0.00005
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 221.0
Time prior to 1st pass: 221.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3158391647 -2.83D+03 2.72D-04 1.37D-03 222.0
d= 0,ls=0.0,diis 2 -2043.3160939683 -2.55D-04 6.89D-05 6.95D-05 223.1
d= 0,ls=0.0,diis 3 -2043.3160738535 2.01D-05 4.37D-05 3.01D-04 224.1
d= 0,ls=0.0,diis 4 -2043.3161017185 -2.79D-05 1.04D-05 5.88D-06 225.1
d= 0,ls=0.0,diis 5 -2043.3161022286 -5.10D-07 2.60D-06 7.02D-07 226.1
Total DFT energy = -2043.316102228604
One electron energy = -4377.069137661974
Coulomb energy = 1693.197110641024
Exchange-Corr. energy = -142.017383545637
Nuclear repulsion energy = 782.573308337983
Numeric. integr. density = 97.999997780482
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093527D+00
MO Center= -1.9D+00, -3.8D-01, 5.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.634351 2 S py 37 0.339762 2 S py
41 0.311170 2 S pz 38 0.166729 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174319D+00
MO Center= -1.7D+00, -9.3D-01, 8.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331669 2 S s 72 0.298581 3 O s
6 0.260502 1 O s 101 0.220347 4 O s
76 0.185242 3 O s 33 -0.184030 2 S s
10 0.166415 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113539D+00
MO Center= -4.3D-01, -6.6D-01, 9.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426773 4 O s 105 0.274529 4 O s
130 0.229540 5 C s 72 -0.220454 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079124D+00
MO Center= -2.2D+00, -1.1D+00, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389525 1 O s 72 -0.372596 3 O s
76 -0.225641 3 O s 10 0.219530 1 O s
Vector 28 Occ=2.000000D+00 E=-9.183525D-01
MO Center= 9.8D-01, 2.9D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.359157 8 Cl s 158 0.306068 6 Cl s
195 0.295929 7 Cl s 130 0.266563 5 C s
231 -0.203181 8 Cl s 101 -0.200806 4 O s
157 -0.171334 6 Cl s 194 -0.165897 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.529955D-01
MO Center= 1.4D+00, 2.3D-01, -4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.536737 8 Cl s 158 -0.390442 6 Cl s
231 -0.295233 8 Cl s 195 -0.241601 7 Cl s
157 0.217100 6 Cl s 233 0.188455 8 Cl s
230 -0.162972 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.458580D-01
MO Center= 6.8D-01, 1.0D+00, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.545618 7 Cl s 158 -0.445651 6 Cl s
194 -0.303631 7 Cl s 157 0.248149 6 Cl s
196 0.210975 7 Cl s 159 -0.173848 6 Cl s
193 -0.167836 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.534154D-01
MO Center= -1.4D+00, -8.4D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.481983 2 S s 33 -0.233097 2 S s
6 -0.218399 1 O s 232 0.168121 8 Cl s
10 -0.165509 1 O s 74 0.163464 3 O py
35 0.152369 2 S s
Vector 32 Occ=2.000000D+00 E=-6.564544D-01
MO Center= -5.2D-01, -5.7D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321205 5 C s 232 -0.200757 8 Cl s
74 0.176678 3 O py 102 0.164525 4 O px
195 -0.160891 7 Cl s 45 -0.155862 2 S px
Vector 33 Occ=2.000000D+00 E=-5.862083D-01
MO Center= -5.9D-01, -1.4D-01, -5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.259499 5 C s 138 -0.233761 5 C s
158 -0.196518 6 Cl s 34 0.178906 2 S s
74 -0.177490 3 O py 10 -0.150130 1 O s
Vector 34 Occ=2.000000D+00 E=-5.501662D-01
MO Center= -9.5D-01, -4.0D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.277590 5 C s 10 -0.227912 1 O s
34 0.206828 2 S s 6 -0.168635 1 O s
46 0.156373 2 S py 35 0.150762 2 S s
130 -0.150798 5 C s
Vector 35 Occ=2.000000D+00 E=-5.365697D-01
MO Center= -7.6D-01, -7.1D-01, -4.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.205982 5 C s 46 -0.185757 2 S py
10 -0.176640 1 O s 75 -0.159606 3 O pz
243 -0.155658 8 Cl px 9 0.153882 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.173432D-01
MO Center= 3.4D-01, 2.7D-01, 8.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240574 5 C pz 104 0.199024 4 O pz
108 0.175848 4 O pz 170 0.174634 6 Cl py
208 -0.153911 7 Cl pz 129 0.151712 5 C pz
207 -0.151419 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.015675D-01
MO Center= -6.8D-01, -6.8D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.216453 3 O pz 46 0.200566 2 S py
243 -0.176680 8 Cl px 79 0.167766 3 O pz
131 0.168600 5 C px 76 0.153461 3 O s
Vector 38 Occ=2.000000D+00 E=-4.550582D-01
MO Center= -7.5D-01, -5.3D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.199601 4 O s 138 -0.183344 5 C s
45 -0.177063 2 S px 73 -0.175412 3 O px
243 0.159348 8 Cl px 77 -0.156658 3 O px
132 0.154317 5 C py 101 0.151515 4 O s
Vector 39 Occ=2.000000D+00 E=-4.437597D-01
MO Center= -2.0D+00, -6.9D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.262560 1 O px 11 0.220113 1 O px
46 -0.196233 2 S py 3 0.178252 1 O px
76 0.157844 3 O s 47 -0.152205 2 S pz
Vector 40 Occ=2.000000D+00 E=-4.167164D-01
MO Center= -1.3D+00, -8.7D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.309293 3 O px 77 0.288154 3 O px
69 0.212583 3 O px 138 0.184166 5 C s
Vector 41 Occ=2.000000D+00 E=-3.932279D-01
MO Center= -4.5D-01, -3.4D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.170228 6 Cl px 244 0.161957 8 Cl py
9 0.158493 1 O pz 104 0.157781 4 O pz
208 0.153407 7 Cl pz 108 0.150170 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.716664D-01
MO Center= 6.7D-01, -1.9D-02, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.323516 7 Cl px 197 -0.203063 7 Cl px
243 0.201448 8 Cl px 209 0.199423 7 Cl px
244 0.181588 8 Cl py 245 0.180406 8 Cl pz
203 0.152803 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.655184D-01
MO Center= -3.9D-01, -2.7D-01, -6.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.252862 6 Cl px 245 -0.213306 8 Cl pz
8 0.161992 1 O py 160 -0.158087 6 Cl px
7 0.154884 1 O px 12 0.155269 1 O py
172 0.155559 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.611873D-01
MO Center= 5.6D-01, 1.0D+00, -5.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.348619 6 Cl py 207 0.338886 7 Cl py
161 -0.217340 6 Cl py 198 -0.211052 7 Cl py
173 0.208796 6 Cl py 210 0.206056 7 Cl py
167 0.163762 6 Cl py 204 0.158909 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.476087D-01
MO Center= 3.6D-01, -1.5D-02, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.253313 8 Cl pz 171 0.249694 6 Cl pz
104 0.236159 4 O pz 108 0.233589 4 O pz
208 0.233584 7 Cl pz 248 0.169708 8 Cl pz
100 0.163025 4 O pz 162 -0.158374 6 Cl pz
236 -0.156858 8 Cl pz 175 0.154076 6 Cl s
Vector 46 Occ=2.000000D+00 E=-3.334204D-01
MO Center= 1.5D-01, 3.1D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.334147 6 Cl px 244 -0.265777 8 Cl py
172 0.227747 6 Cl px 206 0.213860 7 Cl px
160 -0.206078 6 Cl px 247 -0.174453 8 Cl py
35 0.167094 2 S s 235 0.163829 8 Cl py
34 0.160303 2 S s 8 -0.156066 1 O py
Vector 47 Occ=2.000000D+00 E=-3.281166D-01
MO Center= 3.1D-01, -4.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.328927 8 Cl py 35 0.225201 2 S s
247 0.219681 8 Cl py 243 0.212626 8 Cl px
235 -0.201666 8 Cl py 8 -0.177251 1 O py
12 -0.175704 1 O py 106 0.160155 4 O px
241 0.153445 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.244481D-01
MO Center= 6.6D-01, 6.3D-01, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.295125 7 Cl px 169 -0.226220 6 Cl px
245 -0.224232 8 Cl pz 209 0.205587 7 Cl px
207 0.203579 7 Cl py 197 -0.182077 7 Cl px
170 -0.180279 6 Cl py 108 0.172988 4 O pz
104 0.163277 4 O pz 172 -0.157805 6 Cl px
Vector 49 Occ=2.000000D+00 E=-3.170494D-01
MO Center= 1.0D+00, 7.7D-01, 1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.303145 8 Cl pz 207 0.280990 7 Cl py
171 -0.257640 6 Cl pz 170 -0.222829 6 Cl py
248 0.208926 8 Cl pz 206 -0.207024 7 Cl px
210 0.191328 7 Cl py 236 -0.184446 8 Cl pz
174 -0.179965 6 Cl pz 198 -0.172014 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.392000D-02
MO Center= -1.4D+00, -1.6D-01, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.479340 5 C s 48 -0.747620 2 S px
175 -0.666329 6 Cl s 212 -0.578203 7 Cl s
45 -0.499065 2 S px 80 -0.421138 3 O s
109 0.372525 4 O s 140 0.339862 5 C py
42 -0.241807 2 S px 249 -0.242622 8 Cl s
Vector 51 Occ=0.000000D+00 E=-6.706078D-02
MO Center= 1.0D+00, 3.4D-01, -7.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.982555 5 C s 249 -1.520205 8 Cl s
175 -1.313087 6 Cl s 212 -1.316146 7 Cl s
134 0.753483 5 C s 139 0.584265 5 C px
140 0.476473 5 C py 130 0.466641 5 C s
250 0.439672 8 Cl px 215 0.433266 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.970958D-02
MO Center= -1.4D+00, -8.5D-01, 5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.088308 7 Cl s 50 0.775838 2 S pz
138 -0.765960 5 C s 80 -0.746066 3 O s
14 0.721577 1 O s 268 0.664060 9 H s
249 -0.637373 8 Cl s 51 -0.534233 2 S s
141 -0.527130 5 C pz 140 -0.479562 5 C py
Vector 53 Occ=0.000000D+00 E=-2.004217D-02
MO Center= -4.3D-01, -1.9D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.211738 6 Cl s 249 -0.671667 8 Cl s
268 0.610153 9 H s 139 0.553494 5 C px
141 0.527270 5 C pz 140 -0.488734 5 C py
177 -0.397445 6 Cl py 14 -0.385483 1 O s
137 0.386523 5 C pz 35 0.364821 2 S s
Vector 54 Occ=0.000000D+00 E=-1.487751D-02
MO Center= -7.7D-02, -8.7D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.403977 8 Cl s 138 1.267535 5 C s
175 -1.136991 6 Cl s 212 -1.002195 7 Cl s
139 -0.990801 5 C px 268 0.825296 9 H s
109 -0.766380 4 O s 140 0.763711 5 C py
250 -0.484919 8 Cl px 215 0.434073 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 1.946437D-04
MO Center= -9.3D-01, 1.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.606617 8 Cl s 212 1.487124 7 Cl s
14 -0.945829 1 O s 141 -0.914242 5 C pz
50 -0.904351 2 S pz 139 0.899698 5 C px
80 0.746673 3 O s 138 0.709214 5 C s
140 -0.699895 5 C py 268 0.637268 9 H s
Vector 56 Occ=0.000000D+00 E= 1.544986D-02
MO Center= 2.2D-01, 8.6D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.120251 8 Cl s 139 -2.356734 5 C px
51 -1.992053 2 S s 138 -1.624352 5 C s
140 1.440445 5 C py 250 -1.123357 8 Cl px
175 -1.054077 6 Cl s 134 0.981281 5 C s
53 -0.612259 2 S py 212 -0.493521 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.932477D-02
MO Center= -1.3D+00, -5.6D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.614793 5 C s 139 -2.195384 5 C px
249 1.933823 8 Cl s 175 -1.895601 6 Cl s
52 -1.475279 2 S px 35 1.429151 2 S s
212 -1.127195 7 Cl s 109 -1.005992 4 O s
49 -0.921639 2 S py 140 0.904643 5 C py
Vector 58 Occ=0.000000D+00 E= 3.195694D-02
MO Center= -4.5D-01, -2.0D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.155989 2 S s 268 -0.725218 9 H s
14 -0.707495 1 O s 52 0.592102 2 S px
35 0.588626 2 S s 140 -0.551595 5 C py
48 -0.547096 2 S px 54 -0.548767 2 S pz
49 -0.459541 2 S py 134 -0.434566 5 C s
Vector 59 Occ=0.000000D+00 E= 4.946083D-02
MO Center= 5.6D-01, 2.3D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.928867 7 Cl s 175 -1.728819 6 Cl s
138 -1.480327 5 C s 215 -1.131271 7 Cl pz
178 -1.001111 6 Cl pz 141 -0.990904 5 C pz
177 0.797462 6 Cl py 54 -0.743953 2 S pz
267 0.658256 9 H s 51 0.598353 2 S s
Vector 60 Occ=0.000000D+00 E= 5.739700D-02
MO Center= 3.7D-02, 4.5D-01, 7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.053182 7 Cl s 249 -1.703949 8 Cl s
52 -1.292013 2 S px 139 0.991844 5 C px
141 -0.995932 5 C pz 250 0.974064 8 Cl px
48 0.962394 2 S px 215 -0.929151 7 Cl pz
214 -0.915714 7 Cl py 109 -0.790948 4 O s
Vector 61 Occ=0.000000D+00 E= 6.464576D-02
MO Center= 5.8D-01, -3.4D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.857374 5 C s 51 -5.776886 2 S s
139 -3.988176 5 C px 175 -2.559948 6 Cl s
52 -2.062341 2 S px 212 -1.737983 7 Cl s
14 1.537003 1 O s 249 1.277316 8 Cl s
268 1.066372 9 H s 80 0.928646 3 O s
Vector 62 Occ=0.000000D+00 E= 7.026839D-02
MO Center= -9.7D-01, -8.3D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.710744 2 S s 138 -2.208979 5 C s
53 -1.919735 2 S py 249 1.901003 8 Cl s
268 -1.673105 9 H s 140 1.113665 5 C py
80 -1.104361 3 O s 14 -1.076874 1 O s
139 -0.952740 5 C px 54 -0.812534 2 S pz
Vector 63 Occ=0.000000D+00 E= 7.961447D-02
MO Center= -2.5D-01, 5.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.038253 5 C s 140 3.910202 5 C py
175 -2.954123 6 Cl s 212 -2.816874 7 Cl s
134 -1.732427 5 C s 178 -1.575125 6 Cl pz
215 1.508322 7 Cl pz 53 -1.438034 2 S py
51 0.959898 2 S s 110 0.734016 4 O px
Vector 64 Occ=0.000000D+00 E= 8.330039D-02
MO Center= -1.0D+00, -1.8D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.112399 5 C s 51 -5.206620 2 S s
268 2.211655 9 H s 175 -2.110732 6 Cl s
53 1.909459 2 S py 212 -1.835057 7 Cl s
54 -1.823471 2 S pz 14 1.507141 1 O s
140 1.398632 5 C py 50 1.360113 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.287526D-02
MO Center= -1.9D-01, -2.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.605734 5 C s 51 -4.447887 2 S s
175 -2.190167 6 Cl s 52 -2.159271 2 S px
249 -1.751780 8 Cl s 80 1.556975 3 O s
267 -1.287869 9 H s 14 1.157683 1 O s
251 -1.118522 8 Cl py 141 -1.025518 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.929485D-02
MO Center= 5.7D-01, -3.0D-02, 1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.298051 7 Cl s 138 2.111977 5 C s
141 2.063723 5 C pz 175 1.914247 6 Cl s
249 -1.392676 8 Cl s 268 -1.359140 9 H s
51 1.264542 2 S s 53 -1.151658 2 S py
139 1.095194 5 C px 52 -0.712767 2 S px
Vector 67 Occ=0.000000D+00 E= 1.085034D-01
MO Center= 9.5D-01, 2.9D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.770627 8 Cl s 138 9.514247 5 C s
139 9.195021 5 C px 51 6.794897 2 S s
175 -5.536650 6 Cl s 141 -3.509542 5 C pz
140 3.065315 5 C py 52 2.241275 2 S px
251 -2.095543 8 Cl py 250 2.056654 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.091656D-01
MO Center= 5.3D-01, 1.3D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.780843 5 C s 212 -7.039282 7 Cl s
141 5.789784 5 C pz 249 -4.515515 8 Cl s
139 3.911737 5 C px 175 2.350256 6 Cl s
54 -1.984742 2 S pz 215 1.914419 7 Cl pz
252 -1.914565 8 Cl pz 213 -1.378247 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.130156D-01
MO Center= 1.1D+00, 2.3D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.033467 5 C s 175 -7.245307 6 Cl s
212 -5.740512 7 Cl s 140 3.941341 5 C py
215 2.394935 7 Cl pz 51 -2.225758 2 S s
178 -2.196881 6 Cl pz 139 -2.180706 5 C px
177 1.626984 6 Cl py 267 1.398222 9 H s
Vector 70 Occ=0.000000D+00 E= 1.210254D-01
MO Center= 9.0D-01, -7.0D-02, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.161938 5 C s 212 -7.504329 7 Cl s
140 3.251118 5 C py 175 -2.955377 6 Cl s
141 2.698877 5 C pz 249 -2.596726 8 Cl s
51 2.355030 2 S s 213 1.927771 7 Cl px
252 -1.866880 8 Cl pz 215 1.852694 7 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.235660D-01
MO Center= 4.9D-01, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.857635 7 Cl s 138 -7.059972 5 C s
141 -5.753485 5 C pz 214 -2.788292 7 Cl py
177 1.964682 6 Cl py 178 1.558638 6 Cl pz
140 -1.316574 5 C py 175 -1.233650 6 Cl s
249 1.197483 8 Cl s 139 -0.905700 5 C px
Vector 72 Occ=0.000000D+00 E= 1.284610D-01
MO Center= 3.1D-02, 7.2D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.793211 5 C s 175 -11.830403 6 Cl s
212 -5.866585 7 Cl s 140 5.472082 5 C py
51 2.867838 2 S s 141 -2.577311 5 C pz
178 -2.455942 6 Cl pz 177 2.354856 6 Cl py
215 2.233219 7 Cl pz 176 1.752705 6 Cl px
Vector 73 Occ=0.000000D+00 E= 1.338643D-01
MO Center= 5.1D-01, -2.1D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.042003 5 C s 249 -10.985923 8 Cl s
212 -7.178931 7 Cl s 175 -6.241118 6 Cl s
139 3.634129 5 C px 250 3.107904 8 Cl px
109 -2.414194 4 O s 51 1.982103 2 S s
178 -1.759858 6 Cl pz 214 1.647796 7 Cl py
Vector 74 Occ=0.000000D+00 E= 1.459741D-01
MO Center= 5.9D-01, 3.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.341740 5 C s 249 -6.393953 8 Cl s
139 5.017130 5 C px 140 -3.331017 5 C py
51 -3.048315 2 S s 175 -2.486626 6 Cl s
212 -2.338217 7 Cl s 141 -2.315212 5 C pz
14 1.714330 1 O s 215 1.472814 7 Cl pz
Vector 75 Occ=0.000000D+00 E= 1.571322D-01
MO Center= 2.7D-01, 5.7D-02, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.638257 5 C s 249 -11.511398 8 Cl s
250 3.427918 8 Cl px 139 3.379645 5 C px
140 -2.888643 5 C py 175 2.761043 6 Cl s
212 -2.396932 7 Cl s 159 -1.986480 6 Cl s
178 1.822710 6 Cl pz 233 1.665446 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.764923D-01
MO Center= -2.2D-01, 1.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 14.975550 8 Cl s 212 -12.026226 7 Cl s
139 -6.955579 5 C px 141 6.281082 5 C pz
138 -6.128592 5 C s 140 5.023322 5 C py
51 4.804900 2 S s 250 -3.914774 8 Cl px
215 3.345682 7 Cl pz 175 2.791344 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.848091D-01
MO Center= -1.3D+00, -6.8D-01, 8.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.563465 5 C s 212 -10.268297 7 Cl s
249 -9.843275 8 Cl s 139 4.708282 5 C px
140 4.283333 5 C py 175 -4.004704 6 Cl s
35 -3.978659 2 S s 51 -3.286258 2 S s
14 2.750300 1 O s 215 2.682261 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.939866D-01
MO Center= -9.6D-01, -2.1D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 36.134832 5 C s 175 -21.871498 6 Cl s
212 -9.902427 7 Cl s 140 9.261266 5 C py
139 -6.972293 5 C px 51 -4.969701 2 S s
178 -4.685380 6 Cl pz 177 3.756424 6 Cl py
109 -3.566063 4 O s 215 2.492487 7 Cl pz
Vector 79 Occ=0.000000D+00 E= 1.997450D-01
MO Center= -6.6D-02, 6.2D-02, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.313263 5 C s 139 -12.240327 5 C px
212 -9.290541 7 Cl s 175 -6.983880 6 Cl s
109 -6.209947 4 O s 249 5.902681 8 Cl s
51 -4.249575 2 S s 140 3.370558 5 C py
35 2.165849 2 S s 141 2.169673 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.250318D-01
MO Center= -1.7D+00, -9.7D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.689056 8 Cl s 140 5.051252 5 C py
138 4.571953 5 C s 212 -3.648863 7 Cl s
139 -3.567243 5 C px 51 -3.187737 2 S s
175 -2.720291 6 Cl s 80 -2.198113 3 O s
52 -2.033431 2 S px 35 1.845998 2 S s
Vector 81 Occ=0.000000D+00 E= 2.292319D-01
MO Center= -1.4D+00, -2.8D-01, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.010805 5 C s 175 -10.438133 6 Cl s
212 -10.070801 7 Cl s 249 -8.270101 8 Cl s
140 6.163188 5 C py 109 -4.720554 4 O s
35 4.492391 2 S s 52 -2.605919 2 S px
215 2.562698 7 Cl pz 111 -2.544482 4 O py
Vector 82 Occ=0.000000D+00 E= 2.335337D-01
MO Center= -1.1D+00, -6.2D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.877078 5 C s 212 -15.859821 7 Cl s
175 -12.908284 6 Cl s 140 7.799954 5 C py
134 -4.862548 5 C s 139 -4.098993 5 C px
215 3.595879 7 Cl pz 51 -3.346714 2 S s
178 -2.850433 6 Cl pz 141 2.403412 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.424197D-01
MO Center= -1.6D+00, -8.1D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.107345 8 Cl s 139 -10.114797 5 C px
51 -5.113544 2 S s 138 -4.425636 5 C s
109 -2.623092 4 O s 134 2.558893 5 C s
141 2.444478 5 C pz 267 2.415118 9 H s
80 -2.391103 3 O s 250 -2.329528 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.584337D-01
MO Center= -2.3D+00, -1.2D-01, -8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.012384 5 C s 212 -6.674872 7 Cl s
249 -5.398814 8 Cl s 51 -5.087809 2 S s
110 -4.026932 4 O px 48 -3.999859 2 S px
175 -2.712196 6 Cl s 109 2.515356 4 O s
139 2.016922 5 C px 49 1.929467 2 S py
Vector 85 Occ=0.000000D+00 E= 2.624569D-01
MO Center= -1.5D+00, -7.7D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.780252 5 C s 139 -9.625346 5 C px
175 -9.562483 6 Cl s 212 -9.598673 7 Cl s
249 8.738450 8 Cl s 51 -8.555431 2 S s
140 6.907218 5 C py 267 3.919741 9 H s
80 -3.773697 3 O s 48 -3.439912 2 S px
Vector 86 Occ=0.000000D+00 E= 2.778843D-01
MO Center= -1.0D+00, -3.7D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.424157 5 C s 175 -6.811177 6 Cl s
212 -6.255345 7 Cl s 249 -4.321087 8 Cl s
140 3.607020 5 C py 80 -2.698373 3 O s
53 2.556333 2 S py 267 2.309598 9 H s
49 -2.253378 2 S py 35 2.222278 2 S s
Vector 87 Occ=0.000000D+00 E= 2.868085D-01
MO Center= -1.0D+00, -8.2D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.618375 5 C s 249 -16.681232 8 Cl s
51 -12.399355 2 S s 14 5.734460 1 O s
109 -5.240844 4 O s 175 -5.155527 6 Cl s
212 -4.948958 7 Cl s 140 -4.832704 5 C py
250 4.467612 8 Cl px 139 3.764145 5 C px
Vector 88 Occ=0.000000D+00 E= 2.913369D-01
MO Center= -5.3D-01, -9.5D-01, -7.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 9.520166 6 Cl s 141 8.872672 5 C pz
212 -5.907228 7 Cl s 138 -5.797896 5 C s
14 4.601094 1 O s 50 3.393514 2 S pz
80 -3.324116 3 O s 112 -2.817543 4 O pz
139 2.319135 5 C px 177 -2.291349 6 Cl py
Vector 89 Occ=0.000000D+00 E= 3.071669D-01
MO Center= -6.4D-01, -4.4D-01, -4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.249422 5 C s 212 -8.398253 7 Cl s
175 -4.774844 6 Cl s 109 -4.709469 4 O s
14 -3.323214 1 O s 110 -3.232255 4 O px
249 -3.018318 8 Cl s 80 -2.735670 3 O s
51 2.575598 2 S s 141 2.479192 5 C pz
Vector 90 Occ=0.000000D+00 E= 3.130961D-01
MO Center= -1.2D+00, -8.7D-01, 9.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.122997 5 C s 249 -10.675222 8 Cl s
212 -5.182607 7 Cl s 109 -4.884700 4 O s
139 3.391474 5 C px 175 -3.322999 6 Cl s
267 2.818459 9 H s 250 2.549610 8 Cl px
49 2.290668 2 S py 53 -1.983199 2 S py
Vector 91 Occ=0.000000D+00 E= 3.206570D-01
MO Center= -3.0D-01, 2.3D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.250725 5 C s 175 -13.068841 6 Cl s
212 -9.920021 7 Cl s 14 -6.673324 1 O s
50 -6.154239 2 S pz 51 -4.827408 2 S s
249 -3.972064 8 Cl s 140 3.861807 5 C py
109 -3.444406 4 O s 139 -3.235806 5 C px
Vector 92 Occ=0.000000D+00 E= 3.351439D-01
MO Center= -7.9D-01, -2.6D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.163375 5 C s 80 -11.022165 3 O s
175 -6.430549 6 Cl s 212 -5.499899 7 Cl s
14 4.462412 1 O s 267 2.941943 9 H s
109 -2.888036 4 O s 50 2.836245 2 S pz
83 2.804926 3 O pz 141 -2.590433 5 C pz
Vector 93 Occ=0.000000D+00 E= 3.397285D-01
MO Center= 4.4D-01, 1.1D-01, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.914405 3 O s 51 -5.372740 2 S s
140 -4.244628 5 C py 139 3.938162 5 C px
14 3.621595 1 O s 212 3.408823 7 Cl s
249 -2.663763 8 Cl s 233 -2.437257 8 Cl s
49 2.364176 2 S py 267 -1.944777 9 H s
Vector 94 Occ=0.000000D+00 E= 3.482714D-01
MO Center= 3.6D-02, 4.0D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.655526 5 C s 175 -10.504841 6 Cl s
212 -7.628088 7 Cl s 139 -5.539325 5 C px
140 4.919341 5 C py 14 -4.522513 1 O s
50 -3.659719 2 S pz 178 -3.518763 6 Cl pz
80 -3.237367 3 O s 141 2.900197 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.575046D-01
MO Center= -2.9D-01, 1.8D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.979648 5 C s 212 -14.156976 7 Cl s
175 -10.037079 6 Cl s 139 -8.919641 5 C px
109 -8.088979 4 O s 140 7.978970 5 C py
249 5.111331 8 Cl s 134 -4.436464 5 C s
141 3.982607 5 C pz 49 -3.558295 2 S py
Vector 96 Occ=0.000000D+00 E= 3.773452D-01
MO Center= 3.5D-01, -5.2D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.547360 5 C s 51 -6.349578 2 S s
14 6.179859 1 O s 249 -5.713251 8 Cl s
141 -4.040368 5 C pz 109 -3.891795 4 O s
175 -3.818244 6 Cl s 134 2.755448 5 C s
212 2.469765 7 Cl s 80 2.385917 3 O s
Vector 97 Occ=0.000000D+00 E= 3.875057D-01
MO Center= 2.2D-02, 6.5D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.482189 5 C s 134 11.122945 5 C s
212 -8.703227 7 Cl s 109 -5.716487 4 O s
175 -5.432577 6 Cl s 159 -3.681332 6 Cl s
130 -3.071599 5 C s 249 -2.914626 8 Cl s
51 -2.543855 2 S s 139 -2.453809 5 C px
Vector 98 Occ=0.000000D+00 E= 3.970493D-01
MO Center= -6.3D-01, 6.7D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.132901 5 C s 175 -11.845674 6 Cl s
212 -7.484593 7 Cl s 109 -7.443779 4 O s
139 -7.032407 5 C px 140 4.373721 5 C py
134 4.107027 5 C s 80 3.120298 3 O s
267 -2.907381 9 H s 14 -2.505963 1 O s
Vector 99 Occ=0.000000D+00 E= 4.009375D-01
MO Center= 3.8D-01, 3.2D-02, -5.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.865234 5 C s 175 -5.973769 6 Cl s
134 4.634282 5 C s 109 -4.532385 4 O s
141 -4.165313 5 C pz 14 2.751566 1 O s
196 -2.225920 7 Cl s 249 -2.233003 8 Cl s
233 -2.082558 8 Cl s 140 1.555472 5 C py
Vector 100 Occ=0.000000D+00 E= 4.090430D-01
MO Center= 5.1D-02, 4.0D-01, 6.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.138048 5 C s 212 -6.926629 7 Cl s
80 -4.508164 3 O s 139 -4.173485 5 C px
175 -3.578984 6 Cl s 109 -2.139612 4 O s
141 1.866411 5 C pz 140 1.786071 5 C py
49 -1.746023 2 S py 249 1.704057 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.254189D-01
MO Center= 1.9D+00, 8.6D-03, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.313494 5 C s 212 -2.428021 7 Cl s
14 1.853194 1 O s 248 1.828263 8 Cl pz
137 -1.796650 5 C pz 159 -1.576117 6 Cl s
134 1.551997 5 C s 249 -1.539038 8 Cl s
109 -1.513647 4 O s 80 -1.434094 3 O s
Vector 102 Occ=0.000000D+00 E= 4.276781D-01
MO Center= 1.7D+00, 7.0D-02, -2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.462480 5 C s 249 -2.722305 8 Cl s
51 -1.896931 2 S s 139 1.854820 5 C px
159 -1.812426 6 Cl s 247 -1.637956 8 Cl py
233 -1.577304 8 Cl s 14 1.563130 1 O s
105 1.507828 4 O s 196 -1.489312 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.339745D-01
MO Center= 1.1D+00, 2.0D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.171458 5 C s 134 5.153460 5 C s
249 -4.968731 8 Cl s 139 2.892745 5 C px
212 -2.607620 7 Cl s 175 -1.544220 6 Cl s
35 -1.525168 2 S s 267 1.527106 9 H s
130 -1.504018 5 C s 110 -1.121704 4 O px
Vector 104 Occ=0.000000D+00 E= 4.358622D-01
MO Center= 1.3D+00, 6.5D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.685785 8 Cl s 213 1.540291 7 Cl px
209 -1.438185 7 Cl px 138 -1.398258 5 C s
80 -1.201605 3 O s 139 -1.112039 5 C px
252 -1.045425 8 Cl pz 248 0.829873 8 Cl pz
250 -0.774139 8 Cl px 233 -0.742950 8 Cl s
Vector 105 Occ=0.000000D+00 E= 4.375529D-01
MO Center= 6.4D-01, 6.7D-01, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.553250 8 Cl s 249 -2.262852 8 Cl s
110 1.875807 4 O px 51 1.828484 2 S s
139 1.484410 5 C px 250 1.189672 8 Cl px
135 -1.160689 5 C px 174 -1.093098 6 Cl pz
141 -1.033253 5 C pz 80 1.011887 3 O s
Vector 106 Occ=0.000000D+00 E= 4.465432D-01
MO Center= 5.0D-01, 9.6D-01, 3.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.193554 2 S s 138 -3.184880 5 C s
249 2.920694 8 Cl s 14 -2.344792 1 O s
134 -2.342330 5 C s 139 -1.964054 5 C px
212 1.921381 7 Cl s 196 -1.557195 7 Cl s
51 1.471108 2 S s 210 -1.438094 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.649197D-01
MO Center= 4.4D-02, 4.8D-01, -8.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.746819 8 Cl s 139 -7.163735 5 C px
138 -7.018182 5 C s 14 -6.599181 1 O s
134 -4.300874 5 C s 35 4.204787 2 S s
80 -3.727109 3 O s 49 -2.948432 2 S py
109 2.960068 4 O s 48 -2.470005 2 S px
Vector 108 Occ=0.000000D+00 E= 4.696626D-01
MO Center= 7.1D-01, 3.9D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.242011 8 Cl s 139 -5.178318 5 C px
80 -5.016488 3 O s 212 -2.483397 7 Cl s
267 2.110372 9 H s 49 -1.943563 2 S py
134 -1.874694 5 C s 138 -1.698474 5 C s
83 1.600295 3 O pz 35 1.586594 2 S s
Vector 109 Occ=0.000000D+00 E= 4.769889D-01
MO Center= 9.2D-01, 8.7D-01, -4.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.471105 8 Cl s 159 3.413774 6 Cl s
35 -3.383603 2 S s 175 -3.241858 6 Cl s
196 2.836894 7 Cl s 51 2.282035 2 S s
212 -2.246738 7 Cl s 138 -1.524022 5 C s
80 1.281614 3 O s 158 -1.265261 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.821619D-01
MO Center= 3.1D-01, -1.3D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.573521 5 C s 175 -6.270941 6 Cl s
140 5.618902 5 C py 14 -5.405707 1 O s
249 4.996926 8 Cl s 212 -4.797682 7 Cl s
139 -2.809411 5 C px 50 -2.581758 2 S pz
35 2.108958 2 S s 233 -1.936120 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.916956D-01
MO Center= 6.0D-01, 2.0D-02, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.976701 5 C s 212 -10.242842 7 Cl s
140 5.712013 5 C py 175 -5.636664 6 Cl s
80 -5.091239 3 O s 233 -3.261659 8 Cl s
249 3.159714 8 Cl s 134 -2.717766 5 C s
267 2.254672 9 H s 141 2.094663 5 C pz
Vector 112 Occ=0.000000D+00 E= 4.990634D-01
MO Center= 5.2D-01, -2.9D-02, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 4.131199 7 Cl s 80 3.939177 3 O s
138 -3.606109 5 C s 35 -3.076147 2 S s
50 -2.907068 2 S pz 14 -2.610889 1 O s
109 2.475506 4 O s 159 2.164139 6 Cl s
175 -1.968591 6 Cl s 139 1.631853 5 C px
Vector 113 Occ=0.000000D+00 E= 5.199414D-01
MO Center= -5.0D-01, -7.6D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.995570 5 C s 51 -11.357226 2 S s
175 -9.465696 6 Cl s 212 -9.125057 7 Cl s
139 -7.733033 5 C px 35 -6.017821 2 S s
140 5.237792 5 C py 196 -4.594438 7 Cl s
159 -4.384238 6 Cl s 109 -3.961175 4 O s
center of mass
--------------
x = -0.05256174 y = 0.04015894 z = -0.06319162
moments of inertia (a.u.)
------------------
1385.298641527347 -435.789695061652 37.796679599358
-435.789695061652 2575.574779924295 56.849841411091
37.796679599358 56.849841411091 2537.374543155831
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.482783 5.062394 5.062394 -10.607571
1 0 1 0 -0.430932 -0.209202 -0.209202 -0.012527
1 0 0 1 0.443093 2.818891 2.818891 -5.194689
2 2 0 0 -53.262538 -491.654130 -491.654130 930.045722
2 1 1 0 1.114601 -112.805928 -112.805928 226.726456
2 1 0 1 -2.651426 9.509803 9.509803 -21.671032
2 0 2 0 -50.505583 -195.627391 -195.627391 340.749200
2 0 1 1 -1.809533 15.216668 15.216668 -32.242868
2 0 0 2 -56.824047 -203.493901 -203.493901 350.163755
Line search:
step= 1.00 grad=-5.4D-05 hess= 1.8D-05 energy= -2043.316102 mode=downhill
new step= 1.53 predicted energy= -2043.316107
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43148793 -0.89606065 -1.17791017
2 S 16.0000 -1.89873003 -0.37895547 0.06171130
3 O 8.0000 -2.20297060 -1.45048291 1.23649371
4 O 8.0000 -0.14822931 -0.81556608 -0.03208911
5 C 6.0000 0.75339793 0.17697466 -0.06949053
6 Cl 17.0000 0.39333953 1.39876187 -1.37924142
7 Cl 17.0000 0.83148938 1.08953880 1.51183521
8 Cl 17.0000 2.35208542 -0.56570377 -0.38885534
9 H 1.0000 -2.20792848 -2.35283175 0.87447911
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.4915481458
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.4335181074 0.0623586504 -5.1014556567
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 226.3
Time prior to 1st pass: 226.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3160339156 -2.83D+03 1.44D-04 3.86D-04 227.3
d= 0,ls=0.0,diis 2 -2043.3161061514 -7.22D-05 3.54D-05 1.81D-05 228.4
d= 0,ls=0.0,diis 3 -2043.3161011348 5.02D-06 2.23D-05 7.65D-05 229.4
d= 0,ls=0.0,diis 4 -2043.3161082012 -7.07D-06 5.40D-06 1.63D-06 230.4
d= 0,ls=0.0,diis 5 -2043.3161083360 -1.35D-07 1.46D-06 2.46D-07 231.4
Total DFT energy = -2043.316108335954
One electron energy = -4376.906907049079
Coulomb energy = 1693.116328771353
Exchange-Corr. energy = -142.017078204007
Nuclear repulsion energy = 782.491548145778
Numeric. integr. density = 97.999997414257
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093624D+00
MO Center= -1.9D+00, -3.8D-01, 6.3D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.632547 2 S py 37 0.338795 2 S py
41 0.314773 2 S pz 38 0.168659 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174065D+00
MO Center= -1.7D+00, -9.3D-01, 9.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331713 2 S s 72 0.298005 3 O s
6 0.260614 1 O s 101 0.220860 4 O s
76 0.185086 3 O s 33 -0.183989 2 S s
10 0.166497 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113452D+00
MO Center= -4.3D-01, -6.6D-01, 9.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426517 4 O s 105 0.274252 4 O s
130 0.229522 5 C s 72 -0.220429 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078854D+00
MO Center= -2.2D+00, -1.1D+00, -2.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389210 1 O s 72 -0.373136 3 O s
76 -0.226027 3 O s 10 0.219400 1 O s
Vector 28 Occ=2.000000D+00 E=-9.184159D-01
MO Center= 9.7D-01, 3.1D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.354388 8 Cl s 158 0.308931 6 Cl s
195 0.298268 7 Cl s 130 0.266649 5 C s
101 -0.200936 4 O s 231 -0.200547 8 Cl s
157 -0.172941 6 Cl s 194 -0.167242 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527779D-01
MO Center= 1.4D+00, 2.2D-01, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.539057 8 Cl s 158 -0.393477 6 Cl s
231 -0.296570 8 Cl s 195 -0.231504 7 Cl s
157 0.218763 6 Cl s 233 0.189577 8 Cl s
230 -0.163728 8 Cl s 159 -0.150508 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.462638D-01
MO Center= 6.9D-01, 1.0D+00, 3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.548460 7 Cl s 158 -0.440599 6 Cl s
194 -0.305222 7 Cl s 157 0.245333 6 Cl s
196 0.212085 7 Cl s 159 -0.171816 6 Cl s
193 -0.168705 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.534732D-01
MO Center= -1.4D+00, -8.4D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482147 2 S s 33 -0.233156 2 S s
6 -0.218419 1 O s 232 0.168439 8 Cl s
10 -0.165459 1 O s 74 0.163211 3 O py
35 0.152278 2 S s
Vector 32 Occ=2.000000D+00 E=-6.562159D-01
MO Center= -5.1D-01, -5.7D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321731 5 C s 232 -0.200266 8 Cl s
74 0.176662 3 O py 102 0.164173 4 O px
195 -0.161444 7 Cl s 45 -0.155417 2 S px
Vector 33 Occ=2.000000D+00 E=-5.862087D-01
MO Center= -5.9D-01, -1.5D-01, -2.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.258196 5 C s 138 -0.232681 5 C s
158 -0.196218 6 Cl s 34 0.178450 2 S s
74 -0.178023 3 O py 10 -0.150017 1 O s
Vector 34 Occ=2.000000D+00 E=-5.502235D-01
MO Center= -9.6D-01, -3.9D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.282299 5 C s 10 -0.228650 1 O s
34 0.207188 2 S s 6 -0.169212 1 O s
46 0.155948 2 S py 35 0.150981 2 S s
130 -0.150992 5 C s
Vector 35 Occ=2.000000D+00 E=-5.364528D-01
MO Center= -7.6D-01, -7.1D-01, -3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.205303 5 C s 46 -0.186581 2 S py
10 -0.175479 1 O s 75 -0.160196 3 O pz
243 -0.155518 8 Cl px 9 0.153088 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.174486D-01
MO Center= 3.4D-01, 2.8D-01, 7.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240760 5 C pz 104 0.198533 4 O pz
108 0.175419 4 O pz 170 0.175544 6 Cl py
208 -0.153532 7 Cl pz 129 0.151812 5 C pz
207 -0.152302 7 Cl py
Vector 37 Occ=2.000000D+00 E=-5.014285D-01
MO Center= -6.8D-01, -6.8D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.216621 3 O pz 46 0.200803 2 S py
243 -0.177320 8 Cl px 131 0.168706 5 C px
79 0.167817 3 O pz 76 0.154058 3 O s
Vector 38 Occ=2.000000D+00 E=-4.548060D-01
MO Center= -7.4D-01, -5.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.200221 4 O s 45 -0.178242 2 S px
138 -0.179127 5 C s 73 -0.173405 3 O px
243 0.159754 8 Cl px 77 -0.154919 3 O px
132 0.154494 5 C py 101 0.152121 4 O s
Vector 39 Occ=2.000000D+00 E=-4.439434D-01
MO Center= -2.0D+00, -6.9D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.262183 1 O px 11 0.219694 1 O px
46 -0.195692 2 S py 3 0.177992 1 O px
76 0.158592 3 O s 47 -0.154305 2 S pz
Vector 40 Occ=2.000000D+00 E=-4.165875D-01
MO Center= -1.3D+00, -8.7D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.309932 3 O px 77 0.288649 3 O px
69 0.213026 3 O px 138 0.183991 5 C s
Vector 41 Occ=2.000000D+00 E=-3.931867D-01
MO Center= -4.6D-01, -3.3D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.172195 6 Cl px 244 0.159922 8 Cl py
9 0.158646 1 O pz 104 0.158229 4 O pz
208 0.153130 7 Cl pz 108 0.150585 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.717029D-01
MO Center= 6.5D-01, -1.5D-02, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324451 7 Cl px 197 -0.203650 7 Cl px
209 0.200115 7 Cl px 243 0.199055 8 Cl px
244 0.180047 8 Cl py 245 0.180346 8 Cl pz
203 0.153256 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.653578D-01
MO Center= -3.8D-01, -2.6D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.256160 6 Cl px 245 -0.211399 8 Cl pz
8 0.162880 1 O py 160 -0.160106 6 Cl px
172 0.157469 6 Cl px 12 0.156119 1 O py
7 0.153674 1 O px 138 -0.154408 5 C s
Vector 44 Occ=2.000000D+00 E=-3.613346D-01
MO Center= 5.6D-01, 1.0D+00, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.348438 6 Cl py 207 0.339393 7 Cl py
161 -0.217271 6 Cl py 198 -0.211413 7 Cl py
173 0.208718 6 Cl py 210 0.206342 7 Cl py
167 0.163728 6 Cl py 204 0.159202 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.477312D-01
MO Center= 3.6D-01, -1.4D-02, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.252082 8 Cl pz 171 0.250538 6 Cl pz
104 0.235985 4 O pz 108 0.233413 4 O pz
208 0.233293 7 Cl pz 248 0.168787 8 Cl pz
100 0.162907 4 O pz 162 -0.158910 6 Cl pz
236 -0.156114 8 Cl pz 175 0.154949 6 Cl s
Vector 46 Occ=2.000000D+00 E=-3.334070D-01
MO Center= 1.4D-01, 2.9D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.331828 6 Cl px 244 -0.264149 8 Cl py
172 0.226251 6 Cl px 206 0.212107 7 Cl px
160 -0.204610 6 Cl px 247 -0.173326 8 Cl py
35 0.169014 2 S s 235 0.162871 8 Cl py
34 0.160793 2 S s 8 -0.157666 1 O py
Vector 47 Occ=2.000000D+00 E=-3.279805D-01
MO Center= 3.6D-01, -4.3D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.332243 8 Cl py 35 0.222012 2 S s
247 0.221897 8 Cl py 243 0.212946 8 Cl px
235 -0.203725 8 Cl py 8 -0.174129 1 O py
12 -0.172608 1 O py 106 0.158343 4 O px
241 0.155004 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.244907D-01
MO Center= 6.3D-01, 6.3D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.289071 7 Cl px 169 -0.225564 6 Cl px
245 -0.220167 8 Cl pz 207 0.205865 7 Cl py
209 0.201540 7 Cl px 170 -0.184886 6 Cl py
197 -0.178355 7 Cl px 108 0.172715 4 O pz
104 0.162961 4 O pz 172 -0.157158 6 Cl px
Vector 49 Occ=2.000000D+00 E=-3.170952D-01
MO Center= 1.1D+00, 7.5D-01, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.309029 8 Cl pz 207 0.277768 7 Cl py
171 -0.253524 6 Cl pz 170 -0.221416 6 Cl py
248 0.212763 8 Cl pz 206 -0.209791 7 Cl px
210 0.189098 7 Cl py 236 -0.188084 8 Cl pz
174 -0.177229 6 Cl pz 198 -0.169975 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.375684D-02
MO Center= -1.4D+00, -1.7D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.443928 5 C s 48 -0.750093 2 S px
175 -0.654085 6 Cl s 212 -0.569946 7 Cl s
45 -0.500732 2 S px 80 -0.421717 3 O s
109 0.375822 4 O s 140 0.335983 5 C py
42 -0.242707 2 S px 110 -0.227635 4 O px
Vector 51 Occ=0.000000D+00 E=-6.708942D-02
MO Center= 1.0D+00, 3.4D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.995410 5 C s 249 -1.529427 8 Cl s
175 -1.318873 6 Cl s 212 -1.315640 7 Cl s
134 0.753019 5 C s 139 0.591980 5 C px
140 0.473876 5 C py 130 0.468660 5 C s
250 0.442386 8 Cl px 215 0.432830 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.997854D-02
MO Center= -1.4D+00, -8.3D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.100189 7 Cl s 138 -0.819953 5 C s
50 0.779516 2 S pz 80 -0.749638 3 O s
14 0.723329 1 O s 268 0.654079 9 H s
249 -0.630869 8 Cl s 51 -0.525518 2 S s
141 -0.519098 5 C pz 140 -0.490312 5 C py
Vector 53 Occ=0.000000D+00 E=-1.985437D-02
MO Center= -4.3D-01, -1.8D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.233691 6 Cl s 249 -0.690585 8 Cl s
268 0.605788 9 H s 139 0.566700 5 C px
141 0.525339 5 C pz 140 -0.504312 5 C py
177 -0.399211 6 Cl py 14 -0.396444 1 O s
137 0.383702 5 C pz 35 0.367300 2 S s
Vector 54 Occ=0.000000D+00 E=-1.507473D-02
MO Center= -1.2D-01, -9.0D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.364553 8 Cl s 138 1.321770 5 C s
175 -1.142022 6 Cl s 212 -1.009719 7 Cl s
139 -0.976097 5 C px 268 0.837753 9 H s
109 -0.764111 4 O s 140 0.759897 5 C py
250 -0.472012 8 Cl px 215 0.436507 7 Cl pz
Vector 55 Occ=0.000000D+00 E= 1.772516D-04
MO Center= -9.0D-01, 1.3D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.594147 8 Cl s 212 1.515199 7 Cl s
14 -0.933785 1 O s 141 -0.923042 5 C pz
139 0.898196 5 C px 50 -0.893290 2 S pz
80 0.743230 3 O s 140 -0.706514 5 C py
138 0.669447 5 C s 268 0.636037 9 H s
Vector 56 Occ=0.000000D+00 E= 1.539117D-02
MO Center= 2.1D-01, 8.6D-01, 9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.091166 8 Cl s 139 -2.339876 5 C px
51 -1.983389 2 S s 138 -1.625466 5 C s
140 1.425897 5 C py 250 -1.114533 8 Cl px
175 -1.045615 6 Cl s 134 0.983218 5 C s
53 -0.612941 2 S py 54 -0.486737 2 S pz
Vector 57 Occ=0.000000D+00 E= 2.932092D-02
MO Center= -1.3D+00, -5.7D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.662346 5 C s 139 -2.196453 5 C px
249 1.913492 8 Cl s 175 -1.882259 6 Cl s
35 1.449524 2 S s 52 -1.453972 2 S px
212 -1.138850 7 Cl s 109 -1.020572 4 O s
49 -0.938624 2 S py 140 0.876585 5 C py
Vector 58 Occ=0.000000D+00 E= 3.178928D-02
MO Center= -4.1D-01, -1.9D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.150688 2 S s 268 -0.700041 9 H s
14 -0.691367 1 O s 52 0.644538 2 S px
140 -0.587044 5 C py 48 -0.558175 2 S px
54 -0.552917 2 S pz 35 0.536625 2 S s
250 0.451638 8 Cl px 134 -0.448101 5 C s
Vector 59 Occ=0.000000D+00 E= 4.947112D-02
MO Center= 5.6D-01, 2.3D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.912242 7 Cl s 175 -1.732299 6 Cl s
138 -1.469349 5 C s 215 -1.114867 7 Cl pz
178 -1.004451 6 Cl pz 141 -0.987992 5 C pz
177 0.798308 6 Cl py 54 -0.751583 2 S pz
267 0.659940 9 H s 51 0.605705 2 S s
Vector 60 Occ=0.000000D+00 E= 5.740536D-02
MO Center= 5.0D-02, 4.5D-01, 8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.058656 7 Cl s 249 -1.710914 8 Cl s
52 -1.287039 2 S px 139 0.996693 5 C px
141 -0.993775 5 C pz 250 0.975871 8 Cl px
48 0.962713 2 S px 215 -0.935837 7 Cl pz
214 -0.922208 7 Cl py 109 -0.790380 4 O s
Vector 61 Occ=0.000000D+00 E= 6.460941D-02
MO Center= 5.8D-01, -3.4D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.897858 5 C s 51 -5.789477 2 S s
139 -3.990401 5 C px 175 -2.557123 6 Cl s
52 -2.059579 2 S px 212 -1.764412 7 Cl s
14 1.549470 1 O s 249 1.269690 8 Cl s
268 1.066814 9 H s 80 0.911616 3 O s
Vector 62 Occ=0.000000D+00 E= 7.028929D-02
MO Center= -9.8D-01, -8.2D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.655644 2 S s 138 -2.098442 5 C s
53 -1.908673 2 S py 249 1.851754 8 Cl s
268 -1.663290 9 H s 140 1.123581 5 C py
80 -1.096092 3 O s 14 -1.056312 1 O s
139 -0.937363 5 C px 54 -0.836589 2 S pz
Vector 63 Occ=0.000000D+00 E= 7.955825D-02
MO Center= -2.5D-01, 5.6D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.985894 5 C s 140 3.887773 5 C py
175 -2.916442 6 Cl s 212 -2.845450 7 Cl s
134 -1.725294 5 C s 178 -1.573190 6 Cl pz
215 1.499747 7 Cl pz 53 -1.481495 2 S py
51 1.060356 2 S s 110 0.735625 4 O px
Vector 64 Occ=0.000000D+00 E= 8.334371D-02
MO Center= -1.0D+00, -1.9D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.299994 5 C s 51 -5.200266 2 S s
268 2.209556 9 H s 175 -2.144310 6 Cl s
212 -1.927184 7 Cl s 53 1.898747 2 S py
54 -1.785929 2 S pz 14 1.505278 1 O s
140 1.466813 5 C py 50 1.345268 2 S pz
Vector 65 Occ=0.000000D+00 E= 9.297387D-02
MO Center= -1.9D-01, -2.8D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.693268 5 C s 51 -4.465775 2 S s
175 -2.204317 6 Cl s 52 -2.175114 2 S px
249 -1.735249 8 Cl s 80 1.547455 3 O s
267 -1.280951 9 H s 14 1.155744 1 O s
251 -1.117144 8 Cl py 141 -0.992587 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.927798D-02
MO Center= 5.9D-01, -1.9D-02, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.285611 7 Cl s 138 2.090948 5 C s
141 2.045676 5 C pz 175 1.936247 6 Cl s
249 -1.500941 8 Cl s 268 -1.347693 9 H s
51 1.316979 2 S s 139 1.211231 5 C px
53 -1.138210 2 S py 52 -0.692330 2 S px
Vector 67 Occ=0.000000D+00 E= 1.085488D-01
MO Center= 9.7D-01, 3.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.975712 5 C s 249 -9.976180 8 Cl s
139 9.362374 5 C px 51 6.769978 2 S s
175 -5.483389 6 Cl s 141 -3.269109 5 C pz
140 3.071705 5 C py 212 -2.307173 7 Cl s
52 2.221231 2 S px 250 2.109679 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.091030D-01
MO Center= 5.2D-01, 1.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.296334 5 C s 212 -6.917442 7 Cl s
141 5.916534 5 C pz 249 -4.092293 8 Cl s
139 3.540293 5 C px 175 2.609287 6 Cl s
54 -2.006087 2 S pz 252 -1.914032 8 Cl pz
215 1.900691 7 Cl pz 213 -1.344058 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.130382D-01
MO Center= 1.1D+00, 2.3D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.789592 5 C s 175 -7.240376 6 Cl s
212 -5.568096 7 Cl s 140 3.902409 5 C py
215 2.351123 7 Cl pz 51 -2.237991 2 S s
139 -2.219584 5 C px 178 -2.192631 6 Cl pz
177 1.627292 6 Cl py 267 1.400604 9 H s
Vector 70 Occ=0.000000D+00 E= 1.210703D-01
MO Center= 9.0D-01, -6.8D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.924683 5 C s 212 -7.318988 7 Cl s
140 3.202543 5 C py 175 -2.946592 6 Cl s
141 2.580656 5 C pz 249 -2.451381 8 Cl s
51 2.273759 2 S s 213 1.939739 7 Cl px
252 -1.871257 8 Cl pz 215 1.836976 7 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.236199D-01
MO Center= 4.8D-01, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -8.143497 7 Cl s 138 7.410512 5 C s
141 5.877578 5 C pz 214 2.812882 7 Cl py
177 -1.955545 6 Cl py 178 -1.582618 6 Cl pz
140 1.450911 5 C py 249 -1.236923 8 Cl s
175 1.146265 6 Cl s 139 0.917802 5 C px
Vector 72 Occ=0.000000D+00 E= 1.284219D-01
MO Center= 4.4D-02, 7.4D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.879054 5 C s 175 -11.846838 6 Cl s
212 -5.872380 7 Cl s 140 5.464721 5 C py
51 2.863188 2 S s 141 -2.635036 5 C pz
178 -2.464935 6 Cl pz 177 2.347165 6 Cl py
215 2.246415 7 Cl pz 53 1.736185 2 S py
Vector 73 Occ=0.000000D+00 E= 1.336341D-01
MO Center= 5.1D-01, -2.2D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.968046 5 C s 249 -10.886190 8 Cl s
212 -7.212764 7 Cl s 175 -6.240028 6 Cl s
139 3.590431 5 C px 250 3.094425 8 Cl px
109 -2.415004 4 O s 51 1.964553 2 S s
178 -1.763826 6 Cl pz 214 1.652254 7 Cl py
Vector 74 Occ=0.000000D+00 E= 1.459863D-01
MO Center= 5.9D-01, 3.0D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.214577 5 C s 249 -6.339806 8 Cl s
139 5.024363 5 C px 140 -3.374567 5 C py
51 -3.067563 2 S s 175 -2.377606 6 Cl s
212 -2.350171 7 Cl s 141 -2.233482 5 C pz
14 1.729056 1 O s 215 1.460975 7 Cl pz
Vector 75 Occ=0.000000D+00 E= 1.572374D-01
MO Center= 2.8D-01, 6.9D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.530363 5 C s 249 -11.354855 8 Cl s
250 3.390784 8 Cl px 139 3.318674 5 C px
140 -2.860099 5 C py 175 2.852565 6 Cl s
212 -2.531701 7 Cl s 159 -2.011979 6 Cl s
178 1.836682 6 Cl pz 233 1.652921 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.763451D-01
MO Center= -2.1D-01, 5.2D-03, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 15.205929 8 Cl s 212 -11.950505 7 Cl s
139 -7.120535 5 C px 138 -6.200799 5 C s
141 6.181503 5 C pz 140 5.135529 5 C py
51 4.781528 2 S s 250 -3.979008 8 Cl px
215 3.322890 7 Cl pz 175 2.594640 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.849119D-01
MO Center= -1.3D+00, -6.6D-01, 9.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.977683 5 C s 212 -10.541050 7 Cl s
249 -9.652275 8 Cl s 139 4.570379 5 C px
140 4.462357 5 C py 175 -4.273032 6 Cl s
35 -4.001210 2 S s 51 -3.331240 2 S s
14 2.761457 1 O s 215 2.744651 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.939823D-01
MO Center= -9.5D-01, -2.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 36.972534 5 C s 175 -22.177848 6 Cl s
212 -10.129357 7 Cl s 140 9.268572 5 C py
139 -7.362231 5 C px 51 -5.060965 2 S s
178 -4.768179 6 Cl pz 109 -3.828047 4 O s
177 3.802824 6 Cl py 215 2.536792 7 Cl pz
Vector 79 Occ=0.000000D+00 E= 1.997271D-01
MO Center= -7.8D-02, 6.5D-02, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.538541 5 C s 139 -11.857331 5 C px
212 -8.846963 7 Cl s 109 -6.050061 4 O s
175 -5.898978 6 Cl s 249 5.825409 8 Cl s
51 -3.944978 2 S s 140 2.928501 5 C py
141 2.302620 5 C pz 35 2.207217 2 S s
Vector 80 Occ=0.000000D+00 E= 2.251759D-01
MO Center= -1.7D+00, -9.8D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 5.655235 8 Cl s 140 4.907824 5 C py
138 3.982546 5 C s 139 -3.461445 5 C px
212 -3.324012 7 Cl s 51 -3.042905 2 S s
175 -2.555346 6 Cl s 80 -2.157562 3 O s
52 -1.986884 2 S px 35 1.787788 2 S s
Vector 81 Occ=0.000000D+00 E= 2.291546D-01
MO Center= -1.4D+00, -2.7D-01, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.371071 5 C s 175 -10.561578 6 Cl s
212 -10.372030 7 Cl s 249 -8.171100 8 Cl s
140 6.292546 5 C py 109 -4.694992 4 O s
35 4.518973 2 S s 215 2.630104 7 Cl pz
52 -2.616299 2 S px 111 -2.514915 4 O py
Vector 82 Occ=0.000000D+00 E= 2.337937D-01
MO Center= -1.1D+00, -6.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.491650 5 C s 212 -15.753610 7 Cl s
175 -12.847126 6 Cl s 140 7.754356 5 C py
134 -4.894617 5 C s 139 -4.269260 5 C px
215 3.562712 7 Cl pz 51 -3.401237 2 S s
178 -2.845256 6 Cl pz 141 2.350888 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.426917D-01
MO Center= -1.6D+00, -8.0D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.141592 8 Cl s 139 -10.115913 5 C px
51 -5.078863 2 S s 138 -4.758344 5 C s
109 -2.634409 4 O s 134 2.601454 5 C s
141 2.393539 5 C pz 267 2.396181 9 H s
80 -2.367657 3 O s 250 -2.343520 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.584044D-01
MO Center= -2.3D+00, -1.5D-01, -8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.274561 5 C s 212 -6.059943 7 Cl s
249 -5.378323 8 Cl s 51 -4.667454 2 S s
110 -3.921371 4 O px 48 -3.835053 2 S px
109 2.502605 4 O s 139 2.318588 5 C px
49 1.959260 2 S py 50 1.948503 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.622450D-01
MO Center= -1.5D+00, -7.5D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.409177 5 C s 212 -10.196458 7 Cl s
175 -9.939171 6 Cl s 139 -9.524499 5 C px
51 -8.860104 2 S s 249 8.309034 8 Cl s
140 7.067466 5 C py 267 4.009444 9 H s
80 -3.963465 3 O s 48 -3.610131 2 S px
Vector 86 Occ=0.000000D+00 E= 2.775962D-01
MO Center= -1.0D+00, -3.8D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.679306 5 C s 175 -7.159651 6 Cl s
212 -6.456517 7 Cl s 249 -4.817274 8 Cl s
140 3.548212 5 C py 53 2.596259 2 S py
80 -2.587980 3 O s 267 2.366401 9 H s
35 2.209231 2 S s 49 -2.178507 2 S py
Vector 87 Occ=0.000000D+00 E= 2.867301D-01
MO Center= -1.0D+00, -8.1D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.003396 5 C s 249 -16.582952 8 Cl s
51 -12.351157 2 S s 14 5.877352 1 O s
109 -5.205920 4 O s 140 -4.990796 5 C py
212 -4.905465 7 Cl s 175 -4.698236 6 Cl s
250 4.441806 8 Cl px 139 3.867592 5 C px
Vector 88 Occ=0.000000D+00 E= 2.914072D-01
MO Center= -5.3D-01, -9.5D-01, -7.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 9.680018 6 Cl s 141 8.869305 5 C pz
138 -6.562717 5 C s 212 -5.726510 7 Cl s
14 4.522803 1 O s 50 3.383390 2 S pz
80 -3.332730 3 O s 112 -2.817888 4 O pz
177 -2.324299 6 Cl py 139 2.286503 5 C px
Vector 89 Occ=0.000000D+00 E= 3.072362D-01
MO Center= -6.5D-01, -4.3D-01, -4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.279866 5 C s 212 -8.359389 7 Cl s
175 -4.739041 6 Cl s 109 -4.694304 4 O s
14 -3.279967 1 O s 110 -3.244074 4 O px
249 -3.089658 8 Cl s 80 -2.612117 3 O s
141 2.494932 5 C pz 51 2.406302 2 S s
Vector 90 Occ=0.000000D+00 E= 3.130109D-01
MO Center= -1.2D+00, -8.8D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.652404 5 C s 249 -10.630961 8 Cl s
212 -5.500404 7 Cl s 109 -4.985714 4 O s
175 -3.481825 6 Cl s 139 3.328642 5 C px
267 2.837115 9 H s 250 2.537715 8 Cl px
49 2.252702 2 S py 53 -2.006517 2 S py
Vector 91 Occ=0.000000D+00 E= 3.200906D-01
MO Center= -3.1D-01, 2.2D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.690345 5 C s 175 -13.233675 6 Cl s
212 -10.120271 7 Cl s 14 -6.664326 1 O s
50 -6.127997 2 S pz 51 -4.861008 2 S s
249 -3.996874 8 Cl s 140 3.924940 5 C py
109 -3.491378 4 O s 139 -3.229933 5 C px
Vector 92 Occ=0.000000D+00 E= 3.350366D-01
MO Center= -7.8D-01, -2.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.024444 5 C s 80 -11.073080 3 O s
175 -6.418110 6 Cl s 212 -5.565605 7 Cl s
14 4.295365 1 O s 267 2.946584 9 H s
109 -2.854922 4 O s 83 2.813017 3 O pz
50 2.778947 2 S pz 139 -2.556856 5 C px
Vector 93 Occ=0.000000D+00 E= 3.398753D-01
MO Center= 4.4D-01, 1.2D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.807567 3 O s 51 -5.297124 2 S s
140 -4.237535 5 C py 139 3.932417 5 C px
14 3.657752 1 O s 212 3.433835 7 Cl s
249 -2.649340 8 Cl s 233 -2.436976 8 Cl s
49 2.342936 2 S py 267 -1.924920 9 H s
Vector 94 Occ=0.000000D+00 E= 3.479106D-01
MO Center= 5.4D-02, 4.0D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.479236 5 C s 175 -10.438101 6 Cl s
212 -7.681686 7 Cl s 139 -5.606189 5 C px
140 4.989026 5 C py 14 -4.490159 1 O s
50 -3.558902 2 S pz 178 -3.521023 6 Cl pz
80 -3.308443 3 O s 141 2.961211 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.578927D-01
MO Center= -3.0D-01, 1.8D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.535714 5 C s 212 -13.996081 7 Cl s
175 -9.833479 6 Cl s 139 -8.821060 5 C px
109 -8.015167 4 O s 140 7.910261 5 C py
249 5.111973 8 Cl s 134 -4.458768 5 C s
141 3.907750 5 C pz 51 3.589828 2 S s
Vector 96 Occ=0.000000D+00 E= 3.772681D-01
MO Center= 3.5D-01, -5.1D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.590471 5 C s 51 -6.360611 2 S s
14 6.232607 1 O s 249 -5.812828 8 Cl s
141 -4.098128 5 C pz 109 -3.867843 4 O s
175 -3.836744 6 Cl s 134 2.716536 5 C s
212 2.525398 7 Cl s 80 2.340983 3 O s
Vector 97 Occ=0.000000D+00 E= 3.874464D-01
MO Center= 2.4D-03, 6.4D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.339941 5 C s 134 11.146608 5 C s
212 -8.573402 7 Cl s 109 -5.643329 4 O s
175 -5.351219 6 Cl s 159 -3.676819 6 Cl s
130 -3.075356 5 C s 249 -2.997752 8 Cl s
51 -2.656671 2 S s 141 2.409596 5 C pz
Vector 98 Occ=0.000000D+00 E= 3.968876D-01
MO Center= -6.4D-01, 5.0D-02, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.390637 5 C s 175 -11.941865 6 Cl s
212 -7.589815 7 Cl s 109 -7.516775 4 O s
139 -7.036942 5 C px 140 4.403079 5 C py
134 4.149958 5 C s 80 2.984585 3 O s
267 -2.925640 9 H s 14 -2.347822 1 O s
Vector 99 Occ=0.000000D+00 E= 4.011705D-01
MO Center= 4.0D-01, 5.6D-02, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.936035 5 C s 175 -5.936239 6 Cl s
134 4.591394 5 C s 109 -4.505977 4 O s
141 -4.085529 5 C pz 14 2.786625 1 O s
196 -2.201509 7 Cl s 249 -2.198657 8 Cl s
233 -2.043985 8 Cl s 140 1.563939 5 C py
Vector 100 Occ=0.000000D+00 E= 4.088600D-01
MO Center= 5.4D-02, 4.1D-01, 6.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.053821 5 C s 212 -6.985679 7 Cl s
80 -4.636453 3 O s 139 -4.176048 5 C px
175 -3.452679 6 Cl s 109 -2.116732 4 O s
141 1.953055 5 C pz 49 -1.781313 2 S py
140 1.770180 5 C py 249 1.746219 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.255647D-01
MO Center= 1.8D+00, 3.3D-02, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.513912 5 C s 212 -2.452521 7 Cl s
14 1.897198 1 O s 137 -1.805581 5 C pz
248 1.809216 8 Cl pz 134 1.641829 5 C s
249 -1.643789 8 Cl s 159 -1.634145 6 Cl s
109 -1.580514 4 O s 80 -1.421983 3 O s
Vector 102 Occ=0.000000D+00 E= 4.277656D-01
MO Center= 1.7D+00, 8.8D-02, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.128585 5 C s 249 -2.720121 8 Cl s
139 1.934592 5 C px 51 -1.875388 2 S s
159 -1.765250 6 Cl s 247 -1.635457 8 Cl py
233 -1.598421 8 Cl s 14 1.519434 1 O s
196 -1.515251 7 Cl s 105 1.503665 4 O s
Vector 103 Occ=0.000000D+00 E= 4.340576D-01
MO Center= 1.1D+00, 1.9D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.495824 5 C s 134 5.153683 5 C s
249 -5.006482 8 Cl s 139 2.841323 5 C px
212 -2.728406 7 Cl s 175 -1.720566 6 Cl s
267 1.516803 9 H s 130 -1.507614 5 C s
35 -1.471257 2 S s 110 -1.080191 4 O px
Vector 104 Occ=0.000000D+00 E= 4.357893D-01
MO Center= 1.3D+00, 6.4D-01, 6.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.727871 8 Cl s 213 1.541614 7 Cl px
209 -1.434853 7 Cl px 138 -1.348264 5 C s
80 -1.203409 3 O s 139 -1.153171 5 C px
252 -1.058818 8 Cl pz 248 0.851959 8 Cl pz
250 -0.776446 8 Cl px 233 -0.738797 8 Cl s
Vector 105 Occ=0.000000D+00 E= 4.374153D-01
MO Center= 6.5D-01, 6.6D-01, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.543660 8 Cl s 249 -2.170233 8 Cl s
110 1.928606 4 O px 51 1.839144 2 S s
139 1.403500 5 C px 250 1.183035 8 Cl px
135 -1.161451 5 C px 141 -1.074369 5 C pz
174 -1.063970 6 Cl pz 80 1.018457 3 O s
Vector 106 Occ=0.000000D+00 E= 4.464837D-01
MO Center= 5.0D-01, 9.4D-01, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -3.348067 5 C s 35 3.218192 2 S s
249 3.018874 8 Cl s 134 -2.481090 5 C s
14 -2.374146 1 O s 139 -2.010028 5 C px
212 1.984160 7 Cl s 196 -1.573706 7 Cl s
51 1.510053 2 S s 210 -1.428075 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.648412D-01
MO Center= 4.0D-02, 4.9D-01, -8.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.595595 8 Cl s 139 -7.078106 5 C px
138 -6.781692 5 C s 14 -6.606309 1 O s
134 -4.242313 5 C s 35 4.148080 2 S s
80 -3.648187 3 O s 109 2.967659 4 O s
49 -2.897024 2 S py 48 -2.475746 2 S px
Vector 108 Occ=0.000000D+00 E= 4.696233D-01
MO Center= 7.1D-01, 3.9D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.358900 8 Cl s 139 -5.264335 5 C px
80 -5.042036 3 O s 212 -2.611925 7 Cl s
267 2.107614 9 H s 49 -1.985176 2 S py
134 -1.825583 5 C s 35 1.641034 2 S s
83 1.601997 3 O pz 138 -1.597674 5 C s
Vector 109 Occ=0.000000D+00 E= 4.768725D-01
MO Center= 8.9D-01, 8.8D-01, -3.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.227376 8 Cl s 159 3.508236 6 Cl s
35 -3.432487 2 S s 175 -3.059704 6 Cl s
196 2.892325 7 Cl s 51 2.255048 2 S s
212 -2.070839 7 Cl s 138 -1.736180 5 C s
80 1.328542 3 O s 158 -1.302648 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.821200D-01
MO Center= 3.7D-01, -1.1D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.801097 5 C s 175 -6.480797 6 Cl s
140 5.719451 5 C py 14 -5.337302 1 O s
249 5.038903 8 Cl s 212 -4.939641 7 Cl s
139 -2.723975 5 C px 50 -2.555663 2 S pz
233 -2.051121 8 Cl s 35 1.895200 2 S s
Vector 111 Occ=0.000000D+00 E= 4.916547D-01
MO Center= 5.8D-01, -1.4D-03, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.123394 5 C s 212 -10.209019 7 Cl s
140 5.613059 5 C py 175 -5.624838 6 Cl s
80 -5.031834 3 O s 233 -3.237508 8 Cl s
249 2.970018 8 Cl s 134 -2.630980 5 C s
267 2.322173 9 H s 110 -2.077547 4 O px
Vector 112 Occ=0.000000D+00 E= 4.989987D-01
MO Center= 5.3D-01, -3.2D-02, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 4.310834 7 Cl s 80 3.952081 3 O s
138 -3.859804 5 C s 35 -3.057361 2 S s
50 -2.878925 2 S pz 14 -2.556025 1 O s
109 2.472572 4 O s 159 2.172705 6 Cl s
175 -1.843982 6 Cl s 139 1.661173 5 C px
Vector 113 Occ=0.000000D+00 E= 5.195763D-01
MO Center= -5.1D-01, -5.9D-02, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.168594 5 C s 51 -11.437527 2 S s
175 -9.532520 6 Cl s 212 -9.141661 7 Cl s
139 -7.758605 5 C px 35 -6.063771 2 S s
140 5.226816 5 C py 196 -4.594597 7 Cl s
159 -4.347000 6 Cl s 109 -4.099189 4 O s
center of mass
--------------
x = -0.05070094 y = 0.04096886 z = -0.06223846
moments of inertia (a.u.)
------------------
1385.007816985886 -436.520327115789 39.902307167766
-436.520327115789 2576.762953562733 58.506895323756
39.902307167766 58.506895323756 2539.522336837906
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.487599 4.972960 4.972960 -10.433518
1 0 1 0 -0.426241 -0.244300 -0.244300 0.062359
1 0 0 1 0.441439 2.771447 2.771447 -5.101456
2 2 0 0 -53.277329 -492.115521 -492.115521 930.953713
2 1 1 0 1.150435 -112.987959 -112.987959 227.126352
2 1 0 1 -2.640147 10.038882 10.038882 -22.717911
2 0 2 0 -50.489837 -195.726271 -195.726271 340.962705
2 0 1 1 -1.768010 15.641496 15.641496 -33.051001
2 0 0 2 -56.814791 -203.317605 -203.317605 349.820418
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.594846 -1.693309 -2.225927 -0.000171 0.000006 -0.000366
2 S -3.588079 -0.716122 0.116617 0.000544 0.000192 0.000115
3 O -4.163011 -2.741015 2.336634 0.000008 -0.000097 -0.000198
4 O -0.280113 -1.541196 -0.060640 -0.000026 0.000125 0.000916
5 C 1.423716 0.334434 -0.131318 0.000577 -0.000909 -0.000681
6 Cl 0.743304 2.643277 -2.606388 -0.000018 0.000463 -0.000238
7 Cl 1.571287 2.058930 2.856954 -0.000051 0.000121 0.000183
8 Cl 4.444797 -1.069025 -0.734830 -0.000761 0.000326 0.000110
9 H -4.172380 -4.446207 1.652526 -0.000104 -0.000227 0.000158
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.11 |
----------------------------------------
| WALL | 0.00 | 4.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -2043.31610834 -4.2D-05 0.00083 0.00024 0.02147 0.04160 402.7
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 1.44495 0.00037
2 Stretch 2 3 1.61890 0.00021
3 Stretch 2 4 1.80657 -0.00031
4 Stretch 3 9 0.97227 0.00015
5 Stretch 4 5 1.34144 -0.00015
6 Stretch 5 6 1.82698 0.00048
7 Stretch 5 7 1.82742 0.00021
8 Stretch 5 8 1.79147 -0.00083
9 Bend 1 2 3 108.44461 -0.00002
10 Bend 1 2 4 103.07501 0.00008
11 Bend 2 3 9 110.18477 0.00024
12 Bend 2 4 5 118.28782 -0.00008
13 Bend 3 2 4 93.42900 0.00007
14 Bend 4 5 6 112.47839 0.00023
15 Bend 4 5 7 111.96774 -0.00010
16 Bend 4 5 8 107.33967 -0.00004
17 Bend 6 5 7 107.14671 -0.00011
18 Bend 6 5 8 108.98426 -0.00002
19 Bend 7 5 8 108.85352 0.00005
20 Torsion 1 2 3 9 31.07303 0.00003
21 Torsion 1 2 4 5 116.40694 -0.00021
22 Torsion 2 4 5 6 -52.39187 0.00011
23 Torsion 2 4 5 7 68.33481 0.00005
24 Torsion 2 4 5 8 -172.26011 0.00003
25 Torsion 3 2 4 5 -133.75840 -0.00020
26 Torsion 4 2 3 9 -73.93112 -0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 235.6
Time prior to 1st pass: 235.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3150472919 -2.83D+03 5.06D-04 5.42D-03 236.6
d= 0,ls=0.0,diis 2 -2043.3160973055 -1.05D-03 1.36D-04 2.67D-04 237.6
d= 0,ls=0.0,diis 3 -2043.3160277618 6.95D-05 8.06D-05 1.08D-03 238.7
d= 0,ls=0.0,diis 4 -2043.3161274885 -9.97D-05 2.13D-05 2.55D-05 239.7
d= 0,ls=0.0,diis 5 -2043.3161294191 -1.93D-06 6.68D-06 5.22D-06 240.7
d= 0,ls=0.0,diis 6 -2043.3161298636 -4.45D-07 2.37D-06 5.29D-07 241.7
Total DFT energy = -2043.316129863628
One electron energy = -4376.940926213689
Coulomb energy = 1693.129274879030
Exchange-Corr. energy = -142.017198343872
Nuclear repulsion energy = 782.512719814903
Numeric. integr. density = 97.999998409188
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093664D+00
MO Center= -1.9D+00, -3.8D-01, 3.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.639998 2 S py 37 0.342788 2 S py
41 0.299434 2 S pz 38 0.160444 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173989D+00
MO Center= -1.7D+00, -9.3D-01, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331774 2 S s 72 0.297420 3 O s
6 0.260941 1 O s 101 0.221201 4 O s
33 -0.183945 2 S s 76 0.184458 3 O s
10 0.166608 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113532D+00
MO Center= -4.4D-01, -6.6D-01, 8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426235 4 O s 105 0.274183 4 O s
130 0.229302 5 C s 72 -0.220542 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078797D+00
MO Center= -2.2D+00, -1.1D+00, -3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388776 1 O s 72 -0.373588 3 O s
76 -0.226494 3 O s 10 0.219228 1 O s
Vector 28 Occ=2.000000D+00 E=-9.184376D-01
MO Center= 9.6D-01, 3.2D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.349300 8 Cl s 158 0.312061 6 Cl s
195 0.301334 7 Cl s 130 0.266720 5 C s
101 -0.201139 4 O s 231 -0.197727 8 Cl s
157 -0.174707 6 Cl s 194 -0.168866 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.526457D-01
MO Center= 1.4D+00, 2.3D-01, -4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.538853 8 Cl s 158 -0.407309 6 Cl s
231 -0.296516 8 Cl s 157 0.226456 6 Cl s
195 -0.206676 7 Cl s 233 0.189771 8 Cl s
230 -0.163720 8 Cl s 159 -0.155937 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.468127D-01
MO Center= 7.1D-01, 1.0D+00, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.556444 7 Cl s 158 -0.425303 6 Cl s
194 -0.309597 7 Cl s 157 0.236862 6 Cl s
196 0.214717 7 Cl s 193 -0.171112 7 Cl s
159 -0.166108 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.532622D-01
MO Center= -1.4D+00, -8.3D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482990 2 S s 33 -0.233508 2 S s
6 -0.219061 1 O s 232 0.168166 8 Cl s
10 -0.166369 1 O s 74 0.162061 3 O py
35 0.152515 2 S s
Vector 32 Occ=2.000000D+00 E=-6.565244D-01
MO Center= -5.2D-01, -5.6D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321253 5 C s 232 -0.199138 8 Cl s
74 0.175815 3 O py 102 0.164169 4 O px
195 -0.161858 7 Cl s 45 -0.155746 2 S px
Vector 33 Occ=2.000000D+00 E=-5.862589D-01
MO Center= -5.8D-01, -1.3D-01, -4.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.260079 5 C s 138 -0.243515 5 C s
158 -0.198031 6 Cl s 34 0.176542 2 S s
74 -0.177082 3 O py
Vector 34 Occ=2.000000D+00 E=-5.500312D-01
MO Center= -9.7D-01, -4.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.271933 5 C s 10 -0.228407 1 O s
34 0.207410 2 S s 6 -0.168819 1 O s
46 0.154769 2 S py 35 0.151251 2 S s
Vector 35 Occ=2.000000D+00 E=-5.364140D-01
MO Center= -7.6D-01, -7.1D-01, -5.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.209300 5 C s 46 -0.187161 2 S py
10 -0.176893 1 O s 75 -0.157878 3 O pz
9 0.154545 1 O pz 243 -0.155245 8 Cl px
Vector 36 Occ=2.000000D+00 E=-5.177753D-01
MO Center= 3.4D-01, 2.7D-01, 8.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240647 5 C pz 104 0.198305 4 O pz
108 0.175122 4 O pz 170 0.175728 6 Cl py
208 -0.156857 7 Cl pz 129 0.151750 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.013705D-01
MO Center= -6.9D-01, -6.7D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.216395 3 O pz 46 0.199021 2 S py
243 -0.174267 8 Cl px 79 0.167605 3 O pz
131 0.168385 5 C px 76 0.154593 3 O s
Vector 38 Occ=2.000000D+00 E=-4.553289D-01
MO Center= -7.5D-01, -5.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.198335 4 O s 138 -0.193151 5 C s
73 -0.176795 3 O px 45 -0.175685 2 S px
243 0.160483 8 Cl px 77 -0.157752 3 O px
132 0.153373 5 C py
Vector 39 Occ=2.000000D+00 E=-4.434213D-01
MO Center= -2.0D+00, -7.0D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.263110 1 O px 11 0.220788 1 O px
46 -0.198984 2 S py 3 0.178606 1 O px
76 0.156238 3 O s
Vector 40 Occ=2.000000D+00 E=-4.165971D-01
MO Center= -1.3D+00, -8.5D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.306239 3 O px 77 0.285272 3 O px
69 0.210511 3 O px 138 0.178910 5 C s
Vector 41 Occ=2.000000D+00 E=-3.931841D-01
MO Center= -4.5D-01, -3.4D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.171323 6 Cl px 244 0.163724 8 Cl py
9 0.158620 1 O pz 104 0.158194 4 O pz
138 -0.155052 5 C s 208 0.153025 7 Cl pz
108 0.150493 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.715452D-01
MO Center= 6.6D-01, -1.9D-02, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.327311 7 Cl px 197 -0.205419 7 Cl px
209 0.201848 7 Cl px 243 0.200627 8 Cl px
245 0.183910 8 Cl pz 244 0.173669 8 Cl py
203 0.154615 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.657146D-01
MO Center= -4.0D-01, -2.6D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.258606 6 Cl px 245 -0.206230 8 Cl pz
160 -0.161584 6 Cl px 8 0.160331 1 O py
172 0.159830 6 Cl px 12 0.153720 1 O py
7 0.152389 1 O px
Vector 44 Occ=2.000000D+00 E=-3.616422D-01
MO Center= 5.5D-01, 1.0D+00, -4.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.347898 6 Cl py 207 0.339526 7 Cl py
161 -0.216979 6 Cl py 198 -0.211525 7 Cl py
173 0.208437 6 Cl py 210 0.206277 7 Cl py
167 0.163525 6 Cl py 204 0.159296 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.478269D-01
MO Center= 3.5D-01, -1.8D-02, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.250745 6 Cl pz 245 0.251147 8 Cl pz
104 0.235249 4 O pz 208 0.235944 7 Cl pz
108 0.232556 4 O pz 248 0.167934 8 Cl pz
100 0.162404 4 O pz 162 -0.158908 6 Cl pz
236 -0.155559 8 Cl pz 175 0.154757 6 Cl s
Vector 46 Occ=2.000000D+00 E=-3.333362D-01
MO Center= 1.4D-01, 2.9D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.332960 6 Cl px 244 -0.266260 8 Cl py
172 0.227313 6 Cl px 206 0.209020 7 Cl px
160 -0.205313 6 Cl px 247 -0.174747 8 Cl py
35 0.169520 2 S s 235 0.164173 8 Cl py
34 0.160841 2 S s 8 -0.158614 1 O py
Vector 47 Occ=2.000000D+00 E=-3.281090D-01
MO Center= 3.3D-01, -4.5D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.333484 8 Cl py 35 0.224970 2 S s
247 0.222548 8 Cl py 243 0.211942 8 Cl px
235 -0.204536 8 Cl py 8 -0.177629 1 O py
12 -0.176223 1 O py 106 0.161503 4 O px
241 0.155608 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.247148D-01
MO Center= 6.7D-01, 6.3D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.294217 7 Cl px 245 -0.217562 8 Cl pz
207 0.216125 7 Cl py 169 -0.212418 6 Cl px
209 0.204505 7 Cl px 170 -0.184630 6 Cl py
197 -0.181475 7 Cl px 108 0.177173 4 O pz
104 0.167629 4 O pz 208 -0.157003 7 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.172907D-01
MO Center= 1.1D+00, 7.3D-01, 2.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.314797 8 Cl pz 207 0.276923 7 Cl py
171 -0.253117 6 Cl pz 248 0.216566 8 Cl pz
170 -0.215053 6 Cl py 206 -0.213479 7 Cl px
236 -0.191668 8 Cl pz 210 0.188573 7 Cl py
174 -0.177090 6 Cl pz 198 -0.169391 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.400943D-02
MO Center= -1.4D+00, -1.9D-01, -7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.396927 5 C s 48 -0.752229 2 S px
175 -0.645239 6 Cl s 212 -0.553720 7 Cl s
45 -0.503656 2 S px 80 -0.419755 3 O s
109 0.374924 4 O s 140 0.333370 5 C py
42 -0.244117 2 S px 110 -0.227994 4 O px
Vector 51 Occ=0.000000D+00 E=-6.733726D-02
MO Center= 1.0D+00, 3.5D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.002019 5 C s 249 -1.528402 8 Cl s
175 -1.324473 6 Cl s 212 -1.320447 7 Cl s
134 0.754242 5 C s 139 0.594884 5 C px
140 0.477669 5 C py 130 0.470704 5 C s
250 0.442112 8 Cl px 215 0.437701 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.986007D-02
MO Center= -1.4D+00, -8.4D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.112503 7 Cl s 138 -0.838719 5 C s
50 0.788169 2 S pz 80 -0.750503 3 O s
14 0.722872 1 O s 268 0.659550 9 H s
249 -0.593394 8 Cl s 51 -0.537102 2 S s
141 -0.530431 5 C pz 140 -0.480082 5 C py
Vector 53 Occ=0.000000D+00 E=-1.945812D-02
MO Center= -4.1D-01, -1.3D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.299144 6 Cl s 249 -0.754662 8 Cl s
139 0.622498 5 C px 268 0.581273 9 H s
140 -0.552276 5 C py 141 0.495090 5 C pz
138 -0.444943 5 C s 177 -0.418331 6 Cl py
14 -0.409673 1 O s 178 0.385223 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.516049D-02
MO Center= -1.3D-01, -9.2D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.402352 5 C s 249 1.353521 8 Cl s
175 -1.110652 6 Cl s 212 -1.101276 7 Cl s
139 -0.979609 5 C px 268 0.845390 9 H s
109 -0.768768 4 O s 140 0.762710 5 C py
215 0.468913 7 Cl pz 250 -0.468052 8 Cl px
Vector 55 Occ=0.000000D+00 E=-1.593343D-04
MO Center= -9.0D-01, 1.3D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.515522 8 Cl s 212 1.469824 7 Cl s
141 -0.936757 5 C pz 14 -0.923531 1 O s
50 -0.893868 2 S pz 139 0.846052 5 C px
80 0.737795 3 O s 138 0.720499 5 C s
268 0.648887 9 H s 140 -0.635754 5 C py
Vector 56 Occ=0.000000D+00 E= 1.535881D-02
MO Center= 2.0D-01, 8.8D-01, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.049721 8 Cl s 139 -2.314062 5 C px
51 -1.988582 2 S s 138 -1.594241 5 C s
140 1.417246 5 C py 250 -1.108806 8 Cl px
175 -1.037812 6 Cl s 134 0.982030 5 C s
53 -0.619917 2 S py 54 -0.486867 2 S pz
Vector 57 Occ=0.000000D+00 E= 2.921007D-02
MO Center= -1.4D+00, -5.7D-01, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.615638 5 C s 139 -2.194651 5 C px
175 -1.898397 6 Cl s 249 1.904075 8 Cl s
35 1.460293 2 S s 52 -1.440451 2 S px
212 -1.060101 7 Cl s 109 -1.016766 4 O s
49 -0.941831 2 S py 140 0.851205 5 C py
Vector 58 Occ=0.000000D+00 E= 3.187636D-02
MO Center= -3.9D-01, -2.0D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.172080 2 S s 268 -0.694279 9 H s
52 0.685568 2 S px 14 -0.677588 1 O s
140 -0.616612 5 C py 48 -0.568850 2 S px
54 -0.544120 2 S pz 35 0.502501 2 S s
250 0.484699 8 Cl px 134 -0.454477 5 C s
Vector 59 Occ=0.000000D+00 E= 4.941136D-02
MO Center= 5.8D-01, 2.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.955309 7 Cl s 175 -1.694817 6 Cl s
138 -1.539172 5 C s 215 -1.169436 7 Cl pz
178 -0.989632 6 Cl pz 141 -0.973508 5 C pz
177 0.782676 6 Cl py 54 -0.739001 2 S pz
267 0.646550 9 H s 159 0.586831 6 Cl s
Vector 60 Occ=0.000000D+00 E= 5.723251D-02
MO Center= 4.6D-02, 4.6D-01, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.022103 7 Cl s 249 -1.673442 8 Cl s
52 -1.300890 2 S px 250 0.991206 8 Cl px
141 -0.981462 5 C pz 48 0.960930 2 S px
139 0.958879 5 C px 215 -0.915082 7 Cl pz
214 -0.891478 7 Cl py 109 -0.802552 4 O s
Vector 61 Occ=0.000000D+00 E= 6.465497D-02
MO Center= 5.7D-01, -3.3D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.859156 5 C s 51 -5.804070 2 S s
139 -3.948748 5 C px 175 -2.582492 6 Cl s
52 -2.067704 2 S px 212 -1.667757 7 Cl s
14 1.511878 1 O s 249 1.215397 8 Cl s
268 1.078845 9 H s 80 0.976804 3 O s
Vector 62 Occ=0.000000D+00 E= 7.036991D-02
MO Center= -9.5D-01, -8.2D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.673987 2 S s 138 -2.227867 5 C s
249 2.001321 8 Cl s 53 -1.934364 2 S py
268 -1.666969 9 H s 80 -1.104510 3 O s
140 1.102078 5 C py 14 -1.087549 1 O s
139 -1.059373 5 C px 175 -0.805816 6 Cl s
Vector 63 Occ=0.000000D+00 E= 7.952577D-02
MO Center= -2.3D-01, 5.1D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.670950 5 C s 140 4.031926 5 C py
175 -3.259799 6 Cl s 212 -2.897269 7 Cl s
134 -1.778911 5 C s 178 -1.630962 6 Cl pz
215 1.569752 7 Cl pz 53 -1.271221 2 S py
110 0.718944 4 O px 267 -0.665113 9 H s
Vector 64 Occ=0.000000D+00 E= 8.299667D-02
MO Center= -1.1D+00, -1.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -5.453838 5 C s 51 5.245019 2 S s
268 -2.226071 9 H s 53 -1.988124 2 S py
54 1.906641 2 S pz 175 1.851325 6 Cl s
212 1.582139 7 Cl s 14 -1.523791 1 O s
50 -1.373893 2 S pz 140 -1.065767 5 C py
Vector 65 Occ=0.000000D+00 E= 9.289379D-02
MO Center= -2.0D-01, -3.1D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.472928 5 C s 51 -4.529773 2 S s
175 -2.181001 6 Cl s 52 -2.167780 2 S px
249 -1.758553 8 Cl s 80 1.597613 3 O s
267 -1.299992 9 H s 14 1.175235 1 O s
251 -1.124237 8 Cl py 141 -1.107625 5 C pz
Vector 66 Occ=0.000000D+00 E= 9.955133D-02
MO Center= 5.5D-01, -5.5D-02, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.426913 7 Cl s 141 -2.197756 5 C pz
138 -2.126561 5 C s 175 -1.950380 6 Cl s
268 1.370985 9 H s 51 -1.200663 2 S s
249 1.166415 8 Cl s 53 1.154847 2 S py
139 -0.882261 5 C px 52 0.740032 2 S px
Vector 67 Occ=0.000000D+00 E= 1.083072D-01
MO Center= 1.0D+00, 3.0D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.101536 8 Cl s 138 9.913210 5 C s
139 9.509909 5 C px 51 6.768074 2 S s
175 -5.314006 6 Cl s 141 -3.102996 5 C pz
140 3.022894 5 C py 212 -2.323628 7 Cl s
52 2.197161 2 S px 250 2.171683 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.091011D-01
MO Center= 4.5D-01, 1.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.114709 5 C s 212 -6.899382 7 Cl s
141 6.026619 5 C pz 249 -3.743283 8 Cl s
139 3.185226 5 C px 175 2.661378 6 Cl s
54 -2.083933 2 S pz 252 -1.928963 8 Cl pz
215 1.879605 7 Cl pz 213 -1.265437 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129795D-01
MO Center= 1.1D+00, 2.6D-01, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.137315 5 C s 175 -7.110240 6 Cl s
212 -5.922142 7 Cl s 140 3.886989 5 C py
215 2.449071 7 Cl pz 51 -2.279807 2 S s
139 -2.163729 5 C px 178 -2.171873 6 Cl pz
177 1.612477 6 Cl py 267 1.399491 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209766D-01
MO Center= 8.7D-01, -1.0D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.988295 5 C s 212 -8.048725 7 Cl s
140 3.249745 5 C py 249 -3.128716 8 Cl s
141 3.044190 5 C pz 175 -2.936248 6 Cl s
51 2.476415 2 S s 215 1.927756 7 Cl pz
139 1.901857 5 C px 252 -1.879117 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.233214D-01
MO Center= 5.2D-01, 1.1D+00, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 7.236624 7 Cl s 138 -6.363451 5 C s
141 -5.540982 5 C pz 214 -2.741105 7 Cl py
177 1.974240 6 Cl py 175 -1.519108 6 Cl s
178 1.515724 6 Cl pz 249 1.217458 8 Cl s
139 -0.941118 5 C px 140 -0.877305 5 C py
Vector 72 Occ=0.000000D+00 E= 1.285391D-01
MO Center= 1.5D-02, 7.1D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.615927 5 C s 175 -12.217158 6 Cl s
212 -6.286338 7 Cl s 140 5.627863 5 C py
51 2.929702 2 S s 178 -2.537066 6 Cl pz
177 2.427288 6 Cl py 141 -2.409577 5 C pz
215 2.314559 7 Cl pz 14 -1.846662 1 O s
Vector 73 Occ=0.000000D+00 E= 1.342675D-01
MO Center= 5.3D-01, -1.8D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.071392 5 C s 249 -11.256679 8 Cl s
212 -6.933010 7 Cl s 175 -6.090683 6 Cl s
139 3.909809 5 C px 250 3.162557 8 Cl px
109 -2.397339 4 O s 51 1.803357 2 S s
178 -1.689632 6 Cl pz 176 -1.636510 6 Cl px
Vector 74 Occ=0.000000D+00 E= 1.460182D-01
MO Center= 6.3D-01, 2.8D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.210722 5 C s 249 -5.848103 8 Cl s
139 4.853231 5 C px 140 -3.320652 5 C py
51 -3.078071 2 S s 141 -2.469450 5 C pz
175 -2.270091 6 Cl s 212 -1.950373 7 Cl s
14 1.720630 1 O s 213 -1.453846 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.565551D-01
MO Center= 2.6D-01, 3.7D-02, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -11.823086 8 Cl s 138 11.622351 5 C s
139 3.635783 5 C px 250 3.504636 8 Cl px
140 -3.011897 5 C py 175 2.707132 6 Cl s
212 -2.057587 7 Cl s 159 -1.922439 6 Cl s
141 -1.820617 5 C pz 178 1.805532 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.766604D-01
MO Center= -2.7D-01, 4.3D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 13.983380 8 Cl s 212 -12.483144 7 Cl s
141 6.601940 5 C pz 139 -6.463688 5 C px
138 -5.209106 5 C s 51 4.791812 2 S s
140 4.759278 5 C py 250 -3.672108 8 Cl px
215 3.466687 7 Cl pz 175 3.265190 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.843638D-01
MO Center= -1.3D+00, -7.2D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.349600 5 C s 249 -10.151560 8 Cl s
212 -9.832782 7 Cl s 139 4.844761 5 C px
140 4.027603 5 C py 35 -3.883225 2 S s
175 -3.858903 6 Cl s 51 -3.360181 2 S s
14 2.660283 1 O s 215 2.584314 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.941422D-01
MO Center= -9.9D-01, -1.8D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.142949 5 C s 175 -20.736234 6 Cl s
140 8.934006 5 C py 212 -8.900108 7 Cl s
139 -5.338482 5 C px 51 -4.466493 2 S s
178 -4.388472 6 Cl pz 177 3.570132 6 Cl py
109 -2.665909 4 O s 141 -2.413164 5 C pz
Vector 79 Occ=0.000000D+00 E= 1.991730D-01
MO Center= -5.4D-02, 6.0D-02, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.392718 5 C s 139 -13.082540 5 C px
212 -10.820439 7 Cl s 175 -10.537556 6 Cl s
109 -6.623282 4 O s 249 5.656882 8 Cl s
51 -5.010173 2 S s 140 4.686026 5 C py
215 2.448997 7 Cl pz 178 -2.361587 6 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.246450D-01
MO Center= -1.7D+00, -9.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.523835 5 C s 249 5.148314 8 Cl s
140 5.010582 5 C py 212 -4.076149 7 Cl s
139 -3.282684 5 C px 51 -3.160996 2 S s
175 -2.762328 6 Cl s 80 -2.185230 3 O s
52 -2.034955 2 S px 35 1.909120 2 S s
Vector 81 Occ=0.000000D+00 E= 2.295149D-01
MO Center= -1.3D+00, -2.4D-01, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.975432 5 C s 175 -10.896983 6 Cl s
212 -10.257995 7 Cl s 249 -8.762164 8 Cl s
140 6.240604 5 C py 109 -4.644533 4 O s
35 4.444352 2 S s 215 2.618075 7 Cl pz
52 -2.545669 2 S px 111 -2.440903 4 O py
Vector 82 Occ=0.000000D+00 E= 2.331601D-01
MO Center= -1.1D+00, -6.4D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.230370 5 C s 212 -15.977169 7 Cl s
175 -12.889862 6 Cl s 140 7.639233 5 C py
134 -4.894721 5 C s 139 -3.693881 5 C px
215 3.633958 7 Cl pz 51 -3.221067 2 S s
178 -2.836378 6 Cl pz 141 2.556196 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.421990D-01
MO Center= -1.7D+00, -8.4D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.681553 8 Cl s 139 -9.988035 5 C px
51 -5.140723 2 S s 109 -2.907930 4 O s
138 -2.729701 5 C s 134 2.625720 5 C s
80 -2.498532 3 O s 141 2.506204 5 C pz
140 2.481188 5 C py 267 2.473482 9 H s
Vector 84 Occ=0.000000D+00 E= 2.585835D-01
MO Center= -2.3D+00, -1.2D-01, -8.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.474965 5 C s 212 -6.972703 7 Cl s
249 -5.810917 8 Cl s 51 -5.216496 2 S s
110 -4.109571 4 O px 48 -4.050916 2 S px
175 -3.335354 6 Cl s 109 2.388066 4 O s
139 2.094437 5 C px 49 1.870518 2 S py
Vector 85 Occ=0.000000D+00 E= 2.634077D-01
MO Center= -1.5D+00, -7.9D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.119711 5 C s 139 -9.891890 5 C px
249 9.368693 8 Cl s 175 -9.136501 6 Cl s
212 -9.089218 7 Cl s 51 -8.523552 2 S s
140 6.724014 5 C py 267 3.783510 9 H s
80 -3.425316 3 O s 48 -3.403842 2 S px
Vector 86 Occ=0.000000D+00 E= 2.778746D-01
MO Center= -1.1D+00, -3.7D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.847475 5 C s 212 -6.166254 7 Cl s
175 -6.042526 6 Cl s 249 -3.798003 8 Cl s
140 3.437184 5 C py 80 -2.918522 3 O s
53 2.524451 2 S py 49 -2.326732 2 S py
267 2.251785 9 H s 35 2.177280 2 S s
Vector 87 Occ=0.000000D+00 E= 2.868631D-01
MO Center= -1.0D+00, -8.0D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.394839 5 C s 249 -16.458458 8 Cl s
51 -12.681079 2 S s 175 -6.080053 6 Cl s
14 5.255023 1 O s 109 -5.078749 4 O s
140 -4.777750 5 C py 250 4.479220 8 Cl px
212 -3.938562 7 Cl s 139 3.428192 5 C px
Vector 88 Occ=0.000000D+00 E= 2.912288D-01
MO Center= -5.4D-01, -9.9D-01, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.860740 6 Cl s 141 8.770369 5 C pz
212 -6.648080 7 Cl s 14 5.053003 1 O s
50 3.439739 2 S pz 80 -3.198805 3 O s
112 -2.771534 4 O pz 139 2.697274 5 C px
177 -2.110510 6 Cl py 17 1.819937 1 O pz
Vector 89 Occ=0.000000D+00 E= 3.066382D-01
MO Center= -6.4D-01, -4.2D-01, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.967485 5 C s 212 -7.833107 7 Cl s
175 -4.601157 6 Cl s 109 -4.547698 4 O s
110 -3.137336 4 O px 14 -3.018090 1 O s
80 -2.957942 3 O s 51 2.739079 2 S s
249 -2.629241 8 Cl s 49 -2.388444 2 S py
Vector 90 Occ=0.000000D+00 E= 3.128332D-01
MO Center= -1.2D+00, -8.8D-01, 6.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.081989 5 C s 249 -10.618323 8 Cl s
212 -5.055294 7 Cl s 109 -4.909433 4 O s
175 -3.424630 6 Cl s 139 3.398531 5 C px
267 2.789363 9 H s 250 2.546569 8 Cl px
49 2.274369 2 S py 140 -2.041204 5 C py
Vector 91 Occ=0.000000D+00 E= 3.220119D-01
MO Center= -2.4D-01, 2.3D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.088849 5 C s 175 -13.103749 6 Cl s
212 -9.909698 7 Cl s 14 -6.583041 1 O s
50 -5.908328 2 S pz 51 -4.780312 2 S s
140 3.803788 5 C py 249 -3.680811 8 Cl s
109 -3.496631 4 O s 139 -3.386974 5 C px
Vector 92 Occ=0.000000D+00 E= 3.351160D-01
MO Center= -8.4D-01, -2.5D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.952015 5 C s 80 -10.762973 3 O s
175 -6.234149 6 Cl s 212 -5.162947 7 Cl s
14 5.071985 1 O s 50 3.114437 2 S pz
109 -2.954013 4 O s 267 2.792540 9 H s
141 -2.747621 5 C pz 83 2.732942 3 O pz
Vector 93 Occ=0.000000D+00 E= 3.396629D-01
MO Center= 4.6D-01, 1.2D-01, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.009895 3 O s 51 -5.190032 2 S s
140 -4.120807 5 C py 139 3.839192 5 C px
14 3.245792 1 O s 212 3.058634 7 Cl s
249 -2.461418 8 Cl s 233 -2.416060 8 Cl s
49 2.347568 2 S py 267 -1.981127 9 H s
Vector 94 Occ=0.000000D+00 E= 3.488680D-01
MO Center= -3.8D-02, 4.0D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.067756 5 C s 175 -10.719511 6 Cl s
212 -7.324483 7 Cl s 139 -5.306026 5 C px
140 4.756050 5 C py 14 -4.635941 1 O s
50 -3.881658 2 S pz 178 -3.500407 6 Cl pz
80 -3.398598 3 O s 141 2.593391 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.568924D-01
MO Center= -2.1D-01, 1.8D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.876795 5 C s 212 -14.658246 7 Cl s
175 -10.821134 6 Cl s 139 -8.993823 5 C px
109 -8.234496 4 O s 140 8.168817 5 C py
249 4.731047 8 Cl s 134 -4.512336 5 C s
141 4.154340 5 C pz 215 3.494533 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.773422D-01
MO Center= 3.1D-01, -5.2D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.370399 5 C s 51 -6.478725 2 S s
14 6.067344 1 O s 249 -5.957376 8 Cl s
141 -3.978996 5 C pz 109 -3.591853 4 O s
175 -3.080289 6 Cl s 134 3.036636 5 C s
212 2.944115 7 Cl s 80 2.845245 3 O s
Vector 97 Occ=0.000000D+00 E= 3.874496D-01
MO Center= -1.3D-02, 6.0D-01, -7.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.647311 5 C s 134 10.860840 5 C s
212 -8.671362 7 Cl s 109 -5.417027 4 O s
175 -4.966783 6 Cl s 159 -3.545793 6 Cl s
130 -3.011408 5 C s 249 -2.838190 8 Cl s
141 2.640417 5 C pz 196 -2.340177 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.967130D-01
MO Center= -5.2D-01, 1.6D-01, -4.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.700683 5 C s 175 -12.328451 6 Cl s
212 -8.112477 7 Cl s 109 -7.691915 4 O s
139 -7.183512 5 C px 134 4.732234 5 C s
140 4.513419 5 C py 80 3.411180 3 O s
14 -2.996458 1 O s 267 -2.734412 9 H s
Vector 99 Occ=0.000000D+00 E= 4.002410D-01
MO Center= 2.8D-01, -2.7D-02, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.979932 5 C s 175 -5.924254 6 Cl s
134 4.467222 5 C s 141 -4.444871 5 C pz
109 -4.407102 4 O s 14 2.745635 1 O s
196 -2.265045 7 Cl s 233 -2.137654 8 Cl s
249 -2.072852 8 Cl s 140 1.525279 5 C py
Vector 100 Occ=0.000000D+00 E= 4.085463D-01
MO Center= 5.7D-02, 3.9D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.325994 5 C s 212 -6.912919 7 Cl s
175 -4.274933 6 Cl s 80 -4.202379 3 O s
139 -4.109789 5 C px 109 -2.457562 4 O s
140 1.876416 5 C py 211 1.690579 7 Cl pz
49 -1.661266 2 S py 141 1.438757 5 C pz
Vector 101 Occ=0.000000D+00 E= 4.256032D-01
MO Center= 1.8D+00, 3.5D-02, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.909703 5 C s 212 -2.286039 7 Cl s
248 1.804070 8 Cl pz 137 -1.792768 5 C pz
14 1.717152 1 O s 196 1.503770 7 Cl s
159 -1.475745 6 Cl s 249 -1.338030 8 Cl s
109 -1.328984 4 O s 80 -1.318570 3 O s
Vector 102 Occ=0.000000D+00 E= 4.277682D-01
MO Center= 1.7D+00, 1.0D-01, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.273330 5 C s 249 -2.846476 8 Cl s
139 2.014131 5 C px 51 -1.895916 2 S s
159 -1.868163 6 Cl s 14 1.690119 1 O s
247 -1.664720 8 Cl py 233 -1.623519 8 Cl s
105 1.494475 4 O s 196 -1.375256 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.341890D-01
MO Center= 1.1D+00, 2.0D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.135113 5 C s 134 5.099745 5 C s
249 -4.923984 8 Cl s 139 2.879571 5 C px
212 -2.638262 7 Cl s 175 -1.588818 6 Cl s
130 -1.494955 5 C s 267 1.490354 9 H s
35 -1.480894 2 S s 110 -1.067632 4 O px
Vector 104 Occ=0.000000D+00 E= 4.356946D-01
MO Center= 1.3D+00, 5.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.529519 7 Cl px 209 1.434491 7 Cl px
249 -1.340372 8 Cl s 80 1.281054 3 O s
252 1.083516 8 Cl pz 138 0.917910 5 C s
139 0.912407 5 C px 248 -0.848619 8 Cl pz
233 0.759694 8 Cl s 250 0.754890 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.373851D-01
MO Center= 6.3D-01, 6.6D-01, -5.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.545048 8 Cl s 249 -2.045453 8 Cl s
110 1.875492 4 O px 51 1.831330 2 S s
139 1.399599 5 C px 135 -1.153567 5 C px
250 1.150724 8 Cl px 174 -1.116278 6 Cl pz
178 1.042911 6 Cl pz 136 1.027407 5 C py
Vector 106 Occ=0.000000D+00 E= 4.461125D-01
MO Center= 5.3D-01, 1.0D+00, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.966757 2 S s 138 -2.709046 5 C s
249 2.698774 8 Cl s 14 -2.114398 1 O s
134 -2.043530 5 C s 139 -1.925375 5 C px
212 1.786169 7 Cl s 196 -1.510148 7 Cl s
210 -1.443555 7 Cl py 51 1.330742 2 S s
Vector 107 Occ=0.000000D+00 E= 4.633706D-01
MO Center= 6.6D-02, 4.6D-01, -7.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.853417 8 Cl s 139 -7.291791 5 C px
14 -6.629396 1 O s 138 -6.535218 5 C s
35 4.337211 2 S s 134 -4.312672 5 C s
80 -3.797718 3 O s 49 -3.089313 2 S py
109 2.848379 4 O s 48 -2.491507 2 S px
Vector 108 Occ=0.000000D+00 E= 4.691638D-01
MO Center= 7.1D-01, 4.1D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.488484 8 Cl s 139 -5.352281 5 C px
80 -4.946787 3 O s 212 -2.478745 7 Cl s
267 2.138409 9 H s 134 -2.125844 5 C s
49 -1.945539 2 S py 138 -1.895204 5 C s
83 1.592410 3 O pz 35 1.503563 2 S s
Vector 109 Occ=0.000000D+00 E= 4.770355D-01
MO Center= 9.0D-01, 8.5D-01, -4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.130969 8 Cl s 35 -3.518382 2 S s
159 3.363414 6 Cl s 175 -3.375465 6 Cl s
196 2.848405 7 Cl s 51 2.247233 2 S s
212 -2.230800 7 Cl s 80 1.450241 3 O s
233 -1.276888 8 Cl s 158 -1.244860 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.828021D-01
MO Center= 3.0D-01, -1.5D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.879179 5 C s 175 -6.768446 6 Cl s
140 5.779423 5 C py 14 -5.396288 1 O s
212 -5.182171 7 Cl s 249 4.806095 8 Cl s
139 -2.950847 5 C px 50 -2.567585 2 S pz
35 2.127315 2 S s 196 -2.028508 7 Cl s
Vector 111 Occ=0.000000D+00 E= 4.914228D-01
MO Center= 6.3D-01, 2.2D-02, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.082322 5 C s 212 -10.285469 7 Cl s
140 5.641095 5 C py 175 -5.554946 6 Cl s
80 -5.197634 3 O s 233 -3.255895 8 Cl s
249 3.102787 8 Cl s 134 -2.744377 5 C s
267 2.307133 9 H s 141 2.232356 5 C pz
Vector 112 Occ=0.000000D+00 E= 4.991893D-01
MO Center= 5.4D-01, -1.2D-02, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 4.042437 7 Cl s 80 3.869761 3 O s
138 -3.479464 5 C s 35 -2.964667 2 S s
50 -2.927175 2 S pz 14 -2.675675 1 O s
109 2.448953 4 O s 159 2.128392 6 Cl s
175 -2.044649 6 Cl s 139 1.618497 5 C px
Vector 113 Occ=0.000000D+00 E= 5.197410D-01
MO Center= -5.2D-01, -1.0D-01, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.640383 5 C s 51 -11.372991 2 S s
175 -9.253637 6 Cl s 212 -9.055491 7 Cl s
139 -7.585628 5 C px 35 -6.154078 2 S s
140 5.073935 5 C py 196 -4.450808 7 Cl s
159 -4.372330 6 Cl s 109 -3.802483 4 O s
center of mass
--------------
x = -0.05209952 y = 0.03695655 z = -0.06571193
moments of inertia (a.u.)
------------------
1383.189829172742 -437.314299759552 34.429865093318
-437.314299759552 2580.354881277632 54.220487670754
34.429865093318 54.220487670754 2538.199794899765
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.484797 5.039754 5.039754 -10.564305
1 0 1 0 -0.405558 -0.046797 -0.046797 -0.311965
1 0 0 1 0.447522 2.944478 2.944478 -5.441434
2 2 0 0 -53.343849 -492.632104 -492.632104 931.920359
2 1 1 0 1.065132 -113.194526 -113.194526 227.454183
2 1 0 1 -2.636549 8.699836 8.699836 -20.036222
2 0 2 0 -50.568881 -194.850833 -194.850833 339.132784
2 0 1 1 -1.935083 14.505102 14.505102 -30.945286
2 0 0 2 -56.777499 -203.749910 -203.749910 350.722322
Line search:
step= 1.00 grad=-3.3D-05 hess= 1.1D-05 energy= -2043.316130 mode=downhill
new step= 1.48 predicted energy= -2043.316132
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.42665645 -0.94724343 -1.19519727
2 S 16.0000 -1.90101215 -0.38217130 0.02642181
3 O 8.0000 -2.21146408 -1.41016952 1.23879490
4 O 8.0000 -0.14899712 -0.81833104 -0.05345370
5 C 6.0000 0.75130331 0.17565854 -0.06778412
6 Cl 17.0000 0.38605152 1.42346218 -1.34830359
7 Cl 17.0000 0.83428279 1.04694200 1.53340737
8 Cl 17.0000 2.35483058 -0.55699466 -0.40942978
9 H 1.0000 -2.19737249 -2.32547807 0.91247714
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.5293994223
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.6294914203 -0.4993747788 -5.6009008308
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 241.9
Time prior to 1st pass: 241.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3158854237 -2.83D+03 2.47D-04 1.23D-03 242.9
d= 0,ls=0.0,diis 2 -2043.3161233829 -2.38D-04 6.53D-05 6.11D-05 244.0
d= 0,ls=0.0,diis 3 -2043.3161067636 1.66D-05 3.88D-05 2.54D-04 245.0
d= 0,ls=0.0,diis 4 -2043.3161302939 -2.35D-05 1.01D-05 5.58D-06 246.0
d= 0,ls=0.0,diis 5 -2043.3161307287 -4.35D-07 3.09D-06 1.10D-06 247.0
Total DFT energy = -2043.316130728657
One electron energy = -4376.973676280257
Coulomb energy = 1693.145182242698
Exchange-Corr. energy = -142.017036113389
Nuclear repulsion energy = 782.529399422291
Numeric. integr. density = 97.999998590960
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093686D+00
MO Center= -1.9D+00, -3.8D-01, 2.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.643431 2 S py 37 0.344627 2 S py
41 0.292031 2 S pz 38 0.156480 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173941D+00
MO Center= -1.7D+00, -9.3D-01, 7.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331821 2 S s 72 0.297226 3 O s
6 0.261113 1 O s 101 0.221225 4 O s
33 -0.183937 2 S s 76 0.184211 3 O s
10 0.166670 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113532D+00
MO Center= -4.4D-01, -6.6D-01, 8.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426135 4 O s 105 0.274181 4 O s
130 0.229225 5 C s 72 -0.220595 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078767D+00
MO Center= -2.2D+00, -1.1D+00, -3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388604 1 O s 72 -0.373744 3 O s
76 -0.226665 3 O s 10 0.219159 1 O s
Vector 28 Occ=2.000000D+00 E=-9.184355D-01
MO Center= 9.5D-01, 3.2D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.346880 8 Cl s 158 0.313640 6 Cl s
195 0.302680 7 Cl s 130 0.266715 5 C s
101 -0.201245 4 O s 231 -0.196385 8 Cl s
157 -0.175602 6 Cl s 194 -0.169578 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.525840D-01
MO Center= 1.4D+00, 2.4D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.537740 8 Cl s 158 -0.416063 6 Cl s
231 -0.295932 8 Cl s 157 0.231326 6 Cl s
195 -0.191526 7 Cl s 233 0.189513 8 Cl s
230 -0.163409 8 Cl s 159 -0.159366 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.470534D-01
MO Center= 7.2D-01, 9.9D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.561011 7 Cl s 158 -0.415455 6 Cl s
194 -0.312104 7 Cl s 157 0.231401 6 Cl s
196 0.216251 7 Cl s 193 -0.172492 7 Cl s
159 -0.162413 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.531538D-01
MO Center= -1.4D+00, -8.3D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.483407 2 S s 33 -0.233685 2 S s
6 -0.219370 1 O s 232 0.167997 8 Cl s
10 -0.166798 1 O s 74 0.161503 3 O py
35 0.152653 2 S s
Vector 32 Occ=2.000000D+00 E=-6.566518D-01
MO Center= -5.2D-01, -5.6D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321085 5 C s 232 -0.198617 8 Cl s
74 0.175365 3 O py 102 0.164161 4 O px
195 -0.162068 7 Cl s 45 -0.155930 2 S px
Vector 33 Occ=2.000000D+00 E=-5.862727D-01
MO Center= -5.7D-01, -1.3D-01, -5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.260963 5 C s 138 -0.248778 5 C s
158 -0.198842 6 Cl s 74 -0.176592 3 O py
34 0.175703 2 S s
Vector 34 Occ=2.000000D+00 E=-5.499245D-01
MO Center= -9.8D-01, -4.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.266819 5 C s 10 -0.228285 1 O s
34 0.207509 2 S s 6 -0.168630 1 O s
46 0.154160 2 S py 35 0.151384 2 S s
Vector 35 Occ=2.000000D+00 E=-5.363817D-01
MO Center= -7.6D-01, -7.1D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.210759 5 C s 46 -0.187512 2 S py
10 -0.177487 1 O s 75 -0.156825 3 O pz
9 0.155172 1 O pz 243 -0.155033 8 Cl px
Vector 36 Occ=2.000000D+00 E=-5.179071D-01
MO Center= 3.4D-01, 2.7D-01, 8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240535 5 C pz 104 0.198178 4 O pz
108 0.174958 4 O pz 170 0.175757 6 Cl py
208 -0.158381 7 Cl pz 129 0.151682 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.013416D-01
MO Center= -6.9D-01, -6.6D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.216174 3 O pz 46 0.198048 2 S py
243 -0.172817 8 Cl px 79 0.167420 3 O pz
131 0.168220 5 C px 76 0.154827 3 O s
Vector 38 Occ=2.000000D+00 E=-4.555714D-01
MO Center= -7.6D-01, -5.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.200145 5 C s 105 0.197469 4 O s
73 -0.178418 3 O px 45 -0.174509 2 S px
243 0.160810 8 Cl px 77 -0.159114 3 O px
132 0.152822 5 C py
Vector 39 Occ=2.000000D+00 E=-4.431656D-01
MO Center= -2.0D+00, -7.1D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.263469 1 O px 11 0.221236 1 O px
46 -0.200474 2 S py 3 0.178841 1 O px
76 0.155162 3 O s
Vector 40 Occ=2.000000D+00 E=-4.165928D-01
MO Center= -1.3D+00, -8.4D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.304453 3 O px 77 0.283639 3 O px
69 0.209295 3 O px 138 0.176504 5 C s
Vector 41 Occ=2.000000D+00 E=-3.931648D-01
MO Center= -4.4D-01, -3.4D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.170939 6 Cl px 244 0.165433 8 Cl py
138 -0.163140 5 C s 9 0.158490 1 O pz
104 0.158124 4 O pz 208 0.152848 7 Cl pz
108 0.150401 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.714511D-01
MO Center= 6.6D-01, -2.1D-02, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.328564 7 Cl px 197 -0.206194 7 Cl px
209 0.202613 7 Cl px 243 0.201457 8 Cl px
245 0.185527 8 Cl pz 244 0.170734 8 Cl py
203 0.155209 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.658818D-01
MO Center= -4.1D-01, -2.5D-01, -6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.259835 6 Cl px 245 -0.203877 8 Cl pz
160 -0.162330 6 Cl px 172 0.161014 6 Cl px
8 0.158980 1 O py 7 0.151804 1 O px
12 0.152442 1 O py
Vector 44 Occ=2.000000D+00 E=-3.617805D-01
MO Center= 5.5D-01, 1.0D+00, -4.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.347745 6 Cl py 207 0.339423 7 Cl py
161 -0.216905 6 Cl py 198 -0.211475 7 Cl py
173 0.208373 6 Cl py 210 0.206142 7 Cl py
167 0.163482 6 Cl py 204 0.159262 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.478622D-01
MO Center= 3.4D-01, -1.9D-02, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.250854 6 Cl pz 245 0.250614 8 Cl pz
208 0.237243 7 Cl pz 104 0.234897 4 O pz
108 0.232148 4 O pz 248 0.167474 8 Cl pz
100 0.162165 4 O pz 162 -0.158916 6 Cl pz
175 0.154583 6 Cl s 236 -0.155240 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.332947D-01
MO Center= 1.4D-01, 2.9D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.333726 6 Cl px 244 -0.267508 8 Cl py
172 0.227956 6 Cl px 206 0.207413 7 Cl px
160 -0.205786 6 Cl px 247 -0.175588 8 Cl py
35 0.169520 2 S s 235 0.164943 8 Cl py
34 0.160750 2 S s 8 -0.158812 1 O py
Vector 47 Occ=2.000000D+00 E=-3.281699D-01
MO Center= 3.1D-01, -4.6D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.333460 8 Cl py 35 0.226243 2 S s
247 0.222442 8 Cl py 243 0.211168 8 Cl px
235 -0.204546 8 Cl py 8 -0.179281 1 O py
12 -0.177895 1 O py 106 0.163010 4 O px
241 0.155610 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.248012D-01
MO Center= 6.8D-01, 6.3D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.296475 7 Cl px 207 0.221191 7 Cl py
245 -0.215768 8 Cl pz 169 -0.205372 6 Cl px
209 0.205749 7 Cl px 170 -0.184238 6 Cl py
197 -0.182840 7 Cl px 108 0.179220 4 O pz
104 0.169763 4 O pz 208 -0.156619 7 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.173745D-01
MO Center= 1.1D+00, 7.2D-01, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.317564 8 Cl pz 207 0.276405 7 Cl py
171 -0.252716 6 Cl pz 248 0.218389 8 Cl pz
206 -0.215465 7 Cl px 170 -0.211826 6 Cl py
236 -0.193388 8 Cl pz 210 0.188244 7 Cl py
174 -0.176878 6 Cl pz 198 -0.169044 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.412823D-02
MO Center= -1.4D+00, -1.9D-01, -8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.374238 5 C s 48 -0.753258 2 S px
175 -0.641145 6 Cl s 212 -0.546031 7 Cl s
45 -0.504976 2 S px 80 -0.418908 3 O s
109 0.374633 4 O s 140 0.332263 5 C py
42 -0.244752 2 S px 110 -0.228144 4 O px
Vector 51 Occ=0.000000D+00 E=-6.744170D-02
MO Center= 1.1D+00, 3.5D-01, -7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.003837 5 C s 249 -1.527646 8 Cl s
175 -1.326717 6 Cl s 212 -1.322225 7 Cl s
134 0.754660 5 C s 139 0.596306 5 C px
140 0.479359 5 C py 130 0.471626 5 C s
215 0.439851 7 Cl pz 250 0.441944 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.980070D-02
MO Center= -1.4D+00, -8.4D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.116579 7 Cl s 138 -0.846381 5 C s
50 0.792257 2 S pz 80 -0.751672 3 O s
14 0.722618 1 O s 268 0.662187 9 H s
249 -0.573628 8 Cl s 51 -0.543012 2 S s
141 -0.534800 5 C pz 140 -0.474501 5 C py
Vector 53 Occ=0.000000D+00 E=-1.926894D-02
MO Center= -4.0D-01, -1.0D-01, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.335079 6 Cl s 249 -0.792849 8 Cl s
139 0.655057 5 C px 140 -0.579081 5 C py
268 0.566405 9 H s 138 -0.501684 5 C s
141 0.476891 5 C pz 177 -0.428277 6 Cl py
14 -0.415942 1 O s 178 0.395564 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.518662D-02
MO Center= -1.4D-01, -9.3D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.434150 5 C s 249 1.343062 8 Cl s
212 -1.142806 7 Cl s 175 -1.087028 6 Cl s
139 -0.976583 5 C px 268 0.851457 9 H s
109 -0.767758 4 O s 140 0.759109 5 C py
215 0.484150 7 Cl pz 250 -0.464529 8 Cl px
Vector 55 Occ=0.000000D+00 E=-3.099195D-04
MO Center= -9.0D-01, 1.3D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.478479 8 Cl s 212 1.448832 7 Cl s
141 -0.942558 5 C pz 14 -0.918021 1 O s
50 -0.893111 2 S pz 139 0.821784 5 C px
138 0.742930 5 C s 80 0.734272 3 O s
268 0.653840 9 H s 140 -0.602699 5 C py
Vector 56 Occ=0.000000D+00 E= 1.534552D-02
MO Center= 2.0D-01, 8.8D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.030520 8 Cl s 139 -2.303959 5 C px
51 -1.992848 2 S s 138 -1.569959 5 C s
140 1.415095 5 C py 250 -1.106116 8 Cl px
175 -1.038315 6 Cl s 134 0.981881 5 C s
53 -0.623020 2 S py 212 -0.498790 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.916038D-02
MO Center= -1.4D+00, -5.7D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.593160 5 C s 139 -2.194475 5 C px
175 -1.907896 6 Cl s 249 1.901277 8 Cl s
35 1.463491 2 S s 52 -1.436159 2 S px
212 -1.025037 7 Cl s 109 -1.013872 4 O s
49 -0.941817 2 S py 140 0.842761 5 C py
Vector 58 Occ=0.000000D+00 E= 3.192375D-02
MO Center= -3.8D-01, -2.0D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.183844 2 S s 52 0.699775 2 S px
268 -0.693865 9 H s 14 -0.673280 1 O s
140 -0.626987 5 C py 48 -0.572704 2 S px
54 -0.538896 2 S pz 250 0.496867 8 Cl px
35 0.491919 2 S s 134 -0.457856 5 C s
Vector 59 Occ=0.000000D+00 E= 4.938106D-02
MO Center= 5.9D-01, 2.3D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.977406 7 Cl s 175 -1.670947 6 Cl s
138 -1.580478 5 C s 215 -1.195690 7 Cl pz
178 -0.980497 6 Cl pz 141 -0.965929 5 C pz
177 0.773786 6 Cl py 54 -0.732866 2 S pz
267 0.640448 9 H s 159 0.583085 6 Cl s
Vector 60 Occ=0.000000D+00 E= 5.714774D-02
MO Center= 4.5D-02, 4.6D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.003297 7 Cl s 249 -1.657177 8 Cl s
52 -1.305365 2 S px 250 0.997077 8 Cl px
141 -0.973837 5 C pz 48 0.959670 2 S px
139 0.945787 5 C px 215 -0.903866 7 Cl pz
214 -0.876555 7 Cl py 109 -0.807757 4 O s
Vector 61 Occ=0.000000D+00 E= 6.467318D-02
MO Center= 5.6D-01, -3.3D-01, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.858451 5 C s 51 -5.810556 2 S s
139 -3.931847 5 C px 175 -2.603905 6 Cl s
52 -2.073451 2 S px 212 -1.627232 7 Cl s
14 1.493230 1 O s 249 1.189357 8 Cl s
268 1.083418 9 H s 80 1.007473 3 O s
Vector 62 Occ=0.000000D+00 E= 7.041214D-02
MO Center= -9.4D-01, -8.2D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.688565 2 S s 138 -2.310542 5 C s
249 2.070249 8 Cl s 53 -1.946027 2 S py
268 -1.670910 9 H s 139 -1.113195 5 C px
14 -1.104498 1 O s 80 -1.108531 3 O s
140 1.081444 5 C py 175 -0.782570 6 Cl s
Vector 63 Occ=0.000000D+00 E= 7.949667D-02
MO Center= -2.2D-01, 4.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.990350 5 C s 140 4.099029 5 C py
175 -3.431917 6 Cl s 212 -2.920227 7 Cl s
134 -1.797626 5 C s 178 -1.653313 6 Cl pz
215 1.600870 7 Cl pz 53 -1.156858 2 S py
110 0.706885 4 O px 267 -0.663847 9 H s
Vector 64 Occ=0.000000D+00 E= 8.287246D-02
MO Center= -1.1D+00, -8.4D-02, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.245089 2 S s 138 -4.980392 5 C s
268 -2.225000 9 H s 53 -2.029579 2 S py
54 1.953389 2 S pz 175 1.672366 6 Cl s
14 -1.524270 1 O s 212 1.408122 7 Cl s
50 -1.377731 2 S pz 139 1.024223 5 C px
Vector 65 Occ=0.000000D+00 E= 9.285426D-02
MO Center= -2.0D-01, -3.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.377605 5 C s 51 -4.555892 2 S s
175 -2.176433 6 Cl s 52 -2.162184 2 S px
249 -1.771236 8 Cl s 80 1.619546 3 O s
267 -1.309155 9 H s 14 1.184061 1 O s
141 -1.164253 5 C pz 251 -1.128804 8 Cl py
Vector 66 Occ=0.000000D+00 E= 9.966943D-02
MO Center= 5.3D-01, -7.2D-02, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.509372 7 Cl s 141 -2.283977 5 C pz
138 -2.160006 5 C s 175 -1.955470 6 Cl s
268 1.378919 9 H s 53 1.160923 2 S py
51 -1.127878 2 S s 249 0.987435 8 Cl s
52 0.767999 2 S px 139 -0.702574 5 C px
Vector 67 Occ=0.000000D+00 E= 1.082083D-01
MO Center= 1.0D+00, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.094006 8 Cl s 138 9.749810 5 C s
139 9.532711 5 C px 51 6.778238 2 S s
175 -5.237665 6 Cl s 141 -3.077561 5 C pz
140 2.995269 5 C py 212 -2.247881 7 Cl s
52 2.189998 2 S px 250 2.182993 8 Cl px
Vector 68 Occ=0.000000D+00 E= 1.090827D-01
MO Center= 4.3D-01, 1.2D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.139277 5 C s 212 -6.914777 7 Cl s
141 6.037512 5 C pz 249 -3.686300 8 Cl s
139 3.118982 5 C px 175 2.620701 6 Cl s
54 -2.110022 2 S pz 252 -1.932841 8 Cl pz
215 1.873457 7 Cl pz 213 -1.240433 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129588D-01
MO Center= 1.1D+00, 2.7D-01, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.323408 5 C s 175 -7.062044 6 Cl s
212 -6.095478 7 Cl s 140 3.883307 5 C py
215 2.496392 7 Cl pz 51 -2.286598 2 S s
178 -2.162945 6 Cl pz 139 -2.120925 5 C px
177 1.607500 6 Cl py 267 1.397980 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209201D-01
MO Center= 8.5D-01, -1.1D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.471987 5 C s 212 -8.384085 7 Cl s
249 -3.450933 8 Cl s 141 3.274624 5 C pz
140 3.251383 5 C py 175 -2.908312 6 Cl s
51 2.552505 2 S s 139 2.181047 5 C px
215 1.964738 7 Cl pz 252 -1.875835 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.232068D-01
MO Center= 5.4D-01, 1.1D+00, -9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.733913 7 Cl s 138 -5.749385 5 C s
141 -5.346023 5 C pz 214 -2.694199 7 Cl py
177 1.978281 6 Cl py 175 -1.712054 6 Cl s
178 1.473706 6 Cl pz 249 1.143804 8 Cl s
139 -0.899155 5 C px 176 -0.663458 6 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285920D-01
MO Center= 6.5D-03, 7.0D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.892343 5 C s 175 -12.372729 6 Cl s
212 -6.463257 7 Cl s 140 5.707222 5 C py
51 2.953865 2 S s 178 -2.564018 6 Cl pz
177 2.461141 6 Cl py 215 2.344366 7 Cl pz
141 -2.303674 5 C pz 139 -1.989479 5 C px
Vector 73 Occ=0.000000D+00 E= 1.345880D-01
MO Center= 5.4D-01, -1.5D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.168171 5 C s 249 -11.436481 8 Cl s
212 -6.814379 7 Cl s 175 -6.067725 6 Cl s
139 4.063713 5 C px 250 3.192632 8 Cl px
109 -2.391670 4 O s 51 1.736963 2 S s
176 -1.697379 6 Cl px 178 -1.663697 6 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.460691D-01
MO Center= 6.4D-01, 2.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.720036 5 C s 249 -5.572963 8 Cl s
139 4.749524 5 C px 140 -3.273830 5 C py
51 -3.077959 2 S s 141 -2.565683 5 C pz
175 -2.220677 6 Cl s 212 -1.783648 7 Cl s
14 1.713800 1 O s 213 -1.464372 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.562187D-01
MO Center= 2.5D-01, 2.0D-02, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -12.027563 8 Cl s 138 11.662514 5 C s
139 3.778138 5 C px 250 3.554105 8 Cl px
140 -3.076604 5 C py 175 2.627460 6 Cl s
141 -1.975796 5 C pz 159 -1.878251 6 Cl s
212 -1.833926 7 Cl s 178 1.789323 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.768247D-01
MO Center= -2.9D-01, 6.6D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -13.320102 8 Cl s 212 12.757085 7 Cl s
141 -6.795911 5 C pz 139 6.109621 5 C px
51 -4.780138 2 S s 138 4.630749 5 C s
140 -4.581807 5 C py 175 -3.580149 6 Cl s
215 -3.540828 7 Cl pz 250 3.505540 8 Cl px
Vector 77 Occ=0.000000D+00 E= 1.841000D-01
MO Center= -1.3D+00, -7.6D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.112778 5 C s 249 -10.460832 8 Cl s
212 -9.422962 7 Cl s 139 4.992867 5 C px
35 -3.824258 2 S s 140 3.803794 5 C py
175 -3.714209 6 Cl s 51 -3.402677 2 S s
14 2.615177 1 O s 215 2.486636 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.940478D-01
MO Center= -9.8D-01, -1.6D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.525679 5 C s 175 -19.598108 6 Cl s
140 8.612276 5 C py 212 -8.111238 7 Cl s
139 -4.204808 5 C px 178 -4.114459 6 Cl pz
51 -4.060365 2 S s 177 3.375927 6 Cl py
141 -2.369988 5 C pz 35 -2.178882 2 S s
Vector 79 Occ=0.000000D+00 E= 1.990900D-01
MO Center= -6.2D-02, 5.2D-02, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.055517 5 C s 139 -13.613271 5 C px
175 -12.795074 6 Cl s 212 -11.765639 7 Cl s
109 -6.833250 4 O s 249 5.644276 8 Cl s
140 5.593504 5 C py 51 -5.533936 2 S s
178 -2.822552 6 Cl pz 215 2.695926 7 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.244013D-01
MO Center= -1.6D+00, -9.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.303000 5 C s 140 5.059756 5 C py
249 4.855155 8 Cl s 212 -4.455741 7 Cl s
51 -3.198475 2 S s 139 -3.152371 5 C px
175 -2.865639 6 Cl s 80 -2.184634 3 O s
52 -2.047268 2 S px 35 1.962462 2 S s
Vector 81 Occ=0.000000D+00 E= 2.296996D-01
MO Center= -1.3D+00, -2.4D-01, 9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.049519 5 C s 175 -10.980791 6 Cl s
212 -10.105494 7 Cl s 249 -9.016483 8 Cl s
140 6.174718 5 C py 109 -4.619355 4 O s
35 4.404870 2 S s 139 2.615258 5 C px
215 2.588945 7 Cl pz 52 -2.510009 2 S px
Vector 82 Occ=0.000000D+00 E= 2.328682D-01
MO Center= -1.1D+00, -6.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.652226 5 C s 212 -16.100783 7 Cl s
175 -12.949336 6 Cl s 140 7.600149 5 C py
134 -4.878838 5 C s 215 3.671251 7 Cl pz
139 -3.448729 5 C px 51 -3.156301 2 S s
178 -2.840647 6 Cl pz 141 2.663129 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.419685D-01
MO Center= -1.7D+00, -8.6D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.430404 8 Cl s 139 -9.899877 5 C px
51 -5.160892 2 S s 109 -3.050044 4 O s
134 2.655577 5 C s 140 2.657873 5 C py
80 -2.572625 3 O s 141 2.548672 5 C pz
267 2.519435 9 H s 250 -2.246989 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.586346D-01
MO Center= -2.3D+00, -1.2D-01, -8.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.583017 5 C s 212 -7.227140 7 Cl s
249 -6.040155 8 Cl s 51 -5.377312 2 S s
110 -4.165928 4 O px 48 -4.108365 2 S px
175 -3.824814 6 Cl s 109 2.335135 4 O s
139 2.069300 5 C px 49 1.840637 2 S py
Vector 85 Occ=0.000000D+00 E= 2.639513D-01
MO Center= -1.4D+00, -8.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.640979 5 C s 139 -10.036273 5 C px
249 9.835834 8 Cl s 175 -8.731295 6 Cl s
212 -8.607501 7 Cl s 51 -8.401960 2 S s
140 6.560753 5 C py 267 3.665779 9 H s
48 -3.344354 2 S px 80 -3.172474 3 O s
Vector 86 Occ=0.000000D+00 E= 2.779663D-01
MO Center= -1.1D+00, -3.7D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.382975 5 C s 212 -6.079768 7 Cl s
175 -5.469029 6 Cl s 140 3.422316 5 C py
249 -3.198020 8 Cl s 80 -3.108622 3 O s
53 2.458226 2 S py 49 -2.396409 2 S py
267 2.185491 9 H s 35 2.156456 2 S s
Vector 87 Occ=0.000000D+00 E= 2.869088D-01
MO Center= -1.1D+00, -8.1D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 33.301828 5 C s 249 -16.291204 8 Cl s
51 -12.775047 2 S s 175 -6.638373 6 Cl s
14 4.986656 1 O s 109 -4.987871 4 O s
140 -4.635724 5 C py 250 4.468229 8 Cl px
212 -3.476024 7 Cl s 53 3.312783 2 S py
Vector 88 Occ=0.000000D+00 E= 2.912659D-01
MO Center= -5.3D-01, -1.0D+00, -4.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 8.654997 5 C pz 175 8.428663 6 Cl s
212 -6.995620 7 Cl s 14 5.226703 1 O s
50 3.413862 2 S pz 80 -3.087885 3 O s
139 2.859267 5 C px 112 -2.733298 4 O pz
177 -1.999163 6 Cl py 140 -1.837339 5 C py
Vector 89 Occ=0.000000D+00 E= 3.063322D-01
MO Center= -6.4D-01, -4.1D-01, -5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.441717 5 C s 212 -7.606603 7 Cl s
175 -4.569115 6 Cl s 109 -4.471696 4 O s
80 -3.085691 3 O s 110 -3.093906 4 O px
14 -2.903308 1 O s 51 2.866654 2 S s
49 -2.446913 2 S py 249 -2.446216 8 Cl s
Vector 90 Occ=0.000000D+00 E= 3.127521D-01
MO Center= -1.2D+00, -8.8D-01, 4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.871113 5 C s 249 -10.593147 8 Cl s
109 -4.883252 4 O s 212 -4.876979 7 Cl s
175 -3.434449 6 Cl s 139 3.409990 5 C px
267 2.764846 9 H s 250 2.546300 8 Cl px
49 2.270965 2 S py 140 -2.085578 5 C py
Vector 91 Occ=0.000000D+00 E= 3.228642D-01
MO Center= -2.0D-01, 2.3D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.671822 5 C s 175 -13.008693 6 Cl s
212 -9.735252 7 Cl s 14 -6.480374 1 O s
50 -5.770272 2 S pz 51 -4.740420 2 S s
140 3.729834 5 C py 249 -3.530059 8 Cl s
109 -3.458166 4 O s 139 -3.451142 5 C px
Vector 92 Occ=0.000000D+00 E= 3.351596D-01
MO Center= -8.7D-01, -2.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.961161 5 C s 80 -10.586135 3 O s
175 -6.150730 6 Cl s 14 5.430976 1 O s
212 -5.012909 7 Cl s 50 3.265822 2 S pz
109 -3.015426 4 O s 141 -2.815072 5 C pz
267 2.703746 9 H s 83 2.684501 3 O pz
Vector 93 Occ=0.000000D+00 E= 3.395702D-01
MO Center= 4.7D-01, 1.1D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.121653 3 O s 51 -5.158119 2 S s
140 -4.101579 5 C py 139 3.823275 5 C px
14 3.046116 1 O s 212 2.928596 7 Cl s
233 -2.406911 8 Cl s 249 -2.387285 8 Cl s
49 2.357113 2 S py 267 -2.006188 9 H s
Vector 94 Occ=0.000000D+00 E= 3.492850D-01
MO Center= -8.4D-02, 4.0D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.814169 5 C s 175 -10.629281 6 Cl s
212 -6.880641 7 Cl s 139 -5.023146 5 C px
14 -4.637715 1 O s 140 4.502361 5 C py
50 -4.007543 2 S pz 80 -3.426519 3 O s
178 -3.434507 6 Cl pz 267 2.567792 9 H s
Vector 95 Occ=0.000000D+00 E= 3.565454D-01
MO Center= -1.7D-01, 1.9D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.209371 5 C s 212 -15.066281 7 Cl s
175 -11.418455 6 Cl s 139 -9.153564 5 C px
109 -8.335294 4 O s 140 8.337309 5 C py
249 4.600962 8 Cl s 134 -4.518447 5 C s
141 4.324202 5 C pz 215 3.539223 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.773508D-01
MO Center= 3.0D-01, -5.2D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.876783 5 C s 51 -6.504555 2 S s
14 5.968592 1 O s 249 -5.990000 8 Cl s
141 -3.893568 5 C pz 109 -3.492012 4 O s
134 3.159183 5 C s 212 3.070935 7 Cl s
80 3.053816 3 O s 139 2.770021 5 C px
Vector 97 Occ=0.000000D+00 E= 3.874388D-01
MO Center= -2.2D-02, 5.8D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.198147 5 C s 134 10.680151 5 C s
212 -8.656904 7 Cl s 109 -5.264569 4 O s
175 -4.727099 6 Cl s 159 -3.470453 6 Cl s
130 -2.969828 5 C s 249 -2.783482 8 Cl s
141 2.730083 5 C pz 196 -2.304405 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.966618D-01
MO Center= -4.6D-01, 2.1D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.590871 5 C s 175 -12.621225 6 Cl s
212 -8.481713 7 Cl s 109 -7.860721 4 O s
139 -7.323121 5 C px 134 5.084232 5 C s
140 4.610158 5 C py 80 3.554865 3 O s
14 -3.297722 1 O s 267 -2.625642 9 H s
Vector 99 Occ=0.000000D+00 E= 3.997792D-01
MO Center= 2.2D-01, -5.8D-02, -5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.407339 5 C s 175 -5.827594 6 Cl s
141 -4.575341 5 C pz 134 4.412410 5 C s
109 -4.324704 4 O s 14 2.728168 1 O s
196 -2.280818 7 Cl s 233 -2.163256 8 Cl s
249 -2.008517 8 Cl s 246 1.533990 8 Cl px
Vector 100 Occ=0.000000D+00 E= 4.084657D-01
MO Center= 6.1D-02, 3.8D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.807460 5 C s 212 -6.813419 7 Cl s
175 -4.627666 6 Cl s 139 -4.062159 5 C px
80 -3.967336 3 O s 109 -2.595000 4 O s
140 1.916596 5 C py 211 1.733283 7 Cl pz
49 -1.591777 2 S py 50 1.267342 2 S pz
Vector 101 Occ=0.000000D+00 E= 4.256157D-01
MO Center= 1.8D+00, 3.7D-02, -4.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.649568 5 C s 212 -2.225492 7 Cl s
248 1.795223 8 Cl pz 137 -1.777592 5 C pz
14 1.623359 1 O s 196 1.556737 7 Cl s
159 -1.397757 6 Cl s 80 -1.275989 3 O s
109 -1.213517 4 O s 252 -1.190409 8 Cl pz
Vector 102 Occ=0.000000D+00 E= 4.277819D-01
MO Center= 1.8D+00, 1.1D-01, -3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.347501 5 C s 249 -2.902241 8 Cl s
139 2.043812 5 C px 159 -1.912424 6 Cl s
51 -1.896118 2 S s 14 1.766590 1 O s
247 -1.673938 8 Cl py 233 -1.625577 8 Cl s
105 1.485882 4 O s 196 -1.303763 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.342792D-01
MO Center= 1.1D+00, 2.0D-01, -2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.919378 5 C s 134 5.059836 5 C s
249 -4.897945 8 Cl s 139 2.918322 5 C px
212 -2.572823 7 Cl s 175 -1.504788 6 Cl s
35 -1.483795 2 S s 130 -1.486190 5 C s
267 1.474326 9 H s 110 -1.052484 4 O px
Vector 104 Occ=0.000000D+00 E= 4.356590D-01
MO Center= 1.3D+00, 5.7D-01, 6.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.516305 7 Cl px 209 -1.436002 7 Cl px
80 -1.313810 3 O s 252 -1.095855 8 Cl pz
249 1.085934 8 Cl s 248 0.841528 8 Cl pz
233 -0.765915 8 Cl s 139 -0.744166 5 C px
250 -0.733767 8 Cl px 138 -0.666025 5 C s
Vector 105 Occ=0.000000D+00 E= 4.373822D-01
MO Center= 6.2D-01, 6.6D-01, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.548481 8 Cl s 249 -1.980722 8 Cl s
110 1.855057 4 O px 51 1.831636 2 S s
139 1.387046 5 C px 135 -1.152266 5 C px
174 -1.138424 6 Cl pz 250 1.135580 8 Cl px
178 1.060715 6 Cl pz 136 1.033217 5 C py
Vector 106 Occ=0.000000D+00 E= 4.459394D-01
MO Center= 5.4D-01, 1.0D+00, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.818010 2 S s 249 2.490473 8 Cl s
138 -2.352496 5 C s 14 -1.967702 1 O s
139 -1.850359 5 C px 134 -1.808883 5 C s
212 1.688492 7 Cl s 196 -1.465021 7 Cl s
210 -1.449533 7 Cl py 175 -1.321036 6 Cl s
Vector 107 Occ=0.000000D+00 E= 4.627107D-01
MO Center= 7.8D-02, 4.4D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.927349 8 Cl s 139 -7.359192 5 C px
14 -6.637465 1 O s 138 -6.411246 5 C s
35 4.430320 2 S s 134 -4.333006 5 C s
80 -3.844760 3 O s 49 -3.168401 2 S py
109 2.791206 4 O s 48 -2.493674 2 S px
Vector 108 Occ=0.000000D+00 E= 4.689743D-01
MO Center= 7.1D-01, 4.2D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.604560 8 Cl s 139 -5.431222 5 C px
80 -4.922812 3 O s 212 -2.431816 7 Cl s
134 -2.280570 5 C s 267 2.164597 9 H s
138 -2.067804 5 C s 49 -1.943097 2 S py
83 1.590754 3 O pz 35 1.450896 2 S s
Vector 109 Occ=0.000000D+00 E= 4.771003D-01
MO Center= 9.0D-01, 8.4D-01, -4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.073750 8 Cl s 35 -3.560254 2 S s
175 -3.515611 6 Cl s 159 3.291650 6 Cl s
196 2.820929 7 Cl s 212 -2.303925 7 Cl s
51 2.231762 2 S s 80 1.515052 3 O s
233 -1.326624 8 Cl s 158 -1.216399 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.831495D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.320561 5 C s 175 -6.895741 6 Cl s
140 5.785864 5 C py 14 -5.425533 1 O s
212 -5.265924 7 Cl s 249 4.714805 8 Cl s
139 -3.076118 5 C px 50 -2.575098 2 S pz
35 2.247487 2 S s 196 -2.087651 7 Cl s
Vector 111 Occ=0.000000D+00 E= 4.912836D-01
MO Center= 6.5D-01, 3.6D-02, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.080121 5 C s 212 -10.320201 7 Cl s
140 5.664849 5 C py 175 -5.539022 6 Cl s
80 -5.264182 3 O s 233 -3.267055 8 Cl s
249 3.166784 8 Cl s 134 -2.804536 5 C s
141 2.324140 5 C pz 267 2.285350 9 H s
Vector 112 Occ=0.000000D+00 E= 4.992761D-01
MO Center= 5.5D-01, -1.8D-03, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.921999 7 Cl s 80 3.820540 3 O s
138 -3.300907 5 C s 50 -2.945631 2 S pz
35 -2.911411 2 S s 14 -2.726358 1 O s
109 2.433597 4 O s 175 -2.142518 6 Cl s
159 2.111259 6 Cl s 139 1.599703 5 C px
Vector 113 Occ=0.000000D+00 E= 5.198302D-01
MO Center= -5.2D-01, -1.2D-01, 4.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.423574 5 C s 51 -11.341042 2 S s
175 -9.151489 6 Cl s 212 -9.022176 7 Cl s
139 -7.522907 5 C px 35 -6.179990 2 S s
140 5.015160 5 C py 159 -4.384304 6 Cl s
196 -4.386496 7 Cl s 267 3.721695 9 H s
center of mass
--------------
x = -0.05279714 y = 0.03494842 z = -0.06734003
moments of inertia (a.u.)
------------------
1382.314839526357 -437.652071885652 31.842330647081
-437.652071885652 2581.945175842613 52.167571998213
31.842330647081 52.167571998213 2537.535057476717
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.483435 5.073028 5.073028 -10.629491
1 0 1 0 -0.396029 0.051673 0.051673 -0.499375
1 0 0 1 0.450678 3.025789 3.025789 -5.600901
2 2 0 0 -53.379158 -492.861960 -492.861960 932.344762
2 1 1 0 1.024438 -113.282782 -113.282782 227.590003
2 1 0 1 -2.632288 8.067459 8.067459 -18.767206
2 0 2 0 -50.611277 -194.445084 -194.445084 338.278891
2 0 1 1 -2.012713 13.960149 13.960149 -29.933010
2 0 0 2 -56.758819 -203.944135 -203.944135 351.129450
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.585716 -1.790031 -2.258595 -0.000272 -0.000293 -0.000328
2 S -3.592392 -0.722199 0.049930 0.000707 0.000704 0.000006
3 O -4.179061 -2.664834 2.340983 -0.000385 -0.000617 -0.000184
4 O -0.281564 -1.546421 -0.101013 0.000044 0.000295 0.000770
5 C 1.419757 0.331947 -0.128093 -0.000428 0.000085 -0.000422
6 Cl 0.729532 2.689953 -2.547924 -0.000132 -0.000190 0.000175
7 Cl 1.576566 1.978433 2.897720 0.000103 -0.000290 -0.000132
8 Cl 4.449985 -1.052567 -0.773710 0.000316 0.000069 -0.000069
9 H -4.152432 -4.394516 1.724332 0.000047 0.000236 0.000183
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.12 |
----------------------------------------
| WALL | 0.00 | 4.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -2043.31613073 -2.2D-05 0.00049 0.00022 0.04164 0.09672 420.3
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 1.44498 0.00049
2 Stretch 2 3 1.61957 0.00031
3 Stretch 2 4 1.80726 -0.00010
4 Stretch 3 9 0.97184 -0.00029
5 Stretch 4 5 1.34118 -0.00033
6 Stretch 5 6 1.82487 -0.00023
7 Stretch 5 7 1.82478 -0.00025
8 Stretch 5 8 1.79577 0.00027
9 Bend 1 2 3 108.35567 -0.00026
10 Bend 1 2 4 102.76256 0.00000
11 Bend 2 3 9 110.10134 0.00008
12 Bend 2 4 5 118.18800 -0.00027
13 Bend 3 2 4 93.76864 0.00027
14 Bend 4 5 6 112.32801 -0.00021
15 Bend 4 5 7 112.02550 -0.00009
16 Bend 4 5 8 107.40191 0.00029
17 Bend 6 5 7 107.35800 0.00012
18 Bend 6 5 8 108.91700 0.00001
19 Bend 7 5 8 108.73162 -0.00012
20 Torsion 1 2 3 9 32.08862 0.00006
21 Torsion 1 2 4 5 119.29601 -0.00003
22 Torsion 2 4 5 6 -51.50443 0.00024
23 Torsion 2 4 5 7 69.43029 0.00018
24 Torsion 2 4 5 8 -171.24059 0.00016
25 Torsion 3 2 4 5 -130.91774 -0.00023
26 Torsion 4 2 3 9 -72.69171 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 251.2
Time prior to 1st pass: 251.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3161040756 -2.83D+03 9.72D-05 2.19D-04 252.3
d= 0,ls=0.0,diis 2 -2043.3161385776 -3.45D-05 3.12D-05 1.55D-05 253.3
d= 0,ls=0.0,diis 3 -2043.3161330195 5.56D-06 2.02D-05 7.53D-05 254.3
d= 0,ls=0.0,diis 4 -2043.3161401710 -7.15D-06 3.60D-06 5.95D-07 255.3
d= 0,ls=0.0,diis 5 -2043.3161402226 -5.16D-08 1.00D-06 1.00D-07 256.4
Total DFT energy = -2043.316140222586
One electron energy = -4376.528939592778
Coulomb energy = 1692.924798048661
Exchange-Corr. energy = -142.016698121878
Nuclear repulsion energy = 782.304699443410
Numeric. integr. density = 97.999998569472
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093752D+00
MO Center= -1.9D+00, -3.8D-01, 2.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.643682 2 S py 37 0.344761 2 S py
41 0.291519 2 S pz 38 0.156205 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174137D+00
MO Center= -1.7D+00, -9.4D-01, 7.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332158 2 S s 72 0.298446 3 O s
6 0.262228 1 O s 101 0.218231 4 O s
33 -0.184230 2 S s 76 0.185017 3 O s
10 0.167346 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113311D+00
MO Center= -4.3D-01, -6.6D-01, 8.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.427626 4 O s 105 0.275221 4 O s
130 0.229722 5 C s 72 -0.218663 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079181D+00
MO Center= -2.2D+00, -1.1D+00, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388554 1 O s 72 -0.373853 3 O s
76 -0.226497 3 O s 10 0.218998 1 O s
Vector 28 Occ=2.000000D+00 E=-9.181724D-01
MO Center= 9.5D-01, 3.3D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.345881 8 Cl s 158 0.314230 6 Cl s
195 0.303238 7 Cl s 130 0.266540 5 C s
101 -0.201353 4 O s 231 -0.195842 8 Cl s
157 -0.175946 6 Cl s 194 -0.169905 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.523338D-01
MO Center= 1.4D+00, 2.4D-01, -5.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.539498 8 Cl s 158 -0.411752 6 Cl s
231 -0.296919 8 Cl s 157 0.228919 6 Cl s
195 -0.195962 7 Cl s 233 0.190234 8 Cl s
230 -0.163956 8 Cl s 159 -0.157661 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.468968D-01
MO Center= 7.2D-01, 9.9D-01, 4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.559251 7 Cl s 158 -0.419281 6 Cl s
194 -0.311133 7 Cl s 157 0.233526 6 Cl s
196 0.215656 7 Cl s 193 -0.171957 7 Cl s
159 -0.163866 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.531280D-01
MO Center= -1.4D+00, -8.3D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.483536 2 S s 33 -0.233740 2 S s
6 -0.219164 1 O s 232 0.167793 8 Cl s
10 -0.166699 1 O s 74 0.161960 3 O py
35 0.152626 2 S s
Vector 32 Occ=2.000000D+00 E=-6.563956D-01
MO Center= -5.1D-01, -5.6D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321772 5 C s 232 -0.198922 8 Cl s
74 0.175047 3 O py 102 0.164199 4 O px
195 -0.162205 7 Cl s 45 -0.155759 2 S px
Vector 33 Occ=2.000000D+00 E=-5.860973D-01
MO Center= -5.8D-01, -1.3D-01, -5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.260042 5 C s 138 -0.247186 5 C s
158 -0.197936 6 Cl s 34 0.177045 2 S s
74 -0.177334 3 O py
Vector 34 Occ=2.000000D+00 E=-5.500360D-01
MO Center= -1.0D+00, -4.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.272622 5 C s 10 -0.231018 1 O s
34 0.208395 2 S s 6 -0.170916 1 O s
35 0.151308 2 S s 46 0.150363 2 S py
Vector 35 Occ=2.000000D+00 E=-5.364347D-01
MO Center= -7.7D-01, -7.1D-01, -5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.205234 5 C s 46 0.192506 2 S py
10 0.172055 1 O s 75 0.159711 3 O pz
243 0.154208 8 Cl px 9 -0.153155 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.176699D-01
MO Center= 3.5D-01, 2.7D-01, 8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240718 5 C pz 104 0.198203 4 O pz
108 0.174950 4 O pz 170 0.175678 6 Cl py
208 -0.158650 7 Cl pz 129 0.151810 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.015272D-01
MO Center= -6.7D-01, -6.6D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.214813 3 O pz 46 0.195478 2 S py
243 -0.173656 8 Cl px 131 0.169263 5 C px
79 0.166288 3 O pz 76 0.153935 3 O s
Vector 38 Occ=2.000000D+00 E=-4.553735D-01
MO Center= -7.5D-01, -5.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.200374 5 C s 105 0.198675 4 O s
73 -0.177365 3 O px 45 -0.175961 2 S px
243 0.160665 8 Cl px 77 -0.158346 3 O px
132 0.153299 5 C py
Vector 39 Occ=2.000000D+00 E=-4.436120D-01
MO Center= -2.0D+00, -7.2D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.262631 1 O px 11 0.220323 1 O px
46 -0.201093 2 S py 3 0.178237 1 O px
76 0.156035 3 O s
Vector 40 Occ=2.000000D+00 E=-4.166716D-01
MO Center= -1.3D+00, -8.4D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.304298 3 O px 77 0.283382 3 O px
69 0.209178 3 O px 138 0.176871 5 C s
Vector 41 Occ=2.000000D+00 E=-3.931082D-01
MO Center= -4.6D-01, -3.5D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.168649 6 Cl px 244 0.165087 8 Cl py
9 0.159484 1 O pz 138 -0.159056 5 C s
104 0.156623 4 O pz 208 0.152484 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.713775D-01
MO Center= 6.5D-01, -2.1D-02, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.328625 7 Cl px 197 -0.206245 7 Cl px
209 0.202702 7 Cl px 243 0.199161 8 Cl px
245 0.187183 8 Cl pz 244 0.168397 8 Cl py
203 0.155255 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.659718D-01
MO Center= -3.9D-01, -2.5D-01, -6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.262481 6 Cl px 245 -0.201315 8 Cl pz
160 -0.163987 6 Cl px 172 0.162560 6 Cl px
8 0.160138 1 O py 12 0.153498 1 O py
7 0.150192 1 O px
Vector 44 Occ=2.000000D+00 E=-3.616489D-01
MO Center= 5.5D-01, 1.0D+00, -4.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.346569 6 Cl py 207 0.340101 7 Cl py
161 -0.216177 6 Cl py 198 -0.211904 7 Cl py
173 0.207694 6 Cl py 210 0.206507 7 Cl py
167 0.162933 6 Cl py 204 0.159591 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.477883D-01
MO Center= 3.6D-01, -1.4D-02, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.252156 8 Cl pz 171 0.250795 6 Cl pz
208 0.237762 7 Cl pz 104 0.234888 4 O pz
108 0.232162 4 O pz 248 0.168459 8 Cl pz
100 0.162169 4 O pz 162 -0.158911 6 Cl pz
236 -0.156200 8 Cl pz 175 0.153522 6 Cl s
Vector 46 Occ=2.000000D+00 E=-3.332200D-01
MO Center= 1.1D-01, 2.8D-01, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.329579 6 Cl px 244 -0.262649 8 Cl py
172 0.225123 6 Cl px 206 0.209378 7 Cl px
160 -0.203251 6 Cl px 35 0.173781 2 S s
247 -0.172364 8 Cl py 8 -0.161463 1 O py
34 0.162102 2 S s 235 0.161974 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.279503D-01
MO Center= 3.6D-01, -4.5D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.337665 8 Cl py 247 0.225232 8 Cl py
35 0.223135 2 S s 243 0.211964 8 Cl px
235 -0.207135 8 Cl py 8 -0.175095 1 O py
12 -0.173829 1 O py 106 0.162074 4 O px
241 0.157576 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.246792D-01
MO Center= 6.8D-01, 6.3D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.294091 7 Cl px 207 0.221235 7 Cl py
245 -0.216405 8 Cl pz 169 -0.208957 6 Cl px
209 0.204176 7 Cl px 170 -0.184439 6 Cl py
197 -0.181362 7 Cl px 108 0.179252 4 O pz
104 0.169812 4 O pz 208 -0.156309 7 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.172144D-01
MO Center= 1.1D+00, 7.2D-01, 2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.317897 8 Cl pz 207 0.275978 7 Cl py
171 -0.252697 6 Cl pz 248 0.218604 8 Cl pz
206 -0.214257 7 Cl px 170 -0.212130 6 Cl py
236 -0.193602 8 Cl pz 210 0.188000 7 Cl py
174 -0.176866 6 Cl pz 198 -0.168779 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.417873D-02
MO Center= -1.4D+00, -2.0D-01, -8.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.344599 5 C s 48 -0.754533 2 S px
175 -0.628321 6 Cl s 212 -0.538957 7 Cl s
45 -0.506438 2 S px 80 -0.414254 3 O s
109 0.374552 4 O s 140 0.327742 5 C py
42 -0.245586 2 S px 110 -0.228416 4 O px
Vector 51 Occ=0.000000D+00 E=-6.741172D-02
MO Center= 1.1D+00, 3.6D-01, -7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.016879 5 C s 249 -1.528462 8 Cl s
175 -1.332757 6 Cl s 212 -1.326683 7 Cl s
134 0.756358 5 C s 139 0.596770 5 C px
140 0.480945 5 C py 130 0.472425 5 C s
215 0.441239 7 Cl pz 250 0.441305 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.981951D-02
MO Center= -1.4D+00, -8.6D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.109429 7 Cl s 138 -0.837145 5 C s
50 0.790710 2 S pz 80 -0.755362 3 O s
14 0.721437 1 O s 268 0.667646 9 H s
249 -0.569824 8 Cl s 51 -0.545226 2 S s
141 -0.532735 5 C pz 140 -0.470314 5 C py
Vector 53 Occ=0.000000D+00 E=-1.920135D-02
MO Center= -4.2D-01, -1.1D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.326083 6 Cl s 249 -0.791292 8 Cl s
139 0.648921 5 C px 140 -0.578318 5 C py
268 0.572694 9 H s 138 -0.483947 5 C s
141 0.476262 5 C pz 14 -0.424548 1 O s
177 -0.425477 6 Cl py 178 0.392801 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.522551D-02
MO Center= -1.3D-01, -9.2D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.434381 5 C s 249 1.350002 8 Cl s
212 -1.143442 7 Cl s 175 -1.093761 6 Cl s
139 -0.981015 5 C px 268 0.845367 9 H s
109 -0.765961 4 O s 140 0.765370 5 C py
215 0.484163 7 Cl pz 250 -0.466588 8 Cl px
Vector 55 Occ=0.000000D+00 E=-2.778460D-04
MO Center= -9.0D-01, 1.4D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.459650 8 Cl s 212 1.446960 7 Cl s
141 -0.941348 5 C pz 14 -0.918395 1 O s
50 -0.891219 2 S pz 139 0.809846 5 C px
80 0.737796 3 O s 138 0.736925 5 C s
268 0.647250 9 H s 140 -0.594948 5 C py
Vector 56 Occ=0.000000D+00 E= 1.535342D-02
MO Center= 1.9D-01, 8.8D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.028760 8 Cl s 139 -2.301109 5 C px
51 -1.984528 2 S s 138 -1.576013 5 C s
140 1.413523 5 C py 250 -1.104364 8 Cl px
175 -1.029643 6 Cl s 134 0.981670 5 C s
53 -0.627430 2 S py 212 -0.500451 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.910327D-02
MO Center= -1.4D+00, -5.9D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.614608 5 C s 139 -2.183280 5 C px
175 -1.879686 6 Cl s 249 1.874792 8 Cl s
35 1.477205 2 S s 52 -1.421093 2 S px
212 -1.031965 7 Cl s 109 -1.022063 4 O s
49 -0.951566 2 S py 140 0.817410 5 C py
Vector 58 Occ=0.000000D+00 E= 3.180917D-02
MO Center= -3.6D-01, -2.0D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.186974 2 S s 52 0.739313 2 S px
268 -0.674341 9 H s 14 -0.660199 1 O s
140 -0.654209 5 C py 48 -0.578345 2 S px
54 -0.531543 2 S pz 250 0.518325 8 Cl px
134 -0.466198 5 C s 35 0.462365 2 S s
Vector 59 Occ=0.000000D+00 E= 4.933659D-02
MO Center= 5.9D-01, 2.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.951960 7 Cl s 175 -1.681946 6 Cl s
138 -1.536857 5 C s 215 -1.186114 7 Cl pz
178 -0.987372 6 Cl pz 141 -0.955594 5 C pz
177 0.777312 6 Cl py 54 -0.742311 2 S pz
267 0.642561 9 H s 159 0.582799 6 Cl s
Vector 60 Occ=0.000000D+00 E= 5.717875D-02
MO Center= 4.8D-02, 4.6D-01, 3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.988930 7 Cl s 249 -1.647578 8 Cl s
52 -1.308512 2 S px 250 1.000491 8 Cl px
141 -0.966050 5 C pz 48 0.960808 2 S px
139 0.924100 5 C px 215 -0.904437 7 Cl pz
214 -0.874066 7 Cl py 109 -0.810260 4 O s
Vector 61 Occ=0.000000D+00 E= 6.462642D-02
MO Center= 5.6D-01, -3.3D-01, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.923768 5 C s 51 -5.835908 2 S s
139 -3.947107 5 C px 175 -2.617921 6 Cl s
52 -2.069073 2 S px 212 -1.657842 7 Cl s
14 1.490930 1 O s 249 1.189951 8 Cl s
268 1.089420 9 H s 80 1.006914 3 O s
Vector 62 Occ=0.000000D+00 E= 7.032874D-02
MO Center= -9.4D-01, -8.2D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.651869 2 S s 138 -2.212795 5 C s
249 2.053465 8 Cl s 53 -1.945986 2 S py
268 -1.679410 9 H s 139 -1.116203 5 C px
80 -1.107898 3 O s 14 -1.097950 1 O s
140 1.093597 5 C py 175 -0.787266 6 Cl s
Vector 63 Occ=0.000000D+00 E= 7.957105D-02
MO Center= -2.1D-01, 4.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.013013 5 C s 140 4.094211 5 C py
175 -3.427861 6 Cl s 212 -2.936123 7 Cl s
134 -1.794777 5 C s 178 -1.658157 6 Cl pz
215 1.604170 7 Cl pz 53 -1.152005 2 S py
110 0.703472 4 O px 267 -0.650588 9 H s
Vector 64 Occ=0.000000D+00 E= 8.288095D-02
MO Center= -1.1D+00, -8.1D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.242497 2 S s 138 -4.983108 5 C s
268 -2.223299 9 H s 53 -2.036352 2 S py
54 1.950384 2 S pz 175 1.630962 6 Cl s
14 -1.527533 1 O s 212 1.419817 7 Cl s
50 -1.381655 2 S pz 139 0.990828 5 C px
Vector 65 Occ=0.000000D+00 E= 9.288269D-02
MO Center= -2.0D-01, -3.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.440336 5 C s 51 -4.584975 2 S s
175 -2.207302 6 Cl s 52 -2.172527 2 S px
249 -1.734853 8 Cl s 80 1.619473 3 O s
267 -1.302916 9 H s 14 1.179365 1 O s
141 -1.148003 5 C pz 251 -1.122460 8 Cl py
Vector 66 Occ=0.000000D+00 E= 9.970717D-02
MO Center= 5.4D-01, -6.5D-02, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.452198 7 Cl s 141 2.266255 5 C pz
138 2.030380 5 C s 175 1.997089 6 Cl s
268 -1.375835 9 H s 53 -1.155306 2 S py
51 1.117078 2 S s 249 -0.954044 8 Cl s
52 -0.768550 2 S px 139 0.691501 5 C px
Vector 67 Occ=0.000000D+00 E= 1.083645D-01
MO Center= 1.0D+00, 2.8D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.002963 8 Cl s 138 9.802293 5 C s
139 9.417412 5 C px 51 6.728823 2 S s
175 -5.419617 6 Cl s 141 -3.249130 5 C pz
140 3.050439 5 C py 52 2.172332 2 S px
250 2.163756 8 Cl px 212 -2.130745 7 Cl s
Vector 68 Occ=0.000000D+00 E= 1.090770D-01
MO Center= 4.5D-01, 1.3D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.485339 5 C s 212 -7.006149 7 Cl s
141 5.943867 5 C pz 249 -3.942233 8 Cl s
139 3.345388 5 C px 175 2.430151 6 Cl s
54 -2.081210 2 S pz 252 -1.915457 8 Cl pz
215 1.899788 7 Cl pz 213 -1.285815 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129743D-01
MO Center= 1.1D+00, 2.7D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.021013 5 C s 175 -6.945055 6 Cl s
212 -5.959057 7 Cl s 140 3.814168 5 C py
215 2.458670 7 Cl pz 51 -2.364668 2 S s
139 -2.201783 5 C px 178 -2.139808 6 Cl pz
177 1.587705 6 Cl py 267 1.405946 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209392D-01
MO Center= 8.5D-01, -1.2D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.167845 5 C s 212 -8.253914 7 Cl s
249 -3.396745 8 Cl s 141 3.261128 5 C pz
140 3.185054 5 C py 175 -2.774557 6 Cl s
51 2.534606 2 S s 139 2.182690 5 C px
215 1.939098 7 Cl pz 252 -1.883605 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.232854D-01
MO Center= 5.4D-01, 1.1D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.821260 7 Cl s 138 -5.852654 5 C s
141 -5.375317 5 C pz 214 -2.701110 7 Cl py
177 1.974477 6 Cl py 175 -1.680329 6 Cl s
178 1.482468 6 Cl pz 249 1.183574 8 Cl s
139 -0.931870 5 C px 176 -0.659739 6 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285135D-01
MO Center= 1.7D-02, 7.1D-01, -3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.107463 5 C s 175 -12.435476 6 Cl s
212 -6.530962 7 Cl s 140 5.742185 5 C py
51 2.955756 2 S s 178 -2.585410 6 Cl pz
177 2.482762 6 Cl py 215 2.362387 7 Cl pz
141 -2.304623 5 C pz 139 -1.975143 5 C px
Vector 73 Occ=0.000000D+00 E= 1.345682D-01
MO Center= 5.5D-01, -1.5D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.972968 5 C s 249 -11.394032 8 Cl s
212 -6.828529 7 Cl s 175 -5.900701 6 Cl s
139 4.076146 5 C px 250 3.188486 8 Cl px
109 -2.379535 4 O s 51 1.759056 2 S s
176 -1.697896 6 Cl px 178 -1.638417 6 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.461487D-01
MO Center= 6.4D-01, 2.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.713488 5 C s 249 -5.600418 8 Cl s
139 4.774323 5 C px 140 -3.293300 5 C py
51 -3.036604 2 S s 141 -2.552738 5 C pz
175 -2.224057 6 Cl s 212 -1.784607 7 Cl s
14 1.693578 1 O s 213 -1.461325 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.561400D-01
MO Center= 2.4D-01, 2.4D-02, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -11.958526 8 Cl s 138 11.430795 5 C s
139 3.786985 5 C px 250 3.530229 8 Cl px
140 -3.110252 5 C py 175 2.702529 6 Cl s
141 -1.963485 5 C pz 159 -1.874180 6 Cl s
178 1.805639 6 Cl pz 212 -1.787279 7 Cl s
Vector 76 Occ=0.000000D+00 E= 1.767215D-01
MO Center= -2.8D-01, 7.6D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -13.387725 8 Cl s 212 12.851562 7 Cl s
141 -6.773313 5 C pz 139 6.225413 5 C px
51 -4.684701 2 S s 140 -4.695392 5 C py
138 4.319486 5 C s 215 -3.570167 7 Cl pz
250 3.517472 8 Cl px 175 -3.392422 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.839879D-01
MO Center= -1.3D+00, -7.7D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.164338 5 C s 249 -10.501885 8 Cl s
212 -9.394684 7 Cl s 139 4.980258 5 C px
35 -3.816972 2 S s 140 3.776227 5 C py
175 -3.729827 6 Cl s 51 -3.433860 2 S s
14 2.614559 1 O s 215 2.477794 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.940818D-01
MO Center= -9.8D-01, -1.5D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.063661 5 C s 175 -19.817702 6 Cl s
140 8.678120 5 C py 212 -8.273026 7 Cl s
139 -4.305763 5 C px 178 -4.163126 6 Cl pz
51 -4.131103 2 S s 177 3.421110 6 Cl py
141 -2.366860 5 C pz 35 -2.162226 2 S s
Vector 79 Occ=0.000000D+00 E= 1.990768D-01
MO Center= -7.0D-02, 4.8D-02, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.440063 5 C s 139 -13.386971 5 C px
175 -12.427848 6 Cl s 212 -11.457433 7 Cl s
109 -6.777258 4 O s 249 5.446239 8 Cl s
51 -5.402770 2 S s 140 5.368660 5 C py
178 -2.738264 6 Cl pz 215 2.621012 7 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.243403D-01
MO Center= -1.6D+00, -9.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.854913 5 C s 140 4.908660 5 C py
249 4.684316 8 Cl s 212 -4.175063 7 Cl s
51 -3.040905 2 S s 139 -2.942557 5 C px
175 -2.653001 6 Cl s 80 -2.178669 3 O s
52 -2.035644 2 S px 35 1.983922 2 S s
Vector 81 Occ=0.000000D+00 E= 2.297472D-01
MO Center= -1.3D+00, -2.4D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.764481 5 C s 175 -10.819399 6 Cl s
212 -9.967868 7 Cl s 249 -9.147084 8 Cl s
140 6.067577 5 C py 109 -4.551757 4 O s
35 4.356548 2 S s 139 2.794213 5 C px
215 2.555976 7 Cl pz 52 -2.486359 2 S px
Vector 82 Occ=0.000000D+00 E= 2.328086D-01
MO Center= -1.1D+00, -6.4D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.924154 5 C s 212 -16.181726 7 Cl s
175 -13.062228 6 Cl s 140 7.669847 5 C py
134 -4.832500 5 C s 215 3.692588 7 Cl pz
139 -3.525624 5 C px 51 -3.258013 2 S s
178 -2.861284 6 Cl pz 141 2.636428 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.422859D-01
MO Center= -1.7D+00, -8.7D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.426739 8 Cl s 139 -9.851334 5 C px
51 -5.078919 2 S s 109 -3.138099 4 O s
134 2.731521 5 C s 140 2.610303 5 C py
80 -2.520616 3 O s 141 2.476816 5 C pz
267 2.487323 9 H s 250 -2.250465 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.583764D-01
MO Center= -2.3D+00, -1.4D-01, -9.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.593932 5 C s 212 -6.890038 7 Cl s
249 -6.041824 8 Cl s 51 -5.062983 2 S s
110 -4.092275 4 O px 48 -3.986160 2 S px
175 -3.408852 6 Cl s 109 2.283363 4 O s
139 2.265550 5 C px 49 1.842547 2 S py
Vector 85 Occ=0.000000D+00 E= 2.638107D-01
MO Center= -1.4D+00, -7.8D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.081742 5 C s 139 -10.019689 5 C px
249 9.455929 8 Cl s 175 -9.042866 6 Cl s
212 -9.067741 7 Cl s 51 -8.811890 2 S s
140 6.640863 5 C py 267 3.784025 9 H s
48 -3.481605 2 S px 80 -3.282065 3 O s
Vector 86 Occ=0.000000D+00 E= 2.779071D-01
MO Center= -1.1D+00, -3.9D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.683771 5 C s 212 -6.239750 7 Cl s
175 -5.783592 6 Cl s 249 -3.719599 8 Cl s
140 3.318319 5 C py 80 -2.998833 3 O s
53 2.545774 2 S py 49 -2.324550 2 S py
267 2.248200 9 H s 35 2.160085 2 S s
Vector 87 Occ=0.000000D+00 E= 2.865720D-01
MO Center= -1.0D+00, -8.0D-01, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.843679 5 C s 249 -16.379673 8 Cl s
51 -12.753815 2 S s 175 -6.358858 6 Cl s
14 5.006225 1 O s 109 -5.003509 4 O s
140 -4.848594 5 C py 250 4.491584 8 Cl px
139 3.324641 5 C px 53 3.200568 2 S py
Vector 88 Occ=0.000000D+00 E= 2.913491D-01
MO Center= -5.4D-01, -1.0D+00, -5.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 8.659699 5 C pz 175 8.370509 6 Cl s
212 -7.034023 7 Cl s 14 5.251562 1 O s
50 3.423584 2 S pz 80 -3.107223 3 O s
139 2.835153 5 C px 112 -2.727278 4 O pz
177 -1.989557 6 Cl py 140 -1.843695 5 C py
Vector 89 Occ=0.000000D+00 E= 3.063611D-01
MO Center= -6.5D-01, -3.7D-01, -5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.017006 5 C s 212 -7.369668 7 Cl s
175 -4.453978 6 Cl s 109 -4.374937 4 O s
110 -3.094246 4 O px 80 -3.022200 3 O s
14 -2.708072 1 O s 51 2.635961 2 S s
49 -2.473877 2 S py 249 -2.351469 8 Cl s
Vector 90 Occ=0.000000D+00 E= 3.127856D-01
MO Center= -1.2D+00, -9.0D-01, 5.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.473716 5 C s 249 -10.566674 8 Cl s
212 -5.259179 7 Cl s 109 -5.023369 4 O s
175 -3.598785 6 Cl s 139 3.354391 5 C px
267 2.775070 9 H s 250 2.527667 8 Cl px
49 2.176624 2 S py 140 -1.999253 5 C py
Vector 91 Occ=0.000000D+00 E= 3.230455D-01
MO Center= -1.9D-01, 2.3D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.258564 5 C s 175 -13.231050 6 Cl s
212 -10.041991 7 Cl s 14 -6.568578 1 O s
50 -5.721997 2 S pz 51 -4.720229 2 S s
140 3.829325 5 C py 109 -3.622891 4 O s
139 -3.561875 5 C px 249 -3.448205 8 Cl s
Vector 92 Occ=0.000000D+00 E= 3.349319D-01
MO Center= -8.9D-01, -2.6D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.793858 5 C s 80 -10.696634 3 O s
175 -6.117436 6 Cl s 14 5.387680 1 O s
212 -5.010424 7 Cl s 50 3.280183 2 S pz
109 -2.978895 4 O s 141 -2.763953 5 C pz
83 2.709822 3 O pz 267 2.696582 9 H s
Vector 93 Occ=0.000000D+00 E= 3.397435D-01
MO Center= 4.9D-01, 1.2D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.018252 3 O s 51 -5.052358 2 S s
140 -4.125151 5 C py 139 3.888545 5 C px
14 3.136177 1 O s 212 3.011877 7 Cl s
233 -2.419512 8 Cl s 249 -2.375340 8 Cl s
49 2.352696 2 S py 267 -2.010303 9 H s
Vector 94 Occ=0.000000D+00 E= 3.493605D-01
MO Center= -5.9D-02, 4.1D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.285849 5 C s 175 -10.805302 6 Cl s
212 -7.164749 7 Cl s 139 -5.173614 5 C px
14 -4.746333 1 O s 140 4.664881 5 C py
50 -3.998151 2 S pz 178 -3.487685 6 Cl pz
80 -3.396652 3 O s 267 2.513823 9 H s
Vector 95 Occ=0.000000D+00 E= 3.568441D-01
MO Center= -1.8D-01, 1.8D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.547772 5 C s 212 -14.779227 7 Cl s
175 -11.066179 6 Cl s 139 -8.928411 5 C px
109 -8.280830 4 O s 140 8.204100 5 C py
134 -4.488549 5 C s 249 4.505785 8 Cl s
141 4.243108 5 C pz 215 3.493235 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.775290D-01
MO Center= 2.9D-01, -5.2D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.993599 5 C s 51 -6.545142 2 S s
249 -6.093377 8 Cl s 14 5.940424 1 O s
141 -3.916947 5 C pz 109 -3.492607 4 O s
134 3.255254 5 C s 80 3.088607 3 O s
212 3.077712 7 Cl s 139 2.833764 5 C px
Vector 97 Occ=0.000000D+00 E= 3.874840D-01
MO Center= -1.8D-02, 5.8D-01, 9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.216100 5 C s 134 10.742966 5 C s
212 -8.644312 7 Cl s 109 -5.231301 4 O s
175 -4.711960 6 Cl s 159 -3.455174 6 Cl s
130 -2.985891 5 C s 249 -2.824125 8 Cl s
141 2.736586 5 C pz 196 -2.305012 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.966136D-01
MO Center= -4.7D-01, 2.0D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.607940 5 C s 175 -12.608041 6 Cl s
212 -8.510871 7 Cl s 109 -7.856789 4 O s
139 -7.306625 5 C px 134 5.035448 5 C s
140 4.600387 5 C py 80 3.469268 3 O s
14 -3.247140 1 O s 267 -2.623676 9 H s
Vector 99 Occ=0.000000D+00 E= 3.998689D-01
MO Center= 2.1D-01, -5.5D-02, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.197367 5 C s 175 -5.757388 6 Cl s
141 -4.575040 5 C pz 134 4.330622 5 C s
109 -4.226560 4 O s 14 2.726512 1 O s
196 -2.255474 7 Cl s 233 -2.141738 8 Cl s
249 -1.979260 8 Cl s 246 1.525022 8 Cl px
Vector 100 Occ=0.000000D+00 E= 4.084069D-01
MO Center= 7.5D-02, 3.9D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.475676 5 C s 212 -6.689109 7 Cl s
175 -4.436408 6 Cl s 80 -4.022281 3 O s
139 -3.967289 5 C px 109 -2.528018 4 O s
140 1.838382 5 C py 211 1.733044 7 Cl pz
49 -1.588044 2 S py 50 1.330788 2 S pz
Vector 101 Occ=0.000000D+00 E= 4.257685D-01
MO Center= 1.8D+00, 4.3D-02, -3.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.575317 5 C s 212 -2.207724 7 Cl s
248 1.791426 8 Cl pz 137 -1.776624 5 C pz
14 1.604288 1 O s 196 1.561256 7 Cl s
159 -1.386048 6 Cl s 80 -1.287468 3 O s
109 -1.182615 4 O s 252 -1.186218 8 Cl pz
Vector 102 Occ=0.000000D+00 E= 4.279131D-01
MO Center= 1.7D+00, 1.1D-01, -3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.186856 5 C s 249 -2.876304 8 Cl s
139 2.058847 5 C px 159 -1.923535 6 Cl s
51 -1.894272 2 S s 14 1.781424 1 O s
247 -1.669925 8 Cl py 233 -1.653342 8 Cl s
105 1.485323 4 O s 196 -1.299949 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.343916D-01
MO Center= 1.1D+00, 2.0D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.183072 5 C s 134 5.080145 5 C s
249 -4.877903 8 Cl s 139 2.837407 5 C px
212 -2.672159 7 Cl s 175 -1.628821 6 Cl s
267 1.498514 9 H s 130 -1.490001 5 C s
35 -1.456628 2 S s 110 -1.062513 4 O px
Vector 104 Occ=0.000000D+00 E= 4.357814D-01
MO Center= 1.3D+00, 5.6D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.517105 7 Cl px 209 -1.428897 7 Cl px
80 -1.300126 3 O s 249 1.155743 8 Cl s
252 -1.093453 8 Cl pz 248 0.851531 8 Cl pz
139 -0.792944 5 C px 233 -0.787210 8 Cl s
250 -0.748669 8 Cl px 138 -0.721636 5 C s
Vector 105 Occ=0.000000D+00 E= 4.375166D-01
MO Center= 6.3D-01, 6.6D-01, -6.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.520504 8 Cl s 249 -1.945378 8 Cl s
110 1.868170 4 O px 51 1.823698 2 S s
139 1.373513 5 C px 135 -1.139678 5 C px
174 -1.135693 6 Cl pz 250 1.126855 8 Cl px
178 1.067922 6 Cl pz 136 1.041643 5 C py
Vector 106 Occ=0.000000D+00 E= 4.462158D-01
MO Center= 5.4D-01, 1.0D+00, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.802145 2 S s 249 2.519523 8 Cl s
138 -2.503336 5 C s 14 -1.971567 1 O s
134 -1.879955 5 C s 139 -1.836844 5 C px
212 1.752172 7 Cl s 196 -1.487704 7 Cl s
210 -1.440736 7 Cl py 175 -1.290547 6 Cl s
Vector 107 Occ=0.000000D+00 E= 4.626241D-01
MO Center= 7.3D-02, 4.4D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.904129 8 Cl s 139 -7.371096 5 C px
14 -6.636856 1 O s 138 -6.285698 5 C s
35 4.474187 2 S s 134 -4.324500 5 C s
80 -3.865021 3 O s 49 -3.181642 2 S py
109 2.780020 4 O s 48 -2.515562 2 S px
Vector 108 Occ=0.000000D+00 E= 4.691905D-01
MO Center= 7.1D-01, 4.2D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.646873 8 Cl s 139 -5.466749 5 C px
80 -4.926052 3 O s 212 -2.508876 7 Cl s
134 -2.245923 5 C s 267 2.190855 9 H s
138 -1.974464 5 C s 49 -1.947679 2 S py
83 1.591693 3 O pz 35 1.426162 2 S s
Vector 109 Occ=0.000000D+00 E= 4.771025D-01
MO Center= 9.0D-01, 8.4D-01, -4.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.017518 8 Cl s 35 -3.582984 2 S s
175 -3.529270 6 Cl s 159 3.300390 6 Cl s
196 2.813280 7 Cl s 212 -2.279863 7 Cl s
51 2.235383 2 S s 80 1.579411 3 O s
233 -1.322001 8 Cl s 158 -1.219279 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.833415D-01
MO Center= 2.7D-01, -1.6D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.219361 5 C s 175 -6.896596 6 Cl s
140 5.789692 5 C py 14 -5.413236 1 O s
212 -5.203359 7 Cl s 249 4.746735 8 Cl s
139 -3.072056 5 C px 50 -2.553219 2 S pz
35 2.276447 2 S s 196 -2.085485 7 Cl s
Vector 111 Occ=0.000000D+00 E= 4.912685D-01
MO Center= 6.4D-01, 3.7D-02, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.390831 5 C s 212 -10.422160 7 Cl s
140 5.700542 5 C py 175 -5.592158 6 Cl s
80 -5.284754 3 O s 233 -3.270808 8 Cl s
249 3.101685 8 Cl s 134 -2.804408 5 C s
141 2.339314 5 C pz 267 2.311528 9 H s
Vector 112 Occ=0.000000D+00 E= 4.991068D-01
MO Center= 5.5D-01, -1.5D-02, -4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.737188 3 O s 212 3.683753 7 Cl s
50 -2.974207 2 S pz 35 -2.896510 2 S s
14 -2.783150 1 O s 138 -2.725535 5 C s
109 2.366862 4 O s 175 -2.346206 6 Cl s
159 2.020958 6 Cl s 141 -1.499342 5 C pz
Vector 113 Occ=0.000000D+00 E= 5.194231D-01
MO Center= -5.3D-01, -1.2D-01, 4.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.466810 5 C s 51 -11.364668 2 S s
175 -9.114209 6 Cl s 212 -8.965661 7 Cl s
139 -7.468338 5 C px 35 -6.136796 2 S s
140 4.949449 5 C py 159 -4.397670 6 Cl s
196 -4.401245 7 Cl s 267 3.739529 9 H s
center of mass
--------------
x = -0.05149039 y = 0.03538694 z = -0.06686638
moments of inertia (a.u.)
------------------
1384.287364556231 -439.006826059422 32.862220937619
-439.006826059422 2582.385047144103 52.732734687597
32.862220937619 52.732734687597 2539.985301629444
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.497747 5.005712 5.005712 -10.509171
1 0 1 0 -0.398973 0.030550 0.030550 -0.460074
1 0 0 1 0.450696 3.003221 3.003221 -5.555746
2 2 0 0 -53.316358 -492.959367 -492.959367 932.602376
2 1 1 0 1.068695 -113.610038 -113.610038 228.288771
2 1 0 1 -2.638090 8.320673 8.320673 -19.279435
2 0 2 0 -50.609281 -194.937968 -194.937968 339.266655
2 0 1 1 -2.003928 14.101071 14.101071 -30.206070
2 0 0 2 -56.759851 -203.933585 -203.933585 351.107318
Line search:
step= 1.00 grad=-1.3D-05 hess= 4.0D-06 energy= -2043.316140 mode=downhill
new step= 1.69 predicted energy= -2043.316142
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43112999 -0.94956358 -1.19149062
2 S 16.0000 -1.90319490 -0.38498029 0.02853561
3 O 8.0000 -2.20276538 -1.41351904 1.24189712
4 O 8.0000 -0.14805455 -0.81621875 -0.05783546
5 C 6.0000 0.75200913 0.17832894 -0.06874617
6 Cl 17.0000 0.39432901 1.42724236 -1.35014336
7 Cl 17.0000 0.83192365 1.05036115 1.53243191
8 Cl 17.0000 2.35521503 -0.55866028 -0.40685872
9 H 1.0000 -2.20736607 -2.32731582 0.90914244
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.1500847872
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.4257664860 -0.4335085143 -5.5253496589
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 256.5
Time prior to 1st pass: 256.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3161245324 -2.83D+03 6.83D-05 1.05D-04 257.5
d= 0,ls=0.0,diis 2 -2043.3161408104 -1.63D-05 2.38D-05 9.71D-06 258.6
d= 0,ls=0.0,diis 3 -2043.3161373785 3.43D-06 1.54D-05 4.58D-05 259.6
d= 0,ls=0.0,diis 4 -2043.3161418104 -4.43D-06 2.45D-06 2.71D-07 260.6
d= 0,ls=0.0,diis 5 -2043.3161418281 -1.77D-08 9.16D-07 1.03D-07 261.6
Total DFT energy = -2043.316141828072
One electron energy = -4376.224682367008
Coulomb energy = 1692.774902559815
Exchange-Corr. energy = -142.016446808083
Nuclear repulsion energy = 782.150084787205
Numeric. integr. density = 97.999998547410
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093798D+00
MO Center= -1.9D+00, -3.8D-01, 3.0D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.643834 2 S py 37 0.344842 2 S py
41 0.291212 2 S pz 38 0.156040 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174271D+00
MO Center= -1.8D+00, -9.4D-01, 7.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332391 2 S s 72 0.299308 3 O s
6 0.263006 1 O s 101 0.216093 4 O s
76 0.185587 3 O s 33 -0.184433 2 S s
10 0.167816 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113134D+00
MO Center= -4.2D-01, -6.6D-01, 7.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.428650 4 O s 105 0.275939 4 O s
130 0.230071 5 C s 72 -0.217343 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079469D+00
MO Center= -2.2D+00, -1.1D+00, -3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388528 1 O s 72 -0.373903 3 O s
76 -0.226363 3 O s 10 0.218893 1 O s
Vector 28 Occ=2.000000D+00 E=-9.179845D-01
MO Center= 9.5D-01, 3.3D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.345187 8 Cl s 158 0.314668 6 Cl s
195 0.303612 7 Cl s 130 0.266394 5 C s
101 -0.201433 4 O s 231 -0.195463 8 Cl s
157 -0.176200 6 Cl s 194 -0.170125 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.521611D-01
MO Center= 1.4D+00, 2.3D-01, -4.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.540651 8 Cl s 158 -0.408929 6 Cl s
231 -0.297566 8 Cl s 157 0.227343 6 Cl s
195 -0.198765 7 Cl s 233 0.190712 8 Cl s
230 -0.164315 8 Cl s 159 -0.156547 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.467866D-01
MO Center= 7.1D-01, 1.0D+00, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.558110 7 Cl s 158 -0.421716 6 Cl s
194 -0.310503 7 Cl s 157 0.234877 6 Cl s
196 0.215272 7 Cl s 193 -0.171610 7 Cl s
159 -0.164792 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.531051D-01
MO Center= -1.4D+00, -8.4D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.483630 2 S s 33 -0.233783 2 S s
6 -0.219024 1 O s 232 0.167634 8 Cl s
10 -0.166638 1 O s 74 0.162284 3 O py
35 0.152619 2 S s
Vector 32 Occ=2.000000D+00 E=-6.562074D-01
MO Center= -5.1D-01, -5.6D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.322268 5 C s 232 -0.199139 8 Cl s
74 0.174821 3 O py 102 0.164219 4 O px
195 -0.162306 7 Cl s 45 -0.155649 2 S px
Vector 33 Occ=2.000000D+00 E=-5.859728D-01
MO Center= -5.9D-01, -1.4D-01, -5.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.259364 5 C s 138 -0.245982 5 C s
158 -0.197282 6 Cl s 34 0.178021 2 S s
74 -0.177856 3 O py 10 -0.150310 1 O s
Vector 34 Occ=2.000000D+00 E=-5.501143D-01
MO Center= -1.0D+00, -4.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.276571 5 C s 10 -0.232781 1 O s
34 0.208907 2 S s 6 -0.172408 1 O s
35 0.151194 2 S s
Vector 35 Occ=2.000000D+00 E=-5.364623D-01
MO Center= -7.7D-01, -7.1D-01, -4.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.201322 5 C s 46 0.195929 2 S py
10 0.168261 1 O s 75 0.161703 3 O pz
243 0.153574 8 Cl px 9 -0.151726 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.174949D-01
MO Center= 3.5D-01, 2.7D-01, 8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240839 5 C pz 104 0.198183 4 O pz
108 0.174914 4 O pz 170 0.175631 6 Cl py
208 -0.158853 7 Cl pz 129 0.151895 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.016483D-01
MO Center= -6.5D-01, -6.6D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213812 3 O pz 46 0.193616 2 S py
243 -0.174271 8 Cl px 131 0.170009 5 C px
79 0.165463 3 O pz 76 0.153274 3 O s
Vector 38 Occ=2.000000D+00 E=-4.552309D-01
MO Center= -7.5D-01, -5.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.199545 4 O s 138 -0.200519 5 C s
45 -0.176962 2 S px 73 -0.176703 3 O px
243 0.160510 8 Cl px 77 -0.157873 3 O px
132 0.153616 5 C py 101 0.150415 4 O s
Vector 39 Occ=2.000000D+00 E=-4.439236D-01
MO Center= -2.0D+00, -7.2D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.261973 1 O px 11 0.219622 1 O px
46 -0.201511 2 S py 3 0.177765 1 O px
76 0.156639 3 O s
Vector 40 Occ=2.000000D+00 E=-4.167206D-01
MO Center= -1.3D+00, -8.4D-01, 3.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.304162 3 O px 77 0.283181 3 O px
69 0.209076 3 O px 138 0.177153 5 C s
Vector 41 Occ=2.000000D+00 E=-3.930644D-01
MO Center= -4.8D-01, -3.5D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.167061 6 Cl px 244 0.164832 8 Cl py
9 0.160151 1 O pz 104 0.155530 4 O pz
138 -0.156083 5 C s 208 0.152206 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.713239D-01
MO Center= 6.5D-01, -2.0D-02, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.328648 7 Cl px 197 -0.206269 7 Cl px
209 0.202754 7 Cl px 243 0.197574 8 Cl px
245 0.188343 8 Cl pz 244 0.166778 8 Cl py
203 0.155277 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.660304D-01
MO Center= -3.8D-01, -2.4D-01, -6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.264267 6 Cl px 245 -0.199587 8 Cl pz
160 -0.165106 6 Cl px 172 0.163607 6 Cl px
8 0.160919 1 O py 12 0.154210 1 O py
Vector 44 Occ=2.000000D+00 E=-3.615573D-01
MO Center= 5.5D-01, 1.0D+00, -4.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.345769 6 Cl py 207 0.340516 7 Cl py
161 -0.215681 6 Cl py 198 -0.212167 7 Cl py
173 0.207231 6 Cl py 210 0.206725 7 Cl py
167 0.162560 6 Cl py 204 0.159793 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.477274D-01
MO Center= 3.8D-01, -9.6D-03, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.253154 8 Cl pz 171 0.250752 6 Cl pz
208 0.238164 7 Cl pz 104 0.234878 4 O pz
108 0.232166 4 O pz 248 0.169098 8 Cl pz
100 0.162169 4 O pz 162 -0.158906 6 Cl pz
236 -0.156820 8 Cl pz 174 0.152369 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.331686D-01
MO Center= 8.9D-02, 2.7D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.326882 6 Cl px 244 -0.259742 8 Cl py
172 0.223277 6 Cl px 206 0.210749 7 Cl px
160 -0.201601 6 Cl px 35 0.176362 2 S s
247 -0.170435 8 Cl py 8 -0.162956 1 O py
34 0.162854 2 S s 12 -0.160437 1 O py
Vector 47 Occ=2.000000D+00 E=-3.277901D-01
MO Center= 3.9D-01, -4.5D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.340123 8 Cl py 247 0.226866 8 Cl py
35 0.221191 2 S s 243 0.212586 8 Cl px
235 -0.208648 8 Cl py 8 -0.172396 1 O py
12 -0.171209 1 O py 106 0.161506 4 O px
241 0.158726 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.245894D-01
MO Center= 6.8D-01, 6.3D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.292434 7 Cl px 207 0.221267 7 Cl py
245 -0.216768 8 Cl pz 169 -0.211349 6 Cl px
209 0.203079 7 Cl px 170 -0.184574 6 Cl py
197 -0.180334 7 Cl px 108 0.179333 4 O pz
104 0.169902 4 O pz 208 -0.156028 7 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.171043D-01
MO Center= 1.1D+00, 7.2D-01, 1.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.318134 8 Cl pz 207 0.275707 7 Cl py
171 -0.252656 6 Cl pz 248 0.218756 8 Cl pz
206 -0.213447 7 Cl px 170 -0.212317 6 Cl py
236 -0.193754 8 Cl pz 210 0.187845 7 Cl py
174 -0.176837 6 Cl pz 198 -0.168610 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.421140D-02
MO Center= -1.4D+00, -2.0D-01, -7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.324453 5 C s 48 -0.755327 2 S px
175 -0.619540 6 Cl s 212 -0.534086 7 Cl s
45 -0.507399 2 S px 80 -0.410922 3 O s
109 0.374433 4 O s 140 0.324620 5 C py
42 -0.246137 2 S px 110 -0.228588 4 O px
Vector 51 Occ=0.000000D+00 E=-6.738608D-02
MO Center= 1.1D+00, 3.6D-01, -7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.027415 5 C s 249 -1.529378 8 Cl s
175 -1.337418 6 Cl s 212 -1.330217 7 Cl s
134 0.757609 5 C s 139 0.597058 5 C px
140 0.482182 5 C py 130 0.472915 5 C s
215 0.442309 7 Cl pz 250 0.440967 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.983052D-02
MO Center= -1.4D+00, -8.7D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.104635 7 Cl s 138 -0.831001 5 C s
50 0.789617 2 S pz 80 -0.757883 3 O s
14 0.720700 1 O s 268 0.671542 9 H s
249 -0.567323 8 Cl s 51 -0.547042 2 S s
141 -0.531288 5 C pz 140 -0.467607 5 C py
Vector 53 Occ=0.000000D+00 E=-1.915144D-02
MO Center= -4.3D-01, -1.2D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.319826 6 Cl s 249 -0.789721 8 Cl s
139 0.644511 5 C px 140 -0.577708 5 C py
268 0.577306 9 H s 141 0.475794 5 C pz
138 -0.472262 5 C s 14 -0.430599 1 O s
177 -0.423482 6 Cl py 178 0.390811 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.524803D-02
MO Center= -1.3D-01, -9.1D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.435928 5 C s 249 1.354328 8 Cl s
212 -1.144004 7 Cl s 175 -1.099131 6 Cl s
139 -0.983898 5 C px 268 0.841002 9 H s
140 0.769857 5 C py 109 -0.764843 4 O s
215 0.484198 7 Cl pz 250 -0.467912 8 Cl px
Vector 55 Occ=0.000000D+00 E=-2.517348D-04
MO Center= -9.0D-01, 1.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.445803 7 Cl s 249 -1.447112 8 Cl s
141 -0.940717 5 C pz 14 -0.918467 1 O s
50 -0.889766 2 S pz 139 0.801872 5 C px
80 0.740237 3 O s 138 0.733166 5 C s
268 0.642463 9 H s 140 -0.589650 5 C py
Vector 56 Occ=0.000000D+00 E= 1.535988D-02
MO Center= 1.8D-01, 8.9D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.027050 8 Cl s 139 -2.298545 5 C px
51 -1.978535 2 S s 138 -1.581157 5 C s
140 1.412045 5 C py 250 -1.103035 8 Cl px
175 -1.022931 6 Cl s 134 0.981490 5 C s
53 -0.630518 2 S py 212 -0.501170 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.906306D-02
MO Center= -1.4D+00, -6.0D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.629411 5 C s 139 -2.174721 5 C px
175 -1.859293 6 Cl s 249 1.855621 8 Cl s
35 1.486582 2 S s 52 -1.409406 2 S px
212 -1.037022 7 Cl s 109 -1.027934 4 O s
49 -0.958341 2 S py 140 0.799342 5 C py
Vector 58 Occ=0.000000D+00 E= 3.173203D-02
MO Center= -3.5D-01, -2.0D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.188968 2 S s 52 0.767551 2 S px
140 -0.672972 5 C py 268 -0.659928 9 H s
14 -0.650591 1 O s 48 -0.582043 2 S px
250 0.533166 8 Cl px 54 -0.526747 2 S pz
134 -0.472004 5 C s 35 0.440671 2 S s
Vector 59 Occ=0.000000D+00 E= 4.930860D-02
MO Center= 5.8D-01, 2.4D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.934033 7 Cl s 175 -1.688530 6 Cl s
138 -1.506649 5 C s 215 -1.179392 7 Cl pz
178 -0.991875 6 Cl pz 141 -0.948068 5 C pz
177 0.779495 6 Cl py 54 -0.748612 2 S pz
267 0.643860 9 H s 51 0.581807 2 S s
Vector 60 Occ=0.000000D+00 E= 5.720065D-02
MO Center= 5.1D-02, 4.5D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.977845 7 Cl s 249 -1.640136 8 Cl s
52 -1.310638 2 S px 250 1.002693 8 Cl px
48 0.961426 2 S px 141 -0.960445 5 C pz
139 0.908142 5 C px 215 -0.904507 7 Cl pz
214 -0.872168 7 Cl py 109 -0.812131 4 O s
Vector 61 Occ=0.000000D+00 E= 6.459312D-02
MO Center= 5.6D-01, -3.2D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.975780 5 C s 51 -5.854071 2 S s
139 -3.957326 5 C px 175 -2.629185 6 Cl s
52 -2.066356 2 S px 212 -1.681699 7 Cl s
14 1.489257 1 O s 249 1.188503 8 Cl s
268 1.093371 9 H s 80 1.006167 3 O s
Vector 62 Occ=0.000000D+00 E= 7.027229D-02
MO Center= -9.4D-01, -8.2D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.625947 2 S s 138 -2.143942 5 C s
249 2.041320 8 Cl s 53 -1.945855 2 S py
268 -1.685066 9 H s 139 -1.118203 5 C px
80 -1.107170 3 O s 140 1.101674 5 C py
14 -1.093189 1 O s 175 -0.790774 6 Cl s
Vector 63 Occ=0.000000D+00 E= 7.962379D-02
MO Center= -2.1D-01, 4.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.033415 5 C s 140 4.091891 5 C py
175 -3.427013 6 Cl s 212 -2.949365 7 Cl s
134 -1.792358 5 C s 178 -1.661959 6 Cl pz
215 1.606998 7 Cl pz 53 -1.148977 2 S py
110 0.700870 4 O px 267 -0.641082 9 H s
Vector 64 Occ=0.000000D+00 E= 8.288726D-02
MO Center= -1.1D+00, -7.9D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.240771 2 S s 138 -4.986257 5 C s
268 -2.222070 9 H s 53 -2.040872 2 S py
54 1.948306 2 S pz 175 1.602337 6 Cl s
14 -1.529961 1 O s 212 1.428560 7 Cl s
50 -1.384358 2 S pz 139 0.967175 5 C px
Vector 65 Occ=0.000000D+00 E= 9.290496D-02
MO Center= -2.1D-01, -3.3D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.493654 5 C s 51 -4.605911 2 S s
175 -2.231549 6 Cl s 52 -2.179875 2 S px
249 -1.711451 8 Cl s 80 1.618475 3 O s
267 -1.297757 9 H s 14 1.175932 1 O s
141 -1.135866 5 C pz 251 -1.118709 8 Cl py
Vector 66 Occ=0.000000D+00 E= 9.973523D-02
MO Center= 5.4D-01, -6.1D-02, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.415559 7 Cl s 141 2.254014 5 C pz
175 2.021881 6 Cl s 138 1.947190 5 C s
268 -1.373769 9 H s 53 -1.151277 2 S py
51 1.109289 2 S s 249 -0.929615 8 Cl s
52 -0.768821 2 S px 139 0.681505 5 C px
Vector 67 Occ=0.000000D+00 E= 1.084733D-01
MO Center= 1.0D+00, 2.7D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.895723 8 Cl s 138 9.772899 5 C s
139 9.296117 5 C px 51 6.691216 2 S s
175 -5.575401 6 Cl s 141 -3.427841 5 C pz
140 3.089794 5 C py 52 2.161535 2 S px
250 2.139824 8 Cl px 251 -2.130797 8 Cl py
Vector 68 Occ=0.000000D+00 E= 1.090748D-01
MO Center= 4.6D-01, 1.3D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.843905 5 C s 212 -7.093216 7 Cl s
141 5.839948 5 C pz 249 -4.221062 8 Cl s
139 3.594179 5 C px 175 2.229333 6 Cl s
54 -2.051316 2 S pz 215 1.923012 7 Cl pz
252 -1.899442 8 Cl pz 213 -1.329427 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129826D-01
MO Center= 1.1D+00, 2.7D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.822113 5 C s 175 -6.864998 6 Cl s
212 -5.868658 7 Cl s 140 3.764854 5 C py
51 -2.423304 2 S s 215 2.433074 7 Cl pz
139 -2.262337 5 C px 178 -2.124393 6 Cl pz
177 1.573344 6 Cl py 267 1.412339 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209516D-01
MO Center= 8.5D-01, -1.3D-01, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.970119 5 C s 212 -8.168548 7 Cl s
249 -3.364180 8 Cl s 141 3.253313 5 C pz
140 3.139403 5 C py 175 -2.685497 6 Cl s
51 2.522108 2 S s 139 2.185447 5 C px
215 1.921608 7 Cl pz 252 -1.888972 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.233389D-01
MO Center= 5.4D-01, 1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.880009 7 Cl s 138 -5.925610 5 C s
141 -5.393278 5 C pz 214 -2.705411 7 Cl py
177 1.970987 6 Cl py 175 -1.655050 6 Cl s
178 1.488850 6 Cl pz 249 1.211031 8 Cl s
139 -0.953593 5 C px 140 -0.666619 5 C py
Vector 72 Occ=0.000000D+00 E= 1.284594D-01
MO Center= 2.3D-02, 7.1D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.271748 5 C s 175 -12.482619 6 Cl s
212 -6.579080 7 Cl s 140 5.763395 5 C py
51 2.955385 2 S s 178 -2.600631 6 Cl pz
177 2.499361 6 Cl py 215 2.375495 7 Cl pz
141 -2.307111 5 C pz 139 -1.962088 5 C px
Vector 73 Occ=0.000000D+00 E= 1.345549D-01
MO Center= 5.6D-01, -1.5D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.832054 5 C s 249 -11.362021 8 Cl s
212 -6.834374 7 Cl s 175 -5.779173 6 Cl s
139 4.082735 5 C px 250 3.185233 8 Cl px
109 -2.371599 4 O s 51 1.768335 2 S s
176 -1.699259 6 Cl px 178 -1.619433 6 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.462038D-01
MO Center= 6.4D-01, 2.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.711040 5 C s 249 -5.619357 8 Cl s
139 4.790716 5 C px 140 -3.306537 5 C py
51 -3.010570 2 S s 141 -2.544456 5 C pz
175 -2.226774 6 Cl s 212 -1.784579 7 Cl s
14 1.680166 1 O s 213 -1.459497 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.560837D-01
MO Center= 2.4D-01, 2.7D-02, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -11.913602 8 Cl s 138 11.292051 5 C s
139 3.789593 5 C px 250 3.514770 8 Cl px
140 -3.130772 5 C py 175 2.744103 6 Cl s
141 -1.956620 5 C pz 159 -1.871405 6 Cl s
178 1.814869 6 Cl pz 212 -1.758299 7 Cl s
Vector 76 Occ=0.000000D+00 E= 1.766445D-01
MO Center= -2.8D-01, 8.3D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -13.428304 8 Cl s 212 12.916373 7 Cl s
141 -6.757045 5 C pz 139 6.301774 5 C px
140 -4.771698 5 C py 51 -4.619867 2 S s
138 4.102679 5 C s 215 -3.590617 7 Cl pz
250 3.524024 8 Cl px 175 -3.265050 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.839068D-01
MO Center= -1.3D+00, -7.7D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.242696 5 C s 249 -10.531579 8 Cl s
212 -9.387342 7 Cl s 139 4.963531 5 C px
35 -3.811896 2 S s 140 3.765196 5 C py
175 -3.761265 6 Cl s 51 -3.462914 2 S s
14 2.613744 1 O s 215 2.474395 7 Cl pz
Vector 78 Occ=0.000000D+00 E= 1.941016D-01
MO Center= -9.8D-01, -1.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.455623 5 C s 175 -19.979416 6 Cl s
140 8.725288 5 C py 212 -8.390394 7 Cl s
139 -4.387856 5 C px 51 -4.185096 2 S s
178 -4.198750 6 Cl pz 177 3.454570 6 Cl py
141 -2.364547 5 C pz 109 -2.198190 4 O s
Vector 79 Occ=0.000000D+00 E= 1.990704D-01
MO Center= -7.7D-02, 4.5D-02, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.001302 5 C s 139 -13.229039 5 C px
175 -12.164771 6 Cl s 212 -11.240971 7 Cl s
109 -6.738467 4 O s 51 -5.310880 2 S s
249 5.310161 8 Cl s 140 5.209435 5 C py
178 -2.677906 6 Cl pz 215 2.568122 7 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.242922D-01
MO Center= -1.6D+00, -9.1D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.566879 5 C s 140 4.809520 5 C py
249 4.562335 8 Cl s 212 -3.991406 7 Cl s
51 -2.933179 2 S s 139 -2.795412 5 C px
175 -2.514146 6 Cl s 80 -2.173949 3 O s
52 -2.027001 2 S px 35 1.998108 2 S s
Vector 81 Occ=0.000000D+00 E= 2.297740D-01
MO Center= -1.3D+00, -2.4D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.653702 5 C s 175 -10.742213 6 Cl s
212 -9.916077 7 Cl s 249 -9.238922 8 Cl s
140 6.011763 5 C py 109 -4.502040 4 O s
35 4.321249 2 S s 139 2.906463 5 C px
215 2.542846 7 Cl pz 52 -2.469029 2 S px
Vector 82 Occ=0.000000D+00 E= 2.327675D-01
MO Center= -1.1D+00, -6.5D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.032430 5 C s 212 -16.209063 7 Cl s
175 -13.109046 6 Cl s 140 7.695300 5 C py
134 -4.803775 5 C s 215 3.699902 7 Cl pz
139 -3.579147 5 C px 51 -3.323606 2 S s
178 -2.868780 6 Cl pz 141 2.616310 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.425120D-01
MO Center= -1.7D+00, -8.7D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.421529 8 Cl s 139 -9.809740 5 C px
51 -5.011844 2 S s 109 -3.196833 4 O s
134 2.781939 5 C s 140 2.569478 5 C py
80 -2.479520 3 O s 267 2.461116 9 H s
141 2.424812 5 C pz 138 -2.369278 5 C s
Vector 84 Occ=0.000000D+00 E= 2.581883D-01
MO Center= -2.3D+00, -1.5D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.883516 5 C s 212 -6.649056 7 Cl s
249 -6.026412 8 Cl s 51 -4.844371 2 S s
110 -4.038146 4 O px 48 -3.900629 2 S px
175 -3.120167 6 Cl s 139 2.392523 5 C px
109 2.250489 4 O s 49 1.842080 2 S py
Vector 85 Occ=0.000000D+00 E= 2.637225D-01
MO Center= -1.4D+00, -7.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.037514 5 C s 139 -10.009032 5 C px
212 -9.368392 7 Cl s 175 -9.240291 6 Cl s
249 9.197804 8 Cl s 51 -9.094806 2 S s
140 6.684024 5 C py 267 3.864239 9 H s
48 -3.566268 2 S px 80 -3.351459 3 O s
Vector 86 Occ=0.000000D+00 E= 2.778601D-01
MO Center= -1.1D+00, -4.1D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.636121 5 C s 212 -6.348153 7 Cl s
175 -6.002120 6 Cl s 249 -4.119694 8 Cl s
140 3.226386 5 C py 80 -2.911638 3 O s
53 2.610142 2 S py 267 2.293816 9 H s
49 -2.266328 2 S py 35 2.157416 2 S s
Vector 87 Occ=0.000000D+00 E= 2.863270D-01
MO Center= -1.0D+00, -7.9D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.445485 5 C s 249 -16.426081 8 Cl s
51 -12.708092 2 S s 175 -6.136314 6 Cl s
14 5.010040 1 O s 109 -5.016295 4 O s
140 -5.009372 5 C py 250 4.503032 8 Cl px
139 3.426001 5 C px 80 3.230987 3 O s
Vector 88 Occ=0.000000D+00 E= 2.914147D-01
MO Center= -5.4D-01, -1.0D+00, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 8.661192 5 C pz 175 8.334730 6 Cl s
212 -7.054951 7 Cl s 14 5.270365 1 O s
50 3.429729 2 S pz 80 -3.118464 3 O s
139 2.819101 5 C px 112 -2.723102 4 O pz
177 -1.983474 6 Cl py 140 -1.850472 5 C py
Vector 89 Occ=0.000000D+00 E= 3.063822D-01
MO Center= -6.6D-01, -3.5D-01, -5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.703871 5 C s 212 -7.200428 7 Cl s
175 -4.365531 6 Cl s 109 -4.305382 4 O s
110 -3.090438 4 O px 80 -2.976181 3 O s
14 -2.570658 1 O s 49 -2.489257 2 S py
51 2.479135 2 S s 249 -2.283901 8 Cl s
Vector 90 Occ=0.000000D+00 E= 3.128109D-01
MO Center= -1.2D+00, -9.1D-01, 5.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.877772 5 C s 249 -10.539529 8 Cl s
212 -5.521043 7 Cl s 109 -5.120382 4 O s
175 -3.710493 6 Cl s 139 3.310403 5 C px
267 2.782862 9 H s 250 2.513135 8 Cl px
49 2.108916 2 S py 53 -1.966910 2 S py
Vector 91 Occ=0.000000D+00 E= 3.231677D-01
MO Center= -1.8D-01, 2.2D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.625695 5 C s 175 -13.376078 6 Cl s
212 -10.243867 7 Cl s 14 -6.623437 1 O s
50 -5.685181 2 S pz 51 -4.701840 2 S s
140 3.899431 5 C py 109 -3.735298 4 O s
139 -3.643526 5 C px 249 -3.375851 8 Cl s
Vector 92 Occ=0.000000D+00 E= 3.347796D-01
MO Center= -9.1D-01, -2.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.641188 5 C s 80 -10.763671 3 O s
175 -6.079278 6 Cl s 14 5.365445 1 O s
212 -4.992266 7 Cl s 50 3.292558 2 S pz
109 -2.950474 4 O s 83 2.724668 3 O pz
141 -2.730219 5 C pz 267 2.687915 9 H s
Vector 93 Occ=0.000000D+00 E= 3.398703D-01
MO Center= 5.0D-01, 1.3D-01, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.956908 3 O s 51 -4.980405 2 S s
140 -4.143659 5 C py 139 3.936538 5 C px
14 3.190746 1 O s 212 3.074518 7 Cl s
233 -2.426631 8 Cl s 249 -2.369660 8 Cl s
49 2.352356 2 S py 175 2.039332 6 Cl s
Vector 94 Occ=0.000000D+00 E= 3.494141D-01
MO Center= -4.2D-02, 4.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.587015 5 C s 175 -10.918412 6 Cl s
212 -7.351033 7 Cl s 139 -5.275725 5 C px
14 -4.815383 1 O s 140 4.775263 5 C py
50 -3.988555 2 S pz 178 -3.521642 6 Cl pz
80 -3.377139 3 O s 141 2.518623 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.570523D-01
MO Center= -1.9D-01, 1.7D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.089126 5 C s 212 -14.576997 7 Cl s
175 -10.823370 6 Cl s 139 -8.770893 5 C px
109 -8.242399 4 O s 140 8.110063 5 C py
134 -4.463175 5 C s 249 4.437535 8 Cl s
141 4.185359 5 C pz 215 3.460072 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.776629D-01
MO Center= 2.9D-01, -5.1D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.061362 5 C s 51 -6.572149 2 S s
249 -6.163076 8 Cl s 14 5.919239 1 O s
141 -3.931389 5 C pz 109 -3.488414 4 O s
134 3.319293 5 C s 80 3.112077 3 O s
212 3.085323 7 Cl s 139 2.880120 5 C px
Vector 97 Occ=0.000000D+00 E= 3.875169D-01
MO Center= -1.4D-02, 5.8D-01, 7.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.230551 5 C s 134 10.790393 5 C s
212 -8.636634 7 Cl s 109 -5.212012 4 O s
175 -4.704513 6 Cl s 159 -3.446443 6 Cl s
130 -2.997970 5 C s 249 -2.848107 8 Cl s
141 2.741169 5 C pz 196 -2.307352 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.965759D-01
MO Center= -4.7D-01, 1.9D-01, -4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.579988 5 C s 175 -12.581321 6 Cl s
212 -8.518377 7 Cl s 109 -7.843415 4 O s
139 -7.289759 5 C px 134 4.989370 5 C s
140 4.587681 5 C py 80 3.412407 3 O s
14 -3.209910 1 O s 267 -2.623394 9 H s
Vector 99 Occ=0.000000D+00 E= 3.999329D-01
MO Center= 2.1D-01, -5.3D-02, -6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.076272 5 C s 175 -5.720652 6 Cl s
141 -4.575930 5 C pz 134 4.280283 5 C s
109 -4.165938 4 O s 14 2.722792 1 O s
196 -2.239360 7 Cl s 233 -2.128203 8 Cl s
249 -1.959751 8 Cl s 246 1.519423 8 Cl px
Vector 100 Occ=0.000000D+00 E= 4.083696D-01
MO Center= 8.4D-02, 4.0D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.236126 5 C s 212 -6.598021 7 Cl s
175 -4.301846 6 Cl s 80 -4.059127 3 O s
139 -3.900392 5 C px 109 -2.480529 4 O s
140 1.783953 5 C py 211 1.732376 7 Cl pz
49 -1.584356 2 S py 50 1.375013 2 S pz
Vector 101 Occ=0.000000D+00 E= 4.258751D-01
MO Center= 1.8D+00, 4.8D-02, -3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.521335 5 C s 212 -2.194773 7 Cl s
248 1.788736 8 Cl pz 137 -1.775917 5 C pz
14 1.591145 1 O s 196 1.564571 7 Cl s
159 -1.377817 6 Cl s 80 -1.295341 3 O s
252 -1.183201 8 Cl pz 109 -1.160837 4 O s
Vector 102 Occ=0.000000D+00 E= 4.280058D-01
MO Center= 1.7D+00, 1.2D-01, -3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.076915 5 C s 249 -2.857176 8 Cl s
139 2.068576 5 C px 159 -1.931497 6 Cl s
51 -1.891943 2 S s 14 1.790674 1 O s
233 -1.673322 8 Cl s 247 -1.667067 8 Cl py
105 1.484909 4 O s 196 -1.297470 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.344694D-01
MO Center= 1.1D+00, 2.0D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.355529 5 C s 134 5.093123 5 C s
249 -4.862851 8 Cl s 139 2.782937 5 C px
212 -2.737460 7 Cl s 175 -1.710704 6 Cl s
267 1.515134 9 H s 130 -1.492300 5 C s
35 -1.438501 2 S s 110 -1.069327 4 O px
Vector 104 Occ=0.000000D+00 E= 4.358678D-01
MO Center= 1.3D+00, 5.6D-01, 6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.516494 7 Cl px 209 1.422764 7 Cl px
80 1.289098 3 O s 249 -1.200169 8 Cl s
252 1.092289 8 Cl pz 248 -0.858721 8 Cl pz
139 0.823329 5 C px 233 0.798487 8 Cl s
138 0.762555 5 C s 250 0.757355 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.376093D-01
MO Center= 6.4D-01, 6.6D-01, -6.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.501790 8 Cl s 249 -1.923534 8 Cl s
110 1.878076 4 O px 51 1.817341 2 S s
139 1.365873 5 C px 135 -1.131576 5 C px
174 -1.133221 6 Cl pz 250 1.122002 8 Cl px
178 1.072288 6 Cl pz 136 1.048157 5 C py
Vector 106 Occ=0.000000D+00 E= 4.464081D-01
MO Center= 5.4D-01, 1.0D+00, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.789890 2 S s 138 -2.599637 5 C s
249 2.537850 8 Cl s 14 -1.972922 1 O s
134 -1.928456 5 C s 139 -1.827657 5 C px
212 1.793603 7 Cl s 196 -1.503008 7 Cl s
210 -1.434749 7 Cl py 51 1.302744 2 S s
Vector 107 Occ=0.000000D+00 E= 4.625715D-01
MO Center= 6.9D-02, 4.5D-01, -7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.881899 8 Cl s 139 -7.374500 5 C px
14 -6.635010 1 O s 138 -6.201108 5 C s
35 4.504910 2 S s 134 -4.314566 5 C s
80 -3.876467 3 O s 49 -3.189303 2 S py
109 2.771372 4 O s 48 -2.529853 2 S px
Vector 108 Occ=0.000000D+00 E= 4.693430D-01
MO Center= 7.1D-01, 4.2D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.684946 8 Cl s 139 -5.499113 5 C px
80 -4.930922 3 O s 212 -2.565053 7 Cl s
134 -2.225011 5 C s 267 2.211042 9 H s
49 -1.953723 2 S py 138 -1.910829 5 C s
83 1.592894 3 O pz 35 1.411790 2 S s
Vector 109 Occ=0.000000D+00 E= 4.771050D-01
MO Center= 9.0D-01, 8.5D-01, -5.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.982506 8 Cl s 35 -3.594663 2 S s
175 -3.541417 6 Cl s 159 3.305306 6 Cl s
196 2.807089 7 Cl s 212 -2.266497 7 Cl s
51 2.239483 2 S s 80 1.622529 3 O s
233 -1.319260 8 Cl s 158 -1.220862 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.834757D-01
MO Center= 2.8D-01, -1.6D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.135721 5 C s 175 -6.890147 6 Cl s
140 5.787365 5 C py 14 -5.403886 1 O s
212 -5.151049 7 Cl s 249 4.766074 8 Cl s
139 -3.067880 5 C px 50 -2.538562 2 S pz
35 2.298478 2 S s 196 -2.084149 7 Cl s
Vector 111 Occ=0.000000D+00 E= 4.912622D-01
MO Center= 6.4D-01, 3.8D-02, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.613899 5 C s 212 -10.497709 7 Cl s
140 5.729670 5 C py 175 -5.632545 6 Cl s
80 -5.299991 3 O s 233 -3.273956 8 Cl s
249 3.063107 8 Cl s 134 -2.805424 5 C s
141 2.351894 5 C pz 267 2.329703 9 H s
Vector 112 Occ=0.000000D+00 E= 4.989910D-01
MO Center= 5.5D-01, -2.5D-02, -4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.675459 3 O s 212 3.511782 7 Cl s
50 -2.993748 2 S pz 35 -2.885590 2 S s
14 -2.825156 1 O s 175 -2.489814 6 Cl s
109 2.321711 4 O s 138 -2.318622 5 C s
159 1.956964 6 Cl s 267 1.527600 9 H s
Vector 113 Occ=0.000000D+00 E= 5.191038D-01
MO Center= -5.3D-01, -1.3D-01, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.466917 5 C s 51 -11.377216 2 S s
175 -9.079968 6 Cl s 212 -8.913160 7 Cl s
139 -7.429094 5 C px 35 -6.104583 2 S s
140 4.899209 5 C py 159 -4.405999 6 Cl s
196 -4.408549 7 Cl s 109 -3.737350 4 O s
center of mass
--------------
x = -0.05058463 y = 0.03568370 z = -0.06654773
moments of inertia (a.u.)
------------------
1385.654041511003 -439.950131733504 33.560998956932
-439.950131733504 2582.680870575110 53.122059135876
33.560998956932 53.122059135876 2541.680871287178
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.507550 4.959108 4.959108 -10.425766
1 0 1 0 -0.401217 0.016146 0.016146 -0.433509
1 0 0 1 0.450803 2.988076 2.988076 -5.525350
2 2 0 0 -53.274755 -493.026600 -493.026600 932.778445
2 1 1 0 1.099142 -113.838055 -113.838055 228.775252
2 1 0 1 -2.642232 8.494152 8.494152 -19.630535
2 0 2 0 -50.608740 -195.280594 -195.280594 339.952448
2 0 1 1 -1.997652 14.198327 14.198327 -30.394307
2 0 0 2 -56.761172 -203.925926 -203.925926 351.090680
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.594170 -1.794415 -2.251591 0.000137 0.000324 0.000171
2 S -3.596517 -0.727507 0.053924 -0.000559 -0.000521 -0.000562
3 O -4.162623 -2.671164 2.346845 0.000191 0.000384 0.000147
4 O -0.279783 -1.542430 -0.109293 0.000258 -0.000256 0.000793
5 C 1.421091 0.336993 -0.129911 -0.000416 0.000588 -0.000247
6 Cl 0.745174 2.697097 -2.551401 0.000081 -0.000072 0.000144
7 Cl 1.572108 1.984895 2.895876 0.000131 -0.000087 -0.000053
8 Cl 4.450711 -1.055715 -0.768851 0.000255 -0.000150 -0.000196
9 H -4.171317 -4.397989 1.718030 -0.000079 -0.000212 -0.000197
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.22 |
----------------------------------------
| WALL | 0.00 | 4.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -2043.31614183 -1.1D-05 0.00033 0.00016 0.00740 0.01890 440.7
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 1.44428 -0.00032
2 Stretch 2 3 1.61860 -0.00017
3 Stretch 2 4 1.80940 0.00028
4 Stretch 3 9 0.97251 0.00027
5 Stretch 4 5 1.34140 0.00024
6 Stretch 5 6 1.82475 -0.00017
7 Stretch 5 7 1.82499 -0.00008
8 Stretch 5 8 1.79659 0.00033
9 Bend 1 2 3 108.49267 0.00014
10 Bend 1 2 4 102.77273 0.00007
11 Bend 2 3 9 109.96615 -0.00009
12 Bend 2 4 5 118.32991 0.00009
13 Bend 3 2 4 93.66169 -0.00005
14 Bend 4 5 6 112.43538 0.00009
15 Bend 4 5 7 112.11821 0.00010
16 Bend 4 5 8 107.22647 -0.00012
17 Bend 6 5 7 107.31683 -0.00000
18 Bend 6 5 8 108.87613 -0.00007
19 Bend 7 5 8 108.78714 -0.00001
20 Torsion 1 2 3 9 30.70726 -0.00001
21 Torsion 1 2 4 5 119.54562 -0.00019
22 Torsion 2 4 5 6 -52.00535 0.00008
23 Torsion 2 4 5 7 69.02030 0.00022
24 Torsion 2 4 5 8 -171.64049 0.00019
25 Torsion 3 2 4 5 -130.55289 -0.00005
26 Torsion 4 2 3 9 -74.06646 -0.00008
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 266.0
Time prior to 1st pass: 266.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3160776466 -2.83D+03 1.33D-04 3.66D-04 267.1
d= 0,ls=0.0,diis 2 -2043.3161485293 -7.09D-05 2.54D-05 1.02D-05 268.1
d= 0,ls=0.0,diis 3 -2043.3161466767 1.85D-06 1.51D-05 3.41D-05 269.1
d= 0,ls=0.0,diis 4 -2043.3161497964 -3.12D-06 4.42D-06 1.48D-06 270.1
d= 0,ls=0.0,diis 5 -2043.3161499195 -1.23D-07 1.39D-06 1.75D-07 271.2
Total DFT energy = -2043.316149919482
One electron energy = -4376.195889420120
Coulomb energy = 1692.760285725749
Exchange-Corr. energy = -142.016479180700
Nuclear repulsion energy = 782.135932955589
Numeric. integr. density = 97.999998519549
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093839D+00
MO Center= -1.9D+00, -3.8D-01, 2.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.645367 2 S py 37 0.345664 2 S py
41 0.287802 2 S pz 38 0.154214 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174276D+00
MO Center= -1.8D+00, -9.4D-01, 7.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332352 2 S s 72 0.299244 3 O s
6 0.263013 1 O s 101 0.216247 4 O s
76 0.185405 3 O s 33 -0.184407 2 S s
10 0.167777 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113155D+00
MO Center= -4.2D-01, -6.6D-01, 7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.428567 4 O s 105 0.275993 4 O s
130 0.230032 5 C s 72 -0.217323 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079501D+00
MO Center= -2.2D+00, -1.1D+00, -3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388445 1 O s 72 -0.373985 3 O s
76 -0.226436 3 O s 10 0.218833 1 O s
Vector 28 Occ=2.000000D+00 E=-9.179599D-01
MO Center= 9.5D-01, 3.3D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.345574 8 Cl s 158 0.314353 6 Cl s
195 0.303626 7 Cl s 130 0.266399 5 C s
101 -0.201457 4 O s 231 -0.195679 8 Cl s
157 -0.176030 6 Cl s 194 -0.170102 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.522019D-01
MO Center= 1.4D+00, 2.3D-01, -4.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.541067 8 Cl s 158 -0.406676 6 Cl s
231 -0.297789 8 Cl s 157 0.226094 6 Cl s
195 -0.202232 7 Cl s 233 0.190838 8 Cl s
230 -0.164437 8 Cl s 159 -0.155695 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.467703D-01
MO Center= 7.1D-01, 1.0D+00, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.556889 7 Cl s 158 -0.424163 6 Cl s
194 -0.309824 7 Cl s 157 0.236243 6 Cl s
196 0.214809 7 Cl s 193 -0.171236 7 Cl s
159 -0.165768 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.530967D-01
MO Center= -1.4D+00, -8.4D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.483802 2 S s 33 -0.233855 2 S s
6 -0.219208 1 O s 10 -0.166921 1 O s
232 0.167528 8 Cl s 74 0.162135 3 O py
35 0.152737 2 S s
Vector 32 Occ=2.000000D+00 E=-6.563634D-01
MO Center= -5.1D-01, -5.6D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.321899 5 C s 232 -0.199065 8 Cl s
74 0.174657 3 O py 102 0.164429 4 O px
195 -0.162135 7 Cl s 45 -0.155704 2 S px
Vector 33 Occ=2.000000D+00 E=-5.859679D-01
MO Center= -5.9D-01, -1.4D-01, -5.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.260266 5 C s 138 -0.247431 5 C s
158 -0.197339 6 Cl s 34 0.177828 2 S s
74 -0.177472 3 O py
Vector 34 Occ=2.000000D+00 E=-5.500521D-01
MO Center= -1.0D+00, -4.2D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.273902 5 C s 10 -0.232607 1 O s
34 0.208986 2 S s 6 -0.172214 1 O s
35 0.151268 2 S s
Vector 35 Occ=2.000000D+00 E=-5.364564D-01
MO Center= -7.7D-01, -7.1D-01, -4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.202367 5 C s 46 0.195684 2 S py
10 0.168688 1 O s 75 0.160879 3 O pz
243 0.153821 8 Cl px 9 -0.152022 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.175255D-01
MO Center= 3.5D-01, 2.7D-01, 8.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.240588 5 C pz 104 0.198274 4 O pz
108 0.174975 4 O pz 170 0.175704 6 Cl py
208 -0.159036 7 Cl pz 129 0.151741 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.016634D-01
MO Center= -6.5D-01, -6.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213750 3 O pz 46 0.193571 2 S py
243 -0.173714 8 Cl px 131 0.169653 5 C px
79 0.165437 3 O pz 76 0.153266 3 O s
Vector 38 Occ=2.000000D+00 E=-4.553861D-01
MO Center= -7.5D-01, -5.3D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.203542 5 C s 105 0.198715 4 O s
73 -0.177549 3 O px 45 -0.175860 2 S px
243 0.160593 8 Cl px 77 -0.158569 3 O px
132 0.152995 5 C py
Vector 39 Occ=2.000000D+00 E=-4.437323D-01
MO Center= -2.0D+00, -7.3D-01, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.262722 1 O px 11 0.220361 1 O px
46 -0.201688 2 S py 3 0.178266 1 O px
76 0.155598 3 O s
Vector 40 Occ=2.000000D+00 E=-4.167323D-01
MO Center= -1.3D+00, -8.3D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.303145 3 O px 77 0.282281 3 O px
69 0.208383 3 O px 138 0.177651 5 C s
Vector 41 Occ=2.000000D+00 E=-3.930466D-01
MO Center= -4.8D-01, -3.6D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.166278 6 Cl px 244 0.165753 8 Cl py
9 0.160471 1 O pz 138 -0.159689 5 C s
104 0.155772 4 O pz 208 0.152154 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.713340D-01
MO Center= 6.5D-01, -2.3D-02, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.328615 7 Cl px 197 -0.206243 7 Cl px
209 0.202676 7 Cl px 243 0.198139 8 Cl px
245 0.188849 8 Cl pz 244 0.166293 8 Cl py
203 0.155256 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.661005D-01
MO Center= -3.8D-01, -2.4D-01, -6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.265318 6 Cl px 245 -0.199629 8 Cl pz
160 -0.165760 6 Cl px 172 0.164502 6 Cl px
8 0.159638 1 O py 12 0.152993 1 O py
Vector 44 Occ=2.000000D+00 E=-3.615495D-01
MO Center= 5.5D-01, 1.0D+00, -3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.344969 6 Cl py 207 0.341009 7 Cl py
161 -0.215190 6 Cl py 198 -0.212467 7 Cl py
173 0.206753 6 Cl py 210 0.207008 7 Cl py
167 0.162190 6 Cl py 204 0.160018 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.476997D-01
MO Center= 3.7D-01, -1.1D-02, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.253503 8 Cl pz 171 0.250320 6 Cl pz
208 0.238893 7 Cl pz 104 0.234780 4 O pz
108 0.232059 4 O pz 248 0.169348 8 Cl pz
100 0.162101 4 O pz 162 -0.158633 6 Cl pz
236 -0.157031 8 Cl pz 199 -0.152974 7 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.331942D-01
MO Center= 7.8D-02, 2.7D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.326665 6 Cl px 244 -0.258501 8 Cl py
172 0.223131 6 Cl px 206 0.210515 7 Cl px
160 -0.201487 6 Cl px 35 0.177269 2 S s
247 -0.169602 8 Cl py 8 -0.164033 1 O py
34 0.163099 2 S s 12 -0.161527 1 O py
Vector 47 Occ=2.000000D+00 E=-3.278762D-01
MO Center= 4.0D-01, -4.5D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.340971 8 Cl py 247 0.227401 8 Cl py
35 0.219718 2 S s 243 0.212878 8 Cl px
235 -0.209171 8 Cl py 8 -0.171409 1 O py
12 -0.170242 1 O py 106 0.161189 4 O px
241 0.159124 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.245978D-01
MO Center= 6.8D-01, 6.3D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.293377 7 Cl px 207 0.220931 7 Cl py
245 -0.217720 8 Cl pz 169 -0.211858 6 Cl px
209 0.203731 7 Cl px 170 -0.183371 6 Cl py
197 -0.180899 7 Cl px 108 0.179577 4 O pz
104 0.170181 4 O pz 208 -0.153513 7 Cl pz
Vector 49 Occ=2.000000D+00 E=-3.171243D-01
MO Center= 1.1D+00, 7.2D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.317134 8 Cl pz 207 0.276998 7 Cl py
171 -0.253970 6 Cl pz 248 0.218106 8 Cl pz
170 -0.211826 6 Cl py 206 -0.212130 7 Cl px
236 -0.193139 8 Cl pz 210 0.188762 7 Cl py
174 -0.177709 6 Cl pz 198 -0.169408 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.437103D-02
MO Center= -1.4D+00, -2.1D-01, -8.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.317072 5 C s 48 -0.755039 2 S px
175 -0.616359 6 Cl s 212 -0.533268 7 Cl s
45 -0.507686 2 S px 80 -0.410349 3 O s
109 0.374141 4 O s 140 0.324050 5 C py
42 -0.246281 2 S px 110 -0.228471 4 O px
Vector 51 Occ=0.000000D+00 E=-6.742096D-02
MO Center= 1.1D+00, 3.7D-01, -7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.030005 5 C s 249 -1.528080 8 Cl s
175 -1.340184 6 Cl s 212 -1.330796 7 Cl s
134 0.758548 5 C s 139 0.596083 5 C px
140 0.483745 5 C py 130 0.472979 5 C s
215 0.443239 7 Cl pz 250 0.440372 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.983477D-02
MO Center= -1.4D+00, -8.6D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.101360 7 Cl s 138 -0.821016 5 C s
50 0.791002 2 S pz 80 -0.756170 3 O s
14 0.721389 1 O s 268 0.671541 9 H s
249 -0.557523 8 Cl s 51 -0.550723 2 S s
141 -0.534377 5 C pz 140 -0.459483 5 C py
Vector 53 Occ=0.000000D+00 E=-1.908656D-02
MO Center= -4.2D-01, -1.2D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.328890 6 Cl s 249 -0.808615 8 Cl s
139 0.655871 5 C px 140 -0.588767 5 C py
268 0.576310 9 H s 138 -0.480875 5 C s
141 0.468222 5 C pz 14 -0.428414 1 O s
177 -0.427052 6 Cl py 178 0.392987 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.521104D-02
MO Center= -1.2D-01, -9.1D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.434205 5 C s 249 1.356015 8 Cl s
212 -1.152488 7 Cl s 175 -1.089368 6 Cl s
139 -0.983398 5 C px 268 0.841943 9 H s
140 0.768710 5 C py 109 -0.763334 4 O s
215 0.488834 7 Cl pz 250 -0.468426 8 Cl px
Vector 55 Occ=0.000000D+00 E=-3.518426D-04
MO Center= -9.0D-01, 1.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.438939 7 Cl s 249 -1.432129 8 Cl s
141 -0.940103 5 C pz 14 -0.917602 1 O s
50 -0.889767 2 S pz 139 0.795378 5 C px
80 0.738746 3 O s 138 0.731448 5 C s
268 0.642836 9 H s 140 -0.577661 5 C py
Vector 56 Occ=0.000000D+00 E= 1.535898D-02
MO Center= 1.8D-01, 8.8D-01, 8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.032522 8 Cl s 139 -2.300618 5 C px
51 -1.976811 2 S s 138 -1.579677 5 C s
140 1.417459 5 C py 250 -1.105943 8 Cl px
175 -1.023807 6 Cl s 134 0.980364 5 C s
53 -0.632742 2 S py 212 -0.508930 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.905224D-02
MO Center= -1.4D+00, -6.0D-01, -8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.611118 5 C s 139 -2.169943 5 C px
175 -1.863112 6 Cl s 249 1.858063 8 Cl s
35 1.482467 2 S s 52 -1.416721 2 S px
212 -1.031318 7 Cl s 109 -1.022635 4 O s
49 -0.953411 2 S py 140 0.809433 5 C py
Vector 58 Occ=0.000000D+00 E= 3.177761D-02
MO Center= -3.5D-01, -2.1D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.196730 2 S s 52 0.750852 2 S px
268 -0.670864 9 H s 140 -0.665882 5 C py
14 -0.659967 1 O s 48 -0.578106 2 S px
250 0.525467 8 Cl px 54 -0.522791 2 S pz
134 -0.469980 5 C s 35 0.459436 2 S s
Vector 59 Occ=0.000000D+00 E= 4.925766D-02
MO Center= 5.9D-01, 2.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.946619 7 Cl s 175 -1.670575 6 Cl s
138 -1.530280 5 C s 215 -1.193204 7 Cl pz
178 -0.986245 6 Cl pz 141 -0.944915 5 C pz
177 0.775018 6 Cl py 54 -0.745224 2 S pz
267 0.639992 9 H s 51 0.593448 2 S s
Vector 60 Occ=0.000000D+00 E= 5.716882D-02
MO Center= 4.4D-02, 4.5D-01, 3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.965130 7 Cl s 249 -1.636016 8 Cl s
52 -1.312500 2 S px 250 1.003910 8 Cl px
48 0.961265 2 S px 141 -0.952163 5 C pz
139 0.907950 5 C px 215 -0.899368 7 Cl pz
214 -0.863161 7 Cl py 109 -0.812634 4 O s
Vector 61 Occ=0.000000D+00 E= 6.462837D-02
MO Center= 5.6D-01, -3.2D-01, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.959350 5 C s 51 -5.834899 2 S s
139 -3.956224 5 C px 175 -2.639152 6 Cl s
52 -2.064083 2 S px 212 -1.676284 7 Cl s
14 1.472633 1 O s 249 1.195932 8 Cl s
268 1.091432 9 H s 80 1.015087 3 O s
Vector 62 Occ=0.000000D+00 E= 7.029491D-02
MO Center= -9.3D-01, -8.1D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.656236 2 S s 138 -2.227892 5 C s
249 2.043346 8 Cl s 53 -1.955307 2 S py
268 -1.689755 9 H s 80 -1.104810 3 O s
139 -1.106885 5 C px 14 -1.098632 1 O s
140 1.070247 5 C py 134 -0.774591 5 C s
Vector 63 Occ=0.000000D+00 E= 7.961153D-02
MO Center= -2.1D-01, 4.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.158291 5 C s 140 4.121654 5 C py
175 -3.509529 6 Cl s 212 -2.936837 7 Cl s
134 -1.796990 5 C s 178 -1.668183 6 Cl pz
215 1.617191 7 Cl pz 53 -1.083439 2 S py
110 0.693029 4 O px 267 -0.642768 9 H s
Vector 64 Occ=0.000000D+00 E= 8.283749D-02
MO Center= -1.1D+00, -5.6D-02, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.227609 2 S s 138 -4.671905 5 C s
268 -2.212601 9 H s 53 -2.057846 2 S py
54 1.969395 2 S pz 14 -1.539626 1 O s
175 1.464026 6 Cl s 50 -1.391061 2 S pz
212 1.307308 7 Cl s 139 0.996930 5 C px
Vector 65 Occ=0.000000D+00 E= 9.285158D-02
MO Center= -2.1D-01, -3.4D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.451891 5 C s 51 -4.628804 2 S s
175 -2.241992 6 Cl s 52 -2.176465 2 S px
249 -1.709731 8 Cl s 80 1.636962 3 O s
267 -1.304489 9 H s 14 1.178791 1 O s
141 -1.166086 5 C pz 251 -1.120332 8 Cl py
Vector 66 Occ=0.000000D+00 E= 9.978830D-02
MO Center= 5.4D-01, -7.0D-02, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.448018 7 Cl s 141 2.284207 5 C pz
175 2.013505 6 Cl s 138 1.951802 5 C s
268 -1.384518 9 H s 53 -1.158767 2 S py
51 1.111735 2 S s 249 -0.851204 8 Cl s
52 -0.770352 2 S px 35 -0.636292 2 S s
Vector 67 Occ=0.000000D+00 E= 1.084406D-01
MO Center= 1.0D+00, 2.7D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.838361 8 Cl s 138 9.504980 5 C s
139 9.283541 5 C px 51 6.716388 2 S s
175 -5.520325 6 Cl s 141 -3.458982 5 C pz
140 3.050158 5 C py 52 2.172823 2 S px
250 2.125536 8 Cl px 251 -2.116685 8 Cl py
Vector 68 Occ=0.000000D+00 E= 1.090390D-01
MO Center= 4.6D-01, 1.3D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.989087 5 C s 212 -7.140448 7 Cl s
141 5.829116 5 C pz 249 -4.285622 8 Cl s
139 3.631645 5 C px 175 2.143526 6 Cl s
54 -2.055245 2 S pz 215 1.931000 7 Cl pz
252 -1.899074 8 Cl pz 213 -1.331290 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129597D-01
MO Center= 1.1D+00, 2.8D-01, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.032780 5 C s 175 -6.893480 6 Cl s
212 -6.000132 7 Cl s 140 3.793819 5 C py
215 2.464302 7 Cl pz 51 -2.385532 2 S s
139 -2.192731 5 C px 178 -2.132052 6 Cl pz
177 1.580275 6 Cl py 267 1.406495 9 H s
Vector 70 Occ=0.000000D+00 E= 1.209127D-01
MO Center= 8.4D-01, -1.2D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.267907 5 C s 212 -8.359555 7 Cl s
249 -3.530537 8 Cl s 141 3.378209 5 C pz
140 3.149911 5 C py 175 -2.693562 6 Cl s
51 2.561997 2 S s 139 2.305144 5 C px
215 1.944366 7 Cl pz 252 -1.882267 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.232724D-01
MO Center= 5.6D-01, 1.1D+00, -9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 6.604338 7 Cl s 138 -5.634340 5 C s
141 -5.251349 5 C pz 214 -2.673076 7 Cl py
177 1.962479 6 Cl py 175 -1.702697 6 Cl s
178 1.470974 6 Cl pz 249 1.182229 8 Cl s
139 -0.924375 5 C px 176 -0.678830 6 Cl px
Vector 72 Occ=0.000000D+00 E= 1.284353D-01
MO Center= 2.9D-02, 7.1D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.141804 5 C s 175 -12.492725 6 Cl s
212 -6.537919 7 Cl s 140 5.801085 5 C py
51 2.943635 2 S s 178 -2.584770 6 Cl pz
177 2.511139 6 Cl py 215 2.367390 7 Cl pz
141 -2.306596 5 C pz 139 -2.060979 5 C px
Vector 73 Occ=0.000000D+00 E= 1.348116D-01
MO Center= 5.5D-01, -1.5D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.013811 5 C s 249 -11.501966 8 Cl s
212 -6.841979 7 Cl s 175 -5.819553 6 Cl s
139 4.164010 5 C px 250 3.208205 8 Cl px
109 -2.389769 4 O s 51 1.751483 2 S s
176 -1.700271 6 Cl px 178 -1.620363 6 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.462597D-01
MO Center= 6.5D-01, 2.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.479344 5 C s 249 -5.440631 8 Cl s
139 4.713769 5 C px 140 -3.252949 5 C py
51 -3.027381 2 S s 141 -2.568080 5 C pz
175 -2.218071 6 Cl s 212 -1.728316 7 Cl s
14 1.670295 1 O s 213 -1.461566 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.558176D-01
MO Center= 2.3D-01, 1.9D-02, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -12.006684 8 Cl s 138 11.371668 5 C s
139 3.848038 5 C px 250 3.532974 8 Cl px
140 -3.158160 5 C py 175 2.683644 6 Cl s
141 -2.026281 5 C pz 159 -1.852043 6 Cl s
178 1.804982 6 Cl pz 233 1.702154 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.766561D-01
MO Center= -2.9D-01, 1.0D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 13.112087 7 Cl s 249 -13.024799 8 Cl s
141 -6.835197 5 C pz 139 6.107858 5 C px
140 -4.717019 5 C py 51 -4.583668 2 S s
215 -3.647584 7 Cl pz 138 3.617632 5 C s
250 3.423839 8 Cl px 175 -3.354506 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.837709D-01
MO Center= -1.3D+00, -8.0D-01, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.965038 5 C s 249 -10.821736 8 Cl s
212 -8.988488 7 Cl s 139 5.128562 5 C px
35 -3.779851 2 S s 175 -3.615560 6 Cl s
140 3.553394 5 C py 51 -3.513376 2 S s
14 2.605281 1 O s 250 2.394286 8 Cl px
Vector 78 Occ=0.000000D+00 E= 1.940724D-01
MO Center= -9.7D-01, -1.2D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.390591 5 C s 175 -19.463110 6 Cl s
140 8.602449 5 C py 212 -8.104181 7 Cl s
178 -4.076469 6 Cl pz 51 -4.020895 2 S s
139 -3.862995 5 C px 177 3.369318 6 Cl py
141 -2.308815 5 C pz 35 -2.290427 2 S s
Vector 79 Occ=0.000000D+00 E= 1.990874D-01
MO Center= -8.4D-02, 4.1D-02, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.761990 5 C s 139 -13.464842 5 C px
175 -13.196408 6 Cl s 212 -11.761915 7 Cl s
109 -6.847497 4 O s 140 5.672793 5 C py
51 -5.552191 2 S s 249 5.303519 8 Cl s
178 -2.881732 6 Cl pz 215 2.707616 7 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.241040D-01
MO Center= -1.6D+00, -9.0D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.538788 5 C s 140 4.963798 5 C py
212 -4.372800 7 Cl s 249 4.332417 8 Cl s
51 -3.018331 2 S s 175 -2.801396 6 Cl s
139 -2.747342 5 C px 80 -2.170844 3 O s
35 2.093085 2 S s 52 -2.069803 2 S px
Vector 81 Occ=0.000000D+00 E= 2.299623D-01
MO Center= -1.3D+00, -2.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.690000 5 C s 175 -10.755283 6 Cl s
212 -9.833467 7 Cl s 249 -9.483084 8 Cl s
140 5.919239 5 C py 109 -4.429136 4 O s
35 4.253447 2 S s 139 3.070691 5 C px
215 2.521718 7 Cl pz 52 -2.409526 2 S px
Vector 82 Occ=0.000000D+00 E= 2.326254D-01
MO Center= -1.1D+00, -6.5D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.835313 5 C s 212 -16.128649 7 Cl s
175 -13.014636 6 Cl s 140 7.629865 5 C py
134 -4.788157 5 C s 215 3.683517 7 Cl pz
139 -3.498174 5 C px 51 -3.267162 2 S s
178 -2.845637 6 Cl pz 141 2.667532 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.422951D-01
MO Center= -1.7D+00, -8.8D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.274828 8 Cl s 139 -9.767854 5 C px
51 -5.042229 2 S s 109 -3.252135 4 O s
134 2.789312 5 C s 140 2.687240 5 C py
80 -2.534134 3 O s 267 2.500918 9 H s
141 2.414553 5 C pz 250 -2.225004 8 Cl px
Vector 84 Occ=0.000000D+00 E= 2.580385D-01
MO Center= -2.3D+00, -1.4D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.790627 5 C s 212 -6.931268 7 Cl s
249 -6.093753 8 Cl s 51 -5.044427 2 S s
110 -4.091681 4 O px 48 -3.964878 2 S px
175 -3.511022 6 Cl s 139 2.264161 5 C px
109 2.235098 4 O s 50 1.833386 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.640463D-01
MO Center= -1.4D+00, -7.8D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.795069 5 C s 139 -10.082981 5 C px
249 9.568236 8 Cl s 175 -8.959315 6 Cl s
212 -8.941522 7 Cl s 51 -8.885878 2 S s
140 6.599554 5 C py 267 3.767270 9 H s
48 -3.505215 2 S px 80 -3.196721 3 O s
Vector 86 Occ=0.000000D+00 E= 2.779742D-01
MO Center= -1.1D+00, -4.0D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.677525 5 C s 212 -6.288352 7 Cl s
175 -5.760336 6 Cl s 249 -3.581470 8 Cl s
140 3.319198 5 C py 80 -3.012100 3 O s
53 2.569760 2 S py 49 -2.328997 2 S py
267 2.255582 9 H s 35 2.157800 2 S s
Vector 87 Occ=0.000000D+00 E= 2.864233D-01
MO Center= -1.0D+00, -8.0D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.586038 5 C s 249 -16.337331 8 Cl s
51 -12.795571 2 S s 175 -6.431115 6 Cl s
109 -4.975934 4 O s 14 4.901363 1 O s
140 -4.878494 5 C py 250 4.493365 8 Cl px
80 3.316544 3 O s 139 3.273831 5 C px
Vector 88 Occ=0.000000D+00 E= 2.914652D-01
MO Center= -5.3D-01, -1.0D+00, -5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 8.621645 5 C pz 175 8.152643 6 Cl s
212 -7.190407 7 Cl s 14 5.308834 1 O s
50 3.409123 2 S pz 80 -3.094655 3 O s
139 2.828543 5 C px 112 -2.704942 4 O pz
249 -2.010373 8 Cl s 140 -1.979049 5 C py
Vector 89 Occ=0.000000D+00 E= 3.062451D-01
MO Center= -6.5D-01, -3.6D-01, -5.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.610441 5 C s 212 -7.101842 7 Cl s
175 -4.435614 6 Cl s 109 -4.303629 4 O s
80 -3.065607 3 O s 110 -3.071805 4 O px
51 2.575869 2 S s 14 -2.549287 1 O s
49 -2.504320 2 S py 249 -2.240624 8 Cl s
Vector 90 Occ=0.000000D+00 E= 3.127963D-01
MO Center= -1.2D+00, -9.0D-01, 4.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.849227 5 C s 249 -10.573701 8 Cl s
212 -5.453458 7 Cl s 109 -5.079899 4 O s
175 -3.714382 6 Cl s 139 3.307491 5 C px
267 2.798397 9 H s 250 2.527455 8 Cl px
49 2.125250 2 S py 140 -1.968720 5 C py
Vector 91 Occ=0.000000D+00 E= 3.234032D-01
MO Center= -1.7D-01, 2.2D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.349956 5 C s 175 -13.364445 6 Cl s
212 -10.129562 7 Cl s 14 -6.554050 1 O s
50 -5.605177 2 S pz 51 -4.609441 2 S s
140 3.906477 5 C py 139 -3.694757 5 C px
109 -3.676054 4 O s 110 -3.240041 4 O px
Vector 92 Occ=0.000000D+00 E= 3.347843D-01
MO Center= -9.4D-01, -2.7D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.472581 5 C s 80 -10.728394 3 O s
175 -5.955673 6 Cl s 14 5.610544 1 O s
212 -4.829335 7 Cl s 50 3.403580 2 S pz
109 -2.936608 4 O s 141 -2.765828 5 C pz
83 2.717250 3 O pz 267 2.665442 9 H s
Vector 93 Occ=0.000000D+00 E= 3.397552D-01
MO Center= 5.0D-01, 1.2D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.967493 3 O s 51 -5.008901 2 S s
140 -4.124470 5 C py 139 3.918152 5 C px
14 3.124132 1 O s 212 2.905914 7 Cl s
233 -2.434053 8 Cl s 249 -2.375420 8 Cl s
49 2.345553 2 S py 175 2.041912 6 Cl s
Vector 94 Occ=0.000000D+00 E= 3.495661D-01
MO Center= -4.8D-02, 4.3D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.168868 5 C s 175 -10.741960 6 Cl s
212 -6.938694 7 Cl s 139 -5.004866 5 C px
14 -4.717707 1 O s 140 4.554147 5 C py
50 -4.003456 2 S pz 178 -3.461537 6 Cl pz
80 -3.324714 3 O s 267 2.536607 9 H s
Vector 95 Occ=0.000000D+00 E= 3.569082D-01
MO Center= -1.7D-01, 1.7D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.902068 5 C s 212 -14.862087 7 Cl s
175 -11.179019 6 Cl s 139 -8.903760 5 C px
109 -8.348840 4 O s 140 8.237052 5 C py
134 -4.421287 5 C s 249 4.398785 8 Cl s
141 4.273470 5 C pz 215 3.508545 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.777456D-01
MO Center= 2.9D-01, -5.2D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.801003 5 C s 51 -6.579350 2 S s
249 -6.114333 8 Cl s 14 5.802955 1 O s
141 -3.814109 5 C pz 109 -3.436770 4 O s
134 3.352612 5 C s 80 3.285256 3 O s
212 3.079059 7 Cl s 139 2.919750 5 C px
Vector 97 Occ=0.000000D+00 E= 3.874785D-01
MO Center= -2.0D-02, 5.6D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.069542 5 C s 134 10.713500 5 C s
212 -8.639310 7 Cl s 109 -5.155598 4 O s
175 -4.592699 6 Cl s 159 -3.397218 6 Cl s
130 -2.980765 5 C s 249 -2.856501 8 Cl s
141 2.795258 5 C pz 196 -2.283503 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.965521D-01
MO Center= -4.4D-01, 1.9D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.118551 5 C s 175 -12.868012 6 Cl s
212 -8.645103 7 Cl s 109 -8.042128 4 O s
139 -7.386866 5 C px 134 5.293731 5 C s
140 4.690325 5 C py 80 3.413845 3 O s
14 -3.276547 1 O s 267 -2.601116 9 H s
Vector 99 Occ=0.000000D+00 E= 3.998225D-01
MO Center= 1.7D-01, -3.8D-02, -6.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.981327 5 C s 175 -5.230799 6 Cl s
141 -4.618889 5 C pz 134 4.075051 5 C s
109 -3.846002 4 O s 14 2.874182 1 O s
196 -2.204497 7 Cl s 233 -2.057976 8 Cl s
249 -1.941130 8 Cl s 212 1.554234 7 Cl s
Vector 100 Occ=0.000000D+00 E= 4.083651D-01
MO Center= 7.7D-02, 3.9D-01, 6.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.402894 5 C s 212 -6.584354 7 Cl s
175 -4.431125 6 Cl s 80 -3.930198 3 O s
139 -3.917752 5 C px 109 -2.513459 4 O s
140 1.803725 5 C py 211 1.742347 7 Cl pz
49 -1.562412 2 S py 50 1.324566 2 S pz
Vector 101 Occ=0.000000D+00 E= 4.258276D-01
MO Center= 1.8D+00, 4.1D-02, -9.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.306251 5 C s 212 -2.157659 7 Cl s
248 1.787270 8 Cl pz 137 -1.763746 5 C pz
196 1.596376 7 Cl s 14 1.535116 1 O s
159 -1.324035 6 Cl s 80 -1.298277 3 O s
252 -1.175124 8 Cl pz 109 -1.062580 4 O s
Vector 102 Occ=0.000000D+00 E= 4.279787D-01
MO Center= 1.7D+00, 1.2D-01, -3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.220395 5 C s 249 -2.894263 8 Cl s
139 2.062127 5 C px 159 -1.964102 6 Cl s
51 -1.902537 2 S s 14 1.837524 1 O s
233 -1.666584 8 Cl s 247 -1.668573 8 Cl py
105 1.478279 4 O s 196 -1.248918 7 Cl s
Vector 103 Occ=0.000000D+00 E= 4.345099D-01
MO Center= 1.1D+00, 2.1D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.104714 5 C s 134 5.066886 5 C s
249 -4.825591 8 Cl s 139 2.811814 5 C px
212 -2.630645 7 Cl s 175 -1.615295 6 Cl s
267 1.508024 9 H s 130 -1.483994 5 C s
35 -1.432590 2 S s 110 -1.080127 4 O px
Vector 104 Occ=0.000000D+00 E= 4.358991D-01
MO Center= 1.3D+00, 5.6D-01, 6.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.495676 7 Cl px 209 1.402867 7 Cl px
80 1.269771 3 O s 252 1.104675 8 Cl pz
249 -1.053819 8 Cl s 248 -0.860904 8 Cl pz
233 0.755750 8 Cl s 250 0.721393 8 Cl px
138 0.715742 5 C s 139 0.716692 5 C px
Vector 105 Occ=0.000000D+00 E= 4.376486D-01
MO Center= 6.3D-01, 6.6D-01, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.513820 8 Cl s 249 -1.945444 8 Cl s
110 1.864861 4 O px 51 1.803584 2 S s
139 1.394837 5 C px 135 -1.142066 5 C px
174 -1.142678 6 Cl pz 250 1.132733 8 Cl px
178 1.068256 6 Cl pz 136 1.059309 5 C py
Vector 106 Occ=0.000000D+00 E= 4.464254D-01
MO Center= 5.5D-01, 1.1D+00, 3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.641076 2 S s 138 -2.404097 5 C s
249 2.341519 8 Cl s 14 -1.847175 1 O s
212 1.767752 7 Cl s 134 -1.744771 5 C s
139 -1.701020 5 C px 196 -1.459854 7 Cl s
210 -1.436319 7 Cl py 175 -1.286358 6 Cl s
Vector 107 Occ=0.000000D+00 E= 4.620498D-01
MO Center= 7.0D-02, 4.3D-01, -7.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.963138 8 Cl s 139 -7.438367 5 C px
14 -6.637215 1 O s 138 -6.235674 5 C s
35 4.588246 2 S s 134 -4.401288 5 C s
80 -3.926322 3 O s 49 -3.247521 2 S py
109 2.757308 4 O s 48 -2.539643 2 S px
Vector 108 Occ=0.000000D+00 E= 4.693661D-01
MO Center= 7.2D-01, 4.1D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.724703 8 Cl s 139 -5.498037 5 C px
80 -4.914689 3 O s 212 -2.529714 7 Cl s
134 -2.277445 5 C s 267 2.234357 9 H s
138 -2.045713 5 C s 49 -1.939776 2 S py
83 1.583968 3 O pz 141 1.365592 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.770976D-01
MO Center= 9.1D-01, 8.4D-01, -5.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.971433 8 Cl s 175 -3.615811 6 Cl s
35 -3.591831 2 S s 159 3.270175 6 Cl s
196 2.767178 7 Cl s 212 -2.282739 7 Cl s
51 2.238548 2 S s 80 1.696262 3 O s
233 -1.354491 8 Cl s 158 -1.206614 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.836522D-01
MO Center= 2.5D-01, -1.7D-01, 2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.157602 5 C s 175 -6.897178 6 Cl s
140 5.745465 5 C py 14 -5.413122 1 O s
212 -5.094893 7 Cl s 249 4.781487 8 Cl s
139 -3.192082 5 C px 50 -2.529635 2 S pz
35 2.386901 2 S s 196 -2.105162 7 Cl s
Vector 111 Occ=0.000000D+00 E= 4.912150D-01
MO Center= 6.6D-01, 5.4D-02, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.643131 5 C s 212 -10.558417 7 Cl s
140 5.802507 5 C py 175 -5.663572 6 Cl s
80 -5.366724 3 O s 233 -3.295092 8 Cl s
249 3.145120 8 Cl s 134 -2.863887 5 C s
141 2.410528 5 C pz 267 2.277955 9 H s
Vector 112 Occ=0.000000D+00 E= 4.989121D-01
MO Center= 5.5D-01, -2.5D-02, -4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.572270 3 O s 212 3.344298 7 Cl s
50 -2.985356 2 S pz 14 -2.863592 1 O s
35 -2.871044 2 S s 175 -2.595516 6 Cl s
109 2.340866 4 O s 138 -2.118024 5 C s
159 1.929241 6 Cl s 267 1.552104 9 H s
Vector 113 Occ=0.000000D+00 E= 5.192587D-01
MO Center= -5.4D-01, -1.4D-01, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.186001 5 C s 51 -11.337239 2 S s
175 -8.911499 6 Cl s 212 -8.900853 7 Cl s
139 -7.371580 5 C px 35 -6.146497 2 S s
140 4.865701 5 C py 159 -4.449269 6 Cl s
196 -4.338686 7 Cl s 267 3.745868 9 H s
center of mass
--------------
x = -0.05199710 y = 0.03460061 z = -0.06708684
moments of inertia (a.u.)
------------------
1385.646296379611 -439.510102053752 32.862901967201
-439.510102053752 2582.895225784052 52.824215275037
32.862901967201 52.824215275037 2541.315957126749
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.504028 5.027067 5.027067 -10.558163
1 0 1 0 -0.398877 0.067614 0.067614 -0.534106
1 0 0 1 0.453183 3.015867 3.015867 -5.578550
2 2 0 0 -53.299033 -493.010120 -493.010120 932.721206
2 1 1 0 1.061013 -113.731036 -113.731036 228.523085
2 1 0 1 -2.645327 8.314968 8.314968 -19.275263
2 0 2 0 -50.627825 -195.195327 -195.195327 339.762829
2 0 1 1 -2.036697 14.104377 14.104377 -30.245450
2 0 0 2 -56.755821 -204.010163 -204.010163 351.264505
Line search:
step= 1.00 grad=-8.5D-06 hess= 4.4D-07 energy= -2043.316150 mode=restrict
new step= 4.00 predicted energy= -2043.316169
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.43911461 -0.97839600 -1.19781638
2 S 16.0000 -1.90937913 -0.38487525 0.00757984
3 O 8.0000 -2.19836845 -1.38813190 1.24462860
4 O 8.0000 -0.15373783 -0.81543324 -0.08511233
5 C 6.0000 0.74954680 0.17524088 -0.07165992
6 Cl 17.0000 0.40488236 1.44891118 -1.33337574
7 Cl 17.0000 0.81678897 1.01945418 1.54513802
8 Cl 17.0000 2.35252972 -0.56118658 -0.40919278
9 H 1.0000 -2.18218191 -2.30990856 0.93674343
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.1079903899
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.9666779017 -0.8505983344 -5.7346718629
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 271.3
Time prior to 1st pass: 271.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3155156313 -2.83D+03 4.06D-04 3.30D-03 272.3
d= 0,ls=0.0,diis 2 -2043.3161547741 -6.39D-04 7.62D-05 9.68D-05 273.4
d= 0,ls=0.0,diis 3 -2043.3161369981 1.78D-05 4.54D-05 3.25D-04 274.4
d= 0,ls=0.0,diis 4 -2043.3161666395 -2.96D-05 1.29D-05 1.31D-05 275.4
d= 0,ls=0.0,diis 5 -2043.3161676672 -1.03D-06 4.27D-06 2.09D-06 276.4
d= 0,ls=0.0,diis 6 -2043.3161678421 -1.75D-07 1.66D-06 2.73D-07 277.5
Total DFT energy = -2043.316167842066
One electron energy = -4376.133887974834
Coulomb energy = 1692.726384744547
Exchange-Corr. energy = -142.016655001673
Nuclear repulsion energy = 782.107990389894
Numeric. integr. density = 97.999998486145
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093977D+00
MO Center= -1.9D+00, -3.8D-01, 8.8D-03, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.649898 2 S py 37 0.348092 2 S py
41 0.277440 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174295D+00
MO Center= -1.8D+00, -9.4D-01, 6.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332203 2 S s 72 0.298837 3 O s
6 0.263007 1 O s 101 0.216998 4 O s
33 -0.184318 2 S s 76 0.184740 3 O s
10 0.167641 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113269D+00
MO Center= -4.2D-01, -6.5D-01, 6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.428234 4 O s 105 0.276104 4 O s
130 0.229888 5 C s 72 -0.217214 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079574D+00
MO Center= -2.2D+00, -1.1D+00, -3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388101 1 O s 72 -0.374386 3 O s
76 -0.226743 3 O s 10 0.218590 1 O s
Vector 28 Occ=2.000000D+00 E=-9.179055D-01
MO Center= 9.5D-01, 3.2D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.346775 8 Cl s 158 0.313314 6 Cl s
195 0.303668 7 Cl s 130 0.266479 5 C s
101 -0.201518 4 O s 231 -0.196349 8 Cl s
157 -0.175468 6 Cl s 194 -0.170032 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.523297D-01
MO Center= 1.4D+00, 2.2D-01, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.542246 8 Cl s 158 -0.399504 6 Cl s
231 -0.298416 8 Cl s 157 0.222117 6 Cl s
195 -0.213063 7 Cl s 233 0.191163 8 Cl s
230 -0.164780 8 Cl s 159 -0.152975 6 Cl s
Vector 30 Occ=2.000000D+00 E=-8.467196D-01
MO Center= 7.0D-01, 1.0D+00, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.552906 7 Cl s 158 -0.431751 6 Cl s
194 -0.307609 7 Cl s 157 0.240481 6 Cl s
196 0.213294 7 Cl s 193 -0.170017 7 Cl s
159 -0.168798 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.530764D-01
MO Center= -1.4D+00, -8.3D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.484292 2 S s 33 -0.234061 2 S s
6 -0.219752 1 O s 10 -0.167769 1 O s
232 0.167261 8 Cl s 74 0.161570 3 O py
35 0.153133 2 S s
Vector 32 Occ=2.000000D+00 E=-6.568457D-01
MO Center= -5.2D-01, -5.6D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.320803 5 C s 232 -0.198825 8 Cl s
74 0.174087 3 O py 102 0.165038 4 O px
195 -0.161613 7 Cl s 45 -0.155841 2 S px
Vector 33 Occ=2.000000D+00 E=-5.859574D-01
MO Center= -5.7D-01, -1.3D-01, -4.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.262983 5 C s 138 -0.252385 5 C s
158 -0.197540 6 Cl s 34 0.177094 2 S s
74 -0.176242 3 O py
Vector 34 Occ=2.000000D+00 E=-5.498758D-01
MO Center= -1.0D+00, -4.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.265972 5 C s 10 -0.232030 1 O s
34 0.209213 2 S s 6 -0.171606 1 O s
35 0.151495 2 S s
Vector 35 Occ=2.000000D+00 E=-5.364444D-01
MO Center= -7.6D-01, -7.1D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.203839 5 C s 46 0.194758 2 S py
10 0.170065 1 O s 75 0.158115 3 O pz
243 0.154661 8 Cl px 9 -0.152844 1 O pz
Vector 36 Occ=2.000000D+00 E=-5.176476D-01
MO Center= 3.5D-01, 2.5D-01, 8.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.239658 5 C pz 104 0.198606 4 O pz
108 0.175195 4 O pz 170 0.175829 6 Cl py
208 -0.159446 7 Cl pz 129 0.151161 5 C pz
Vector 37 Occ=2.000000D+00 E=-5.017048D-01
MO Center= -6.6D-01, -6.4D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.213526 3 O pz 46 0.193690 2 S py
243 -0.171887 8 Cl px 131 0.168387 5 C px
79 0.165329 3 O pz 76 0.153300 3 O s
Vector 38 Occ=2.000000D+00 E=-4.558740D-01
MO Center= -7.7D-01, -5.4D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.213206 5 C s 105 0.196416 4 O s
73 -0.180155 3 O px 45 -0.172936 2 S px
77 -0.160735 3 O px 243 0.160748 8 Cl px
132 0.151200 5 C py 208 -0.150214 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.431582D-01
MO Center= -2.0D+00, -7.3D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264734 1 O px 11 0.222366 1 O px
46 -0.202169 2 S py 3 0.179609 1 O px
76 0.152828 3 O s
Vector 40 Occ=2.000000D+00 E=-4.167370D-01
MO Center= -1.2D+00, -8.1D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.300014 3 O px 77 0.279528 3 O px
69 0.206249 3 O px 138 0.178795 5 C s
Vector 41 Occ=2.000000D+00 E=-3.930103D-01
MO Center= -4.8D-01, -3.6D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.171186 5 C s 244 0.168515 8 Cl py
169 0.163943 6 Cl px 9 0.161369 1 O pz
104 0.156529 4 O pz 208 0.151975 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.713691D-01
MO Center= 6.5D-01, -3.0D-02, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.328335 7 Cl px 197 -0.206053 7 Cl px
209 0.202343 7 Cl px 243 0.199861 8 Cl px
245 0.190145 8 Cl pz 244 0.164925 8 Cl py
203 0.155109 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.662971D-01
MO Center= -3.8D-01, -2.4D-01, -6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.267943 6 Cl px 245 -0.199923 8 Cl pz
160 -0.167407 6 Cl px 172 0.166878 6 Cl px
8 0.155684 1 O py
Vector 44 Occ=2.000000D+00 E=-3.615220D-01
MO Center= 5.4D-01, 1.0D+00, -2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.342433 6 Cl py 207 0.342473 7 Cl py
161 -0.213628 6 Cl py 198 -0.213355 7 Cl py
210 0.207843 7 Cl py 173 0.205194 6 Cl py
167 0.161011 6 Cl py 204 0.160683 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.476462D-01
MO Center= 3.7D-01, -1.5D-02, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.254450 8 Cl pz 171 0.248836 6 Cl pz
208 0.240756 7 Cl pz 104 0.234495 4 O pz
108 0.231753 4 O pz 248 0.170037 8 Cl pz
100 0.161903 4 O pz 162 -0.157701 6 Cl pz
236 -0.157604 8 Cl pz 199 -0.154133 7 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.332733D-01
MO Center= 4.0D-02, 2.6D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.325692 6 Cl px 244 -0.253965 8 Cl py
172 0.222432 6 Cl px 206 0.209815 7 Cl px
160 -0.200946 6 Cl px 35 0.180320 2 S s
8 -0.167522 1 O py 247 -0.166571 8 Cl py
12 -0.165045 1 O py 34 0.164025 2 S s
Vector 47 Occ=2.000000D+00 E=-3.281435D-01
MO Center= 4.4D-01, -4.4D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.343867 8 Cl py 247 0.229242 8 Cl py
35 0.214944 2 S s 243 0.213527 8 Cl px
235 -0.210960 8 Cl py 8 -0.168113 1 O py
12 -0.167003 1 O py 106 0.160020 4 O px
241 0.160481 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.246352D-01
MO Center= 6.8D-01, 6.2D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.296007 7 Cl px 207 0.219766 7 Cl py
245 -0.220609 8 Cl pz 169 -0.213782 6 Cl px
209 0.205536 7 Cl px 197 -0.182470 7 Cl px
108 0.179985 4 O pz 170 -0.179711 6 Cl py
104 0.170686 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.171796D-01
MO Center= 1.1D+00, 7.3D-01, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.313983 8 Cl pz 207 0.280817 7 Cl py
171 -0.258000 6 Cl pz 248 0.216054 8 Cl pz
170 -0.210345 6 Cl py 206 -0.208067 7 Cl px
210 0.191482 7 Cl py 236 -0.191202 8 Cl pz
174 -0.180384 6 Cl pz 198 -0.171769 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.486970D-02
MO Center= -1.4D+00, -2.1D-01, -9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.289996 5 C s 48 -0.754202 2 S px
175 -0.605533 6 Cl s 212 -0.529288 7 Cl s
45 -0.508626 2 S px 80 -0.408659 3 O s
109 0.373740 4 O s 140 0.321855 5 C py
42 -0.246744 2 S px 110 -0.227964 4 O px
Vector 51 Occ=0.000000D+00 E=-6.753923D-02
MO Center= 1.1D+00, 3.7D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.029196 5 C s 249 -1.523726 8 Cl s
175 -1.345027 6 Cl s 212 -1.329865 7 Cl s
134 0.760214 5 C s 139 0.594507 5 C px
140 0.487036 5 C py 130 0.473438 5 C s
215 0.445306 7 Cl pz 250 0.438375 8 Cl px
Vector 52 Occ=0.000000D+00 E=-3.985249D-02
MO Center= -1.4D+00, -8.6D-01, 5.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.088487 7 Cl s 50 0.794484 2 S pz
138 -0.782583 5 C s 80 -0.751027 3 O s
14 0.722965 1 O s 268 0.671284 9 H s
51 -0.563196 2 S s 141 -0.543242 5 C pz
249 -0.528368 8 Cl s 140 -0.433723 5 C py
Vector 53 Occ=0.000000D+00 E=-1.889946D-02
MO Center= -4.0D-01, -1.1D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.357113 6 Cl s 249 -0.867824 8 Cl s
139 0.692067 5 C px 140 -0.622999 5 C py
268 0.572398 9 H s 138 -0.508698 5 C s
141 0.444302 5 C pz 177 -0.437983 6 Cl py
14 -0.421184 1 O s 178 0.399706 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.510944D-02
MO Center= -1.2D-01, -9.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.430411 5 C s 249 1.357893 8 Cl s
212 -1.178704 7 Cl s 175 -1.058374 6 Cl s
139 -0.980071 5 C px 268 0.845104 9 H s
140 0.763916 5 C py 109 -0.757730 4 O s
215 0.503061 7 Cl pz 250 -0.468968 8 Cl px
Vector 55 Occ=0.000000D+00 E=-6.646413D-04
MO Center= -9.1D-01, 1.5D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.417049 7 Cl s 249 -1.386105 8 Cl s
141 -0.937035 5 C pz 14 -0.915095 1 O s
50 -0.889958 2 S pz 139 0.775546 5 C px
80 0.733700 3 O s 138 0.725850 5 C s
268 0.644762 9 H s 175 -0.544977 6 Cl s
Vector 56 Occ=0.000000D+00 E= 1.535646D-02
MO Center= 1.8D-01, 8.8D-01, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.050828 8 Cl s 139 -2.307964 5 C px
51 -1.970909 2 S s 138 -1.579599 5 C s
140 1.433449 5 C py 250 -1.115021 8 Cl px
175 -1.026590 6 Cl s 134 0.976934 5 C s
53 -0.639670 2 S py 212 -0.529406 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.901637D-02
MO Center= -1.4D+00, -5.9D-01, -7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.539145 5 C s 139 -2.153131 5 C px
175 -1.868646 6 Cl s 249 1.866374 8 Cl s
35 1.469461 2 S s 52 -1.436138 2 S px
109 -1.003855 4 O s 212 -1.006531 7 Cl s
49 -0.938253 2 S py 140 0.836601 5 C py
Vector 58 Occ=0.000000D+00 E= 3.191885D-02
MO Center= -3.8D-01, -2.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.220372 2 S s 52 0.701695 2 S px
268 -0.702728 9 H s 14 -0.686713 1 O s
140 -0.645267 5 C py 48 -0.565562 2 S px
35 0.513775 2 S s 54 -0.510853 2 S pz
250 0.503130 8 Cl px 134 -0.464682 5 C s
Vector 59 Occ=0.000000D+00 E= 4.910472D-02
MO Center= 6.0D-01, 2.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.978974 7 Cl s 175 -1.620604 6 Cl s
138 -1.586523 5 C s 215 -1.233105 7 Cl pz
178 -0.970305 6 Cl pz 141 -0.934183 5 C pz
177 0.761629 6 Cl py 54 -0.735337 2 S pz
267 0.629139 9 H s 51 0.624371 2 S s
Vector 60 Occ=0.000000D+00 E= 5.707204D-02
MO Center= 2.6D-02, 4.5D-01, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.930202 7 Cl s 249 -1.621929 8 Cl s
52 -1.317191 2 S px 250 1.006597 8 Cl px
48 0.960500 2 S px 141 -0.927057 5 C pz
139 0.908138 5 C px 215 -0.884325 7 Cl pz
214 -0.836330 7 Cl py 109 -0.813151 4 O s
Vector 61 Occ=0.000000D+00 E= 6.473223D-02
MO Center= 5.6D-01, -3.0D-01, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.872285 5 C s 51 -5.766707 2 S s
139 -3.951352 5 C px 175 -2.662505 6 Cl s
52 -2.055850 2 S px 212 -1.640580 7 Cl s
14 1.420791 1 O s 249 1.223921 8 Cl s
268 1.083029 9 H s 80 1.041239 3 O s
Vector 62 Occ=0.000000D+00 E= 7.036105D-02
MO Center= -9.1D-01, -8.1D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.756808 2 S s 138 -2.497030 5 C s
249 2.047496 8 Cl s 53 -1.982972 2 S py
268 -1.706613 9 H s 14 -1.116463 1 O s
80 -1.100138 3 O s 139 -1.066994 5 C px
140 0.967077 5 C py 110 0.763972 4 O px
Vector 63 Occ=0.000000D+00 E= 7.954291D-02
MO Center= -2.4D-01, 4.0D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.429086 5 C s 140 4.179950 5 C py
175 -3.722452 6 Cl s 212 -2.861004 7 Cl s
134 -1.797347 5 C s 178 -1.667722 6 Cl pz
215 1.630311 7 Cl pz 53 -0.885557 2 S py
110 0.668579 4 O px 267 -0.637775 9 H s
Vector 64 Occ=0.000000D+00 E= 8.274499D-02
MO Center= -1.1D+00, 2.2D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.143221 2 S s 138 -3.675059 5 C s
268 -2.165313 9 H s 53 -2.096492 2 S py
54 2.009560 2 S pz 14 -1.554327 1 O s
50 -1.393730 2 S pz 139 1.076507 5 C px
175 1.011795 6 Cl s 212 0.942556 7 Cl s
Vector 65 Occ=0.000000D+00 E= 9.270013D-02
MO Center= -2.1D-01, -3.7D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.272316 5 C s 51 -4.695975 2 S s
175 -2.263064 6 Cl s 52 -2.163581 2 S px
80 1.693397 3 O s 249 -1.693428 8 Cl s
267 -1.325371 9 H s 141 -1.266484 5 C pz
14 1.188554 1 O s 251 -1.123607 8 Cl py
Vector 66 Occ=0.000000D+00 E= 9.993654D-02
MO Center= 5.2D-01, -9.5D-02, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.553372 7 Cl s 141 2.381919 5 C pz
175 1.985865 6 Cl s 138 1.972501 5 C s
268 -1.413997 9 H s 53 -1.180023 2 S py
51 1.102533 2 S s 52 -0.779800 2 S px
35 -0.608695 2 S s 109 -0.605316 4 O s
Vector 67 Occ=0.000000D+00 E= 1.083320D-01
MO Center= 1.0D+00, 3.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.760779 8 Cl s 139 9.320479 5 C px
138 8.964604 5 C s 51 6.797452 2 S s
175 -5.313704 6 Cl s 141 -3.379886 5 C pz
140 2.952511 5 C py 52 2.201319 2 S px
250 2.105781 8 Cl px 251 -2.087883 8 Cl py
Vector 68 Occ=0.000000D+00 E= 1.089106D-01
MO Center= 4.2D-01, 1.2D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.152128 5 C s 212 -7.224151 7 Cl s
141 5.881841 5 C pz 249 -4.219301 8 Cl s
139 3.503050 5 C px 54 -2.086645 2 S pz
175 2.036672 6 Cl s 215 1.945564 7 Cl pz
252 -1.905122 8 Cl pz 213 -1.303245 7 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129082D-01
MO Center= 1.1D+00, 2.9D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.574957 5 C s 175 -6.953910 6 Cl s
212 -6.348535 7 Cl s 140 3.859773 5 C py
215 2.547722 7 Cl pz 51 -2.273648 2 S s
178 -2.148813 6 Cl pz 139 -1.993189 5 C px
177 1.599880 6 Cl py 267 1.385863 9 H s
Vector 70 Occ=0.000000D+00 E= 1.207684D-01
MO Center= 7.9D-01, -1.0D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.128394 5 C s 212 -8.894047 7 Cl s
249 -4.018054 8 Cl s 141 3.732019 5 C pz
140 3.161605 5 C py 175 -2.721274 6 Cl s
51 2.658273 2 S s 139 2.647047 5 C px
215 2.007179 7 Cl pz 252 -1.848660 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.231121D-01
MO Center= 6.0D-01, 1.1D+00, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.709984 7 Cl s 141 -4.803927 5 C pz
138 -4.610932 5 C s 214 -2.563113 7 Cl py
177 1.934868 6 Cl py 175 -1.883039 6 Cl s
178 1.399839 6 Cl pz 249 1.019401 8 Cl s
139 -0.784630 5 C px 176 -0.743584 6 Cl px
Vector 72 Occ=0.000000D+00 E= 1.283565D-01
MO Center= 4.4D-02, 7.0D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.770877 5 C s 175 -12.517432 6 Cl s
212 -6.422946 7 Cl s 140 5.906882 5 C py
51 2.907099 2 S s 177 2.544798 6 Cl py
178 -2.536156 6 Cl pz 139 -2.354128 5 C px
215 2.343441 7 Cl pz 141 -2.300648 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.355868D-01
MO Center= 5.3D-01, -1.4D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.485312 5 C s 249 -11.909367 8 Cl s
212 -6.831188 7 Cl s 175 -5.907906 6 Cl s
139 4.416624 5 C px 250 3.273634 8 Cl px
109 -2.432333 4 O s 176 -1.705637 6 Cl px
51 1.690205 2 S s 178 -1.611891 6 Cl pz
Vector 74 Occ=0.000000D+00 E= 1.464638D-01
MO Center= 6.7D-01, 2.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.670962 5 C s 249 -4.838420 8 Cl s
139 4.458255 5 C px 51 -3.072867 2 S s
140 -3.081898 5 C py 141 -2.630082 5 C pz
175 -2.164975 6 Cl s 14 1.639630 1 O s
212 -1.540012 7 Cl s 213 -1.464150 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.550222D-01
MO Center= 2.0D-01, -6.9D-03, -6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -12.269161 8 Cl s 138 11.549419 5 C s
139 4.027871 5 C px 250 3.582435 8 Cl px
140 -3.249284 5 C py 175 2.523180 6 Cl s
141 -2.239359 5 C pz 159 -1.791646 6 Cl s
178 1.780049 6 Cl pz 233 1.698726 8 Cl s
Vector 76 Occ=0.000000D+00 E= 1.766149D-01
MO Center= -3.1D-01, 1.7D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 13.652118 7 Cl s 249 -11.679935 8 Cl s
141 -7.045827 5 C pz 139 5.443212 5 C px
140 -4.517741 5 C py 51 -4.458579 2 S s
215 -3.808805 7 Cl pz 175 -3.660272 6 Cl s
250 3.090090 8 Cl px 196 -2.695164 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.834296D-01
MO Center= -1.3D+00, -8.9D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.041372 5 C s 249 -11.732236 8 Cl s
212 -7.636298 7 Cl s 139 5.654573 5 C px
35 -3.678988 2 S s 51 -3.676786 2 S s
175 -3.214949 6 Cl s 140 2.886347 5 C py
250 2.654860 8 Cl px 14 2.584310 1 O s
Vector 78 Occ=0.000000D+00 E= 1.939020D-01
MO Center= -9.5D-01, -8.3D-02, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.675318 5 C s 175 -17.619598 6 Cl s
140 8.085436 5 C py 212 -7.080940 7 Cl s
178 -3.655396 6 Cl pz 51 -3.459289 2 S s
177 3.062393 6 Cl py 35 -2.693646 2 S s
80 2.385358 3 O s 139 -2.271707 5 C px
Vector 79 Occ=0.000000D+00 E= 1.993087D-01
MO Center= -1.1D-01, 3.2D-02, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 34.434670 5 C s 175 -15.990810 6 Cl s
139 -14.037128 5 C px 212 -13.191496 7 Cl s
109 -7.088555 4 O s 140 6.984680 5 C py
51 -6.208211 2 S s 249 5.329307 8 Cl s
178 -3.425048 6 Cl pz 215 3.096937 7 Cl pz
Vector 80 Occ=0.000000D+00 E= 2.235364D-01
MO Center= -1.6D+00, -8.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.910579 5 C s 140 5.317619 5 C py
212 -5.331878 7 Cl s 249 3.729260 8 Cl s
175 -3.480576 6 Cl s 51 -3.201907 2 S s
139 -2.592777 5 C px 35 2.306198 2 S s
52 -2.147267 2 S px 80 -2.134604 3 O s
Vector 81 Occ=0.000000D+00 E= 2.305904D-01
MO Center= -1.3D+00, -2.6D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.308839 5 C s 175 -10.216531 6 Cl s
249 -10.075898 8 Cl s 212 -8.884202 7 Cl s
140 5.358892 5 C py 109 -4.245641 4 O s
35 4.067977 2 S s 139 3.677828 5 C px
215 2.300026 7 Cl pz 52 -2.246980 2 S px
Vector 82 Occ=0.000000D+00 E= 2.322458D-01
MO Center= -1.1D+00, -6.4D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.556915 5 C s 212 -16.266329 7 Cl s
175 -13.188559 6 Cl s 140 7.681423 5 C py
134 -4.658272 5 C s 215 3.732024 7 Cl pz
51 -3.161133 2 S s 139 -3.155671 5 C px
178 -2.871116 6 Cl pz 141 2.824093 5 C pz
Vector 83 Occ=0.000000D+00 E= 2.416771D-01
MO Center= -1.8D+00, -9.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.756502 8 Cl s 139 -9.581536 5 C px
51 -5.110896 2 S s 109 -3.431596 4 O s
140 3.035853 5 C py 134 2.826423 5 C s
80 -2.703068 3 O s 267 2.615379 9 H s
175 -2.395933 6 Cl s 141 2.373042 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.575806D-01
MO Center= -2.3D+00, -1.2D-01, -7.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.801701 5 C s 212 -7.462423 7 Cl s
249 -6.448906 8 Cl s 51 -5.355993 2 S s
175 -4.380459 6 Cl s 110 -4.179883 4 O px
48 -4.065293 2 S px 109 2.185606 4 O s
139 2.137433 5 C px 80 -1.895405 3 O s
Vector 85 Occ=0.000000D+00 E= 2.650303D-01
MO Center= -1.4D+00, -8.1D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.410682 5 C s 249 10.594889 8 Cl s
139 -10.248636 5 C px 51 -8.349444 2 S s
175 -8.152034 6 Cl s 212 -7.812658 7 Cl s
140 6.396734 5 C py 267 3.470088 9 H s
48 -3.425985 2 S px 80 -2.766870 3 O s
Vector 86 Occ=0.000000D+00 E= 2.782793D-01
MO Center= -1.1D+00, -3.6D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.596824 5 C s 212 -6.119264 7 Cl s
175 -4.971765 6 Cl s 140 3.625485 5 C py
80 -3.352561 3 O s 49 -2.514289 2 S py
53 2.405224 2 S py 35 2.155396 2 S s
267 2.129873 9 H s 83 1.930776 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.867740D-01
MO Center= -1.1D+00, -8.3D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.759133 5 C s 249 -15.895535 8 Cl s
51 -13.047756 2 S s 175 -7.257230 6 Cl s
109 -4.769725 4 O s 14 4.604733 1 O s
140 -4.409435 5 C py 250 4.418186 8 Cl px
80 3.533252 3 O s 53 3.434470 2 S py
Vector 88 Occ=0.000000D+00 E= 2.916676D-01
MO Center= -5.2D-01, -1.0D+00, -5.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 8.473958 5 C pz 175 7.550585 6 Cl s
212 -7.586759 7 Cl s 14 5.382160 1 O s
138 4.002085 5 C s 50 3.326669 2 S pz
80 -3.007873 3 O s 249 -2.879771 8 Cl s
139 2.829777 5 C px 112 -2.638458 4 O pz
Vector 89 Occ=0.000000D+00 E= 3.058210D-01
MO Center= -6.3D-01, -3.7D-01, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.351486 5 C s 212 -6.786077 7 Cl s
175 -4.666912 6 Cl s 109 -4.285678 4 O s
80 -3.314370 3 O s 110 -3.010474 4 O px
51 2.856201 2 S s 49 -2.541369 2 S py
14 -2.479482 1 O s 50 2.213765 2 S pz
Vector 90 Occ=0.000000D+00 E= 3.127274D-01
MO Center= -1.2D+00, -8.8D-01, 9.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.694150 5 C s 249 -10.626991 8 Cl s
212 -5.234499 7 Cl s 109 -4.933416 4 O s
175 -3.720041 6 Cl s 139 3.274385 5 C px
267 2.839964 9 H s 250 2.559838 8 Cl px
49 2.164807 2 S py 140 -2.050874 5 C py
Vector 91 Occ=0.000000D+00 E= 3.240115D-01
MO Center= -1.6D-01, 2.1D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.563433 5 C s 175 -13.341107 6 Cl s
212 -9.745861 7 Cl s 14 -6.290681 1 O s
50 -5.336206 2 S pz 51 -4.341808 2 S s
140 3.913376 5 C py 139 -3.799597 5 C px
109 -3.465308 4 O s 110 -3.310221 4 O px
Vector 92 Occ=0.000000D+00 E= 3.348551D-01
MO Center= -1.0D+00, -3.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.188799 5 C s 80 -10.526948 3 O s
14 6.324621 1 O s 175 -5.624724 6 Cl s
212 -4.450086 7 Cl s 50 3.703048 2 S pz
109 -2.945121 4 O s 141 -2.812454 5 C pz
83 2.672049 3 O pz 267 2.582585 9 H s
Vector 93 Occ=0.000000D+00 E= 3.394052D-01
MO Center= 5.2D-01, 1.1D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.026432 3 O s 51 -5.112604 2 S s
140 -4.106850 5 C py 139 3.900547 5 C px
14 2.911722 1 O s 212 2.461616 7 Cl s
233 -2.452241 8 Cl s 249 -2.418328 8 Cl s
49 2.340187 2 S py 175 2.097250 6 Cl s
Vector 94 Occ=0.000000D+00 E= 3.499121D-01
MO Center= -7.1D-02, 4.4D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.387351 5 C s 175 -9.987812 6 Cl s
212 -5.485313 7 Cl s 14 -4.352073 1 O s
139 -4.085140 5 C px 50 -3.993641 2 S pz
140 3.783449 5 C py 178 -3.225720 6 Cl pz
80 -3.194389 3 O s 267 2.713632 9 H s
Vector 95 Occ=0.000000D+00 E= 3.566413D-01
MO Center= -1.1D-01, 2.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.345967 5 C s 212 -15.685078 7 Cl s
175 -12.275815 6 Cl s 139 -9.306051 5 C px
109 -8.629373 4 O s 140 8.595150 5 C py
141 4.545653 5 C pz 134 -4.284634 5 C s
249 4.294190 8 Cl s 215 3.637117 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.779073D-01
MO Center= 3.1D-01, -5.2D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -7.210804 5 C s 51 6.567592 2 S s
249 5.928072 8 Cl s 14 -5.397987 1 O s
80 -3.761177 3 O s 141 3.432022 5 C pz
134 -3.410174 5 C s 109 3.323409 4 O s
139 -2.964101 5 C px 212 -2.953353 7 Cl s
Vector 97 Occ=0.000000D+00 E= 3.873404D-01
MO Center= -5.8D-02, 5.2D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.429095 5 C s 134 10.413739 5 C s
212 -8.554821 7 Cl s 109 -4.918284 4 O s
175 -4.162217 6 Cl s 159 -3.225667 6 Cl s
141 2.932091 5 C pz 249 -2.940949 8 Cl s
130 -2.911192 5 C s 196 -2.191092 7 Cl s
Vector 98 Occ=0.000000D+00 E= 3.965199D-01
MO Center= -3.2D-01, 1.7D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.863148 5 C s 175 -13.813714 6 Cl s
212 -8.968115 7 Cl s 109 -8.720056 4 O s
139 -7.651123 5 C px 134 6.330772 5 C s
140 5.007755 5 C py 80 3.363654 3 O s
14 -3.337068 1 O s 267 -2.534453 9 H s
Vector 99 Occ=0.000000D+00 E= 3.995382D-01
MO Center= 6.4D-02, 2.4D-02, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.709882 5 C pz 14 -3.438535 1 O s
175 3.292164 6 Cl s 134 -3.236760 5 C s
212 -3.151884 7 Cl s 109 2.604788 4 O s
196 2.024811 7 Cl s 249 1.898667 8 Cl s
138 -1.813506 5 C s 233 1.773033 8 Cl s
Vector 100 Occ=0.000000D+00 E= 4.083561D-01
MO Center= 6.1D-02, 3.8D-01, 6.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.790028 5 C s 212 -6.491067 7 Cl s
175 -4.773727 6 Cl s 139 -3.953617 5 C px
80 -3.539116 3 O s 109 -2.590754 4 O s
140 1.851218 5 C py 211 1.770671 7 Cl pz
49 -1.490083 2 S py 50 1.177372 2 S pz
Vector 101 Occ=0.000000D+00 E= 4.256573D-01
MO Center= 1.8D+00, 1.9D-02, 5.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.610662 5 C s 212 -2.027523 7 Cl s
248 1.774170 8 Cl pz 137 -1.715950 5 C pz
196 1.678953 7 Cl s 14 1.366845 1 O s
80 -1.310311 3 O s 159 -1.161250 6 Cl s
252 -1.144784 8 Cl pz 173 1.002251 6 Cl py
Vector 102 Occ=0.000000D+00 E= 4.278901D-01
MO Center= 1.8D+00, 1.1D-01, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.681396 5 C s 249 -3.009467 8 Cl s
159 -2.048796 6 Cl s 139 2.033249 5 C px
14 1.964556 1 O s 51 -1.922273 2 S s
247 -1.667117 8 Cl py 233 -1.631743 8 Cl s
105 1.452313 4 O s 109 -1.382481 4 O s
Vector 103 Occ=0.000000D+00 E= 4.346470D-01
MO Center= 1.1D+00, 2.2D-01, -2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.325658 5 C s 134 4.966825 5 C s
249 -4.711559 8 Cl s 139 2.897095 5 C px
212 -2.294906 7 Cl s 267 1.480310 9 H s
130 -1.454510 5 C s 35 -1.398342 2 S s
175 -1.326799 6 Cl s 110 -1.100291 4 O px
Vector 104 Occ=0.000000D+00 E= 4.359768D-01
MO Center= 1.3D+00, 5.6D-01, 5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.430883 7 Cl px 209 1.354842 7 Cl px
80 1.218343 3 O s 252 1.132925 8 Cl pz
248 -0.855048 8 Cl pz 176 0.720978 6 Cl px
211 0.656274 7 Cl pz 233 0.656673 8 Cl s
246 -0.636267 8 Cl px 250 0.618532 8 Cl px
Vector 105 Occ=0.000000D+00 E= 4.377777D-01
MO Center= 6.2D-01, 6.4D-01, -5.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.538509 8 Cl s 249 -1.951808 8 Cl s
110 1.821764 4 O px 51 1.767318 2 S s
139 1.445682 5 C px 135 -1.166555 5 C px
174 -1.170852 6 Cl pz 250 1.148595 8 Cl px
136 1.091506 5 C py 178 1.056795 6 Cl pz
Vector 106 Occ=0.000000D+00 E= 4.464310D-01
MO Center= 5.9D-01, 1.1D+00, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.129161 2 S s 138 -1.739737 5 C s
212 1.697152 7 Cl s 249 1.622466 8 Cl s
210 -1.435247 7 Cl py 14 -1.412032 1 O s
175 -1.321747 6 Cl s 196 -1.298065 7 Cl s
139 -1.228602 5 C px 134 -1.126492 5 C s
Vector 107 Occ=0.000000D+00 E= 4.606328D-01
MO Center= 7.7D-02, 3.9D-01, -6.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.166294 8 Cl s 139 -7.590185 5 C px
14 -6.627822 1 O s 138 -6.351760 5 C s
35 4.813040 2 S s 134 -4.626447 5 C s
80 -4.052211 3 O s 49 -3.402490 2 S py
109 2.711908 4 O s 48 -2.555811 2 S px
Vector 108 Occ=0.000000D+00 E= 4.694657D-01
MO Center= 7.2D-01, 3.9D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 6.855367 8 Cl s 139 -5.488959 5 C px
80 -4.869600 3 O s 138 -2.493763 5 C s
134 -2.437330 5 C s 212 -2.397912 7 Cl s
267 2.309696 9 H s 49 -1.896277 2 S py
83 1.556317 3 O pz 141 1.343412 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.771025D-01
MO Center= 9.6D-01, 8.3D-01, -7.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.930874 8 Cl s 175 -3.848911 6 Cl s
35 -3.564292 2 S s 159 3.146725 6 Cl s
196 2.633940 7 Cl s 212 -2.352732 7 Cl s
51 2.224380 2 S s 80 1.920596 3 O s
233 -1.454649 8 Cl s 246 -1.200026 8 Cl px
Vector 110 Occ=0.000000D+00 E= 4.841818D-01
MO Center= 1.7D-01, -1.9D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.133669 5 C s 175 -6.874591 6 Cl s
140 5.555496 5 C py 14 -5.431209 1 O s
212 -4.851756 7 Cl s 249 4.779342 8 Cl s
139 -3.546950 5 C px 35 2.653859 2 S s
50 -2.511830 2 S pz 196 -2.147575 7 Cl s
Vector 111 Occ=0.000000D+00 E= 4.910052D-01
MO Center= 6.9D-01, 1.0D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.744344 5 C s 212 -10.719979 7 Cl s
140 6.015945 5 C py 175 -5.773753 6 Cl s
80 -5.553748 3 O s 249 3.372098 8 Cl s
233 -3.348571 8 Cl s 134 -3.038019 5 C s
141 2.582341 5 C pz 159 -2.271291 6 Cl s
Vector 112 Occ=0.000000D+00 E= 4.986884D-01
MO Center= 5.4D-01, -2.3D-02, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.244257 3 O s 14 2.967740 1 O s
50 2.946494 2 S pz 175 2.914701 6 Cl s
212 -2.838588 7 Cl s 35 2.823629 2 S s
109 -2.404590 4 O s 159 -1.847260 6 Cl s
267 -1.624525 9 H s 138 1.521632 5 C s
Vector 113 Occ=0.000000D+00 E= 5.197692D-01
MO Center= -5.6D-01, -1.7D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.475702 5 C s 51 -11.217685 2 S s
212 -8.896402 7 Cl s 175 -8.502195 6 Cl s
139 -7.232903 5 C px 35 -6.247509 2 S s
140 4.806218 5 C py 159 -4.567570 6 Cl s
196 -4.152940 7 Cl s 267 3.750151 9 H s
center of mass
--------------
x = -0.05635571 y = 0.03119424 z = -0.06866680
moments of inertia (a.u.)
------------------
1385.587371302973 -438.173403932151 30.762179572092
-438.173403932151 2583.300658036192 51.888822594930
30.762179572092 51.888822594930 2540.166374094911
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.493964 5.236357 5.236357 -10.966678
1 0 1 0 -0.391199 0.229700 0.229700 -0.850598
1 0 0 1 0.460402 3.097537 3.097537 -5.734672
2 2 0 0 -53.366919 -492.927693 -492.927693 932.488467
2 1 1 0 0.946026 -113.406155 -113.406155 227.758335
2 1 0 1 -2.653398 7.774562 7.774562 -18.202523
2 0 2 0 -50.686986 -194.957144 -194.957144 339.227303
2 0 1 1 -2.154608 13.809842 13.809842 -29.774293
2 0 0 2 -56.734279 -204.233782 -204.233782 351.733285
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.609258 -1.848900 -2.263545 0.000214 0.000031 0.000110
2 S -3.608203 -0.727309 0.014324 -0.000850 0.000174 -0.000417
3 O -4.154314 -2.623189 2.352007 0.000273 -0.000245 -0.000149
4 O -0.290522 -1.540945 -0.160839 0.000347 -0.000124 0.001042
5 C 1.416438 0.331157 -0.135418 -0.000099 0.000201 -0.000488
6 Cl 0.765117 2.738045 -2.519715 -0.000037 0.000138 0.000177
7 Cl 1.543507 1.926489 2.919887 -0.000074 -0.000160 -0.000130
8 Cl 4.445637 -1.060489 -0.773262 0.000215 -0.000235 -0.000150
9 H -4.123726 -4.365094 1.770188 0.000012 0.000220 0.000005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.13 |
----------------------------------------
| WALL | 0.00 | 4.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -2043.31616784 -2.6D-05 0.00043 0.00019 0.02998 0.05820 458.5
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 1.44425 -0.00018
2 Stretch 2 3 1.61874 -0.00015
3 Stretch 2 4 1.81004 0.00036
4 Stretch 3 9 0.97197 -0.00021
5 Stretch 4 5 1.34072 -0.00005
6 Stretch 5 6 1.82564 -0.00002
7 Stretch 5 7 1.82517 -0.00019
8 Stretch 5 8 1.79605 0.00032
9 Bend 1 2 3 108.52000 0.00001
10 Bend 1 2 4 102.43137 -0.00009
11 Bend 2 3 9 110.04292 -0.00006
12 Bend 2 4 5 118.50275 0.00027
13 Bend 3 2 4 93.71934 -0.00043
14 Bend 4 5 6 112.41904 0.00018
15 Bend 4 5 7 112.05424 -0.00017
16 Bend 4 5 8 107.24437 -0.00014
17 Bend 6 5 7 107.24565 -0.00006
18 Bend 6 5 8 108.94580 0.00008
19 Bend 7 5 8 108.85937 0.00011
20 Torsion 1 2 3 9 31.82584 -0.00013
21 Torsion 1 2 4 5 122.12995 -0.00002
22 Torsion 2 4 5 6 -52.39946 0.00024
23 Torsion 2 4 5 7 68.47555 0.00016
24 Torsion 2 4 5 8 -172.12252 0.00012
25 Torsion 3 2 4 5 -127.97624 -0.00013
26 Torsion 4 2 3 9 -72.60920 0.00013
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 281.8
Time prior to 1st pass: 281.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3116186522 -2.83D+03 1.09D-03 2.27D-02 282.8
d= 0,ls=0.0,diis 2 -2043.3161212848 -4.50D-03 2.02D-04 7.52D-04 283.8
d= 0,ls=0.0,diis 3 -2043.3159961314 1.25D-04 1.18D-04 2.37D-03 284.8
d= 0,ls=0.0,diis 4 -2043.3162095616 -2.13D-04 3.32D-05 9.92D-05 285.8
d= 0,ls=0.0,diis 5 -2043.3162167755 -7.21D-06 1.24D-05 2.13D-05 286.9
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3162185878 -1.81D-06 4.47D-06 1.65D-06 287.9
d= 0,ls=0.0,diis 7 -2043.3162187232 -1.35D-07 4.32D-06 3.22D-07 288.9
Total DFT energy = -2043.316218723242
One electron energy = -4376.388691069317
Coulomb energy = 1692.850048365674
Exchange-Corr. energy = -142.016684364144
Nuclear repulsion energy = 782.239108344545
Numeric. integr. density = 97.999998937289
Total iterative time = 7.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.094129D+00
MO Center= -1.9D+00, -3.9D-01, -2.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.661037 2 S py 37 0.354062 2 S py
41 0.249642 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174132D+00
MO Center= -1.7D+00, -9.4D-01, 4.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331996 2 S s 72 0.297713 3 O s
6 0.262774 1 O s 101 0.218918 4 O s
33 -0.184186 2 S s 76 0.183417 3 O s
10 0.167372 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113386D+00
MO Center= -4.3D-01, -6.5D-01, 3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.427217 4 O s 105 0.275878 4 O s
130 0.229327 5 C s 72 -0.218139 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079437D+00
MO Center= -2.2D+00, -1.1D+00, -3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387586 1 O s 72 -0.374943 3 O s
76 -0.226944 3 O s 10 0.218124 1 O s
Vector 28 Occ=2.000000D+00 E=-9.179119D-01
MO Center= 9.5D-01, 3.1D-01, -9.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348074 8 Cl s 158 0.310946 6 Cl s
195 0.304997 7 Cl s 130 0.266747 5 C s
101 -0.201642 4 O s 231 -0.197069 8 Cl s
157 -0.174266 6 Cl s 194 -0.170620 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.525109D-01
MO Center= 1.4D+00, 2.1D-01, -3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.545576 8 Cl s 158 -0.379261 6 Cl s
231 -0.300205 8 Cl s 195 -0.239974 7 Cl s
157 0.210868 6 Cl s 233 0.192134 8 Cl s
230 -0.165766 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.468830D-01
MO Center= 6.6D-01, 1.0D+00, 3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.541305 7 Cl s 158 -0.451169 6 Cl s
194 -0.301167 7 Cl s 157 0.251303 6 Cl s
196 0.208961 7 Cl s 159 -0.176345 6 Cl s
193 -0.166466 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.528984D-01
MO Center= -1.4D+00, -8.2D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485476 2 S s 33 -0.234539 2 S s
6 -0.220909 1 O s 10 -0.169760 1 O s
232 0.167352 8 Cl s 74 0.159305 3 O py
35 0.154066 2 S s
Vector 32 Occ=2.000000D+00 E=-6.576517D-01
MO Center= -5.3D-01, -5.6D-01, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.319535 5 C s 232 -0.198505 8 Cl s
74 0.172203 3 O py 102 0.165872 4 O px
195 -0.160855 7 Cl s 45 -0.154547 2 S px
Vector 33 Occ=2.000000D+00 E=-5.858142D-01
MO Center= -5.3D-01, -1.1D-01, 3.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.270948 5 C s 130 0.268489 5 C s
158 -0.196919 6 Cl s 34 0.174611 2 S s
74 -0.173660 3 O py
Vector 34 Occ=2.000000D+00 E=-5.493791D-01
MO Center= -1.1D+00, -4.6D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.251446 5 C s 10 0.232368 1 O s
34 -0.210732 2 S s 6 0.171631 1 O s
35 -0.152421 2 S s
Vector 35 Occ=2.000000D+00 E=-5.364279D-01
MO Center= -7.3D-01, -7.0D-01, -8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.203035 5 C s 46 0.194951 2 S py
10 0.169882 1 O s 243 0.156765 8 Cl px
9 -0.152416 1 O pz 75 0.152519 3 O pz
Vector 36 Occ=2.000000D+00 E=-5.179559D-01
MO Center= 3.3D-01, 2.2D-01, 5.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.235743 5 C pz 104 0.198889 4 O pz
170 0.176535 6 Cl py 108 0.175107 4 O pz
208 -0.159364 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.017973D-01
MO Center= -6.9D-01, -6.2D-01, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.212374 3 O pz 46 0.192084 2 S py
243 -0.167277 8 Cl px 79 0.164383 3 O pz
131 0.164207 5 C px 76 0.154071 3 O s
Vector 38 Occ=2.000000D+00 E=-4.567828D-01
MO Center= -7.8D-01, -5.4D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.239748 5 C s 105 -0.192955 4 O s
73 0.184758 3 O px 45 0.170685 2 S px
77 0.164781 3 O px 243 -0.162395 8 Cl px
208 0.154679 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.419308D-01
MO Center= -2.1D+00, -7.7D-01, -3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.266575 1 O px 11 0.224221 1 O px
46 -0.206068 2 S py 3 0.180733 1 O px
Vector 40 Occ=2.000000D+00 E=-4.165161D-01
MO Center= -1.2D+00, -7.6D-01, 2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.289716 3 O px 77 0.269999 3 O px
69 0.199219 3 O px 138 0.183117 5 C s
Vector 41 Occ=2.000000D+00 E=-3.928531D-01
MO Center= -5.0D-01, -3.9D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.201200 5 C s 244 -0.174247 8 Cl py
9 -0.164400 1 O pz 169 -0.160146 6 Cl px
104 -0.158989 4 O pz 108 -0.151979 4 O pz
13 -0.150478 1 O pz 208 -0.150071 7 Cl pz
Vector 42 Occ=2.000000D+00 E=-3.716334D-01
MO Center= 6.3D-01, -5.0D-02, 4.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.327786 7 Cl px 197 -0.205724 7 Cl px
209 0.201718 7 Cl px 243 0.200276 8 Cl px
245 0.195321 8 Cl pz 244 0.159221 8 Cl py
203 0.154885 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.666417D-01
MO Center= -3.6D-01, -2.2D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.276027 6 Cl px 245 -0.197226 8 Cl pz
172 0.173981 6 Cl px 160 -0.172502 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.614530D-01
MO Center= 5.2D-01, 1.0D+00, 1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.348882 7 Cl py 170 0.332521 6 Cl py
198 -0.217320 7 Cl py 210 0.211420 7 Cl py
161 -0.207515 6 Cl py 173 0.198966 6 Cl py
204 0.163695 7 Cl py 171 0.160543 6 Cl pz
167 0.156419 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.477473D-01
MO Center= 3.6D-01, -2.9D-02, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.253362 8 Cl pz 208 0.244887 7 Cl pz
171 0.242543 6 Cl pz 104 0.233802 4 O pz
108 0.231067 4 O pz 248 0.169545 8 Cl pz
100 0.161427 4 O pz 199 -0.156719 7 Cl pz
236 -0.156906 8 Cl pz 162 -0.153797 6 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.331381D-01
MO Center= 1.9D-02, 2.6D-01, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.324969 6 Cl px 244 -0.253376 8 Cl py
172 0.221642 6 Cl px 206 0.213473 7 Cl px
160 -0.200551 6 Cl px 35 0.182360 2 S s
8 -0.171079 1 O py 12 -0.168795 1 O py
247 -0.166268 8 Cl py 34 0.163425 2 S s
Vector 47 Occ=2.000000D+00 E=-3.285449D-01
MO Center= 4.9D-01, -4.4D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.342567 8 Cl py 247 0.228229 8 Cl py
243 0.216748 8 Cl px 235 -0.210192 8 Cl py
35 0.207525 2 S s 8 -0.161992 1 O py
12 -0.161143 1 O py 241 0.159898 8 Cl py
106 0.158382 4 O px
Vector 48 Occ=2.000000D+00 E=-3.248597D-01
MO Center= 6.3D-01, 5.8D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.291163 7 Cl px 169 -0.223022 6 Cl px
245 -0.222101 8 Cl pz 207 0.216479 7 Cl py
209 0.202378 7 Cl px 197 -0.179343 7 Cl px
108 0.178141 4 O pz 170 -0.176756 6 Cl py
104 0.169031 4 O pz 172 -0.156295 6 Cl px
Vector 49 Occ=2.000000D+00 E=-3.173898D-01
MO Center= 1.1D+00, 7.3D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311006 8 Cl pz 207 0.286017 7 Cl py
171 -0.264852 6 Cl pz 248 0.214116 8 Cl pz
170 -0.204586 6 Cl py 206 -0.199930 7 Cl px
210 0.195291 7 Cl py 236 -0.189382 8 Cl pz
174 -0.184924 6 Cl pz 198 -0.174937 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.511614D-02
MO Center= -1.4D+00, -2.2D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.285349 5 C s 48 -0.755140 2 S px
175 -0.602368 6 Cl s 212 -0.553583 7 Cl s
45 -0.508433 2 S px 80 -0.403630 3 O s
109 0.368651 4 O s 140 0.329053 5 C py
42 -0.246698 2 S px 110 -0.228605 4 O px
Vector 51 Occ=0.000000D+00 E=-6.770287D-02
MO Center= 1.1D+00, 3.8D-01, -6.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.014636 5 C s 249 -1.513783 8 Cl s
175 -1.350362 6 Cl s 212 -1.321685 7 Cl s
134 0.758828 5 C s 139 0.591730 5 C px
140 0.490689 5 C py 130 0.473690 5 C s
215 0.448526 7 Cl pz 250 0.435910 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.024398D-02
MO Center= -1.4D+00, -8.3D-01, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.036123 7 Cl s 50 0.798534 2 S pz
80 -0.742876 3 O s 14 0.716395 1 O s
268 0.666861 9 H s 138 -0.658510 5 C s
51 -0.589351 2 S s 141 -0.558925 5 C pz
249 -0.449860 8 Cl s 267 0.431310 9 H s
Vector 53 Occ=0.000000D+00 E=-1.838820D-02
MO Center= -3.5D-01, -1.0D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.440447 6 Cl s 249 -1.068878 8 Cl s
139 0.811805 5 C px 140 -0.737497 5 C py
138 -0.588474 5 C s 268 0.561382 9 H s
177 -0.463401 6 Cl py 178 0.420798 6 Cl pz
14 -0.417088 1 O s 109 0.393282 4 O s
Vector 54 Occ=0.000000D+00 E=-1.497312D-02
MO Center= -1.5D-01, -9.5D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.414547 5 C s 249 1.323322 8 Cl s
212 -1.244405 7 Cl s 139 -0.953308 5 C px
175 -0.936709 6 Cl s 268 0.859372 9 H s
109 -0.730170 4 O s 140 0.721183 5 C py
215 0.541999 7 Cl pz 250 -0.457308 8 Cl px
Vector 55 Occ=0.000000D+00 E=-1.406213D-03
MO Center= -9.4D-01, 1.5D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.337072 7 Cl s 249 -1.211030 8 Cl s
141 -0.917428 5 C pz 14 -0.909440 1 O s
50 -0.886860 2 S pz 80 0.718710 3 O s
138 0.709295 5 C s 139 0.696072 5 C px
268 0.643790 9 H s 175 -0.613730 6 Cl s
Vector 56 Occ=0.000000D+00 E= 1.540097D-02
MO Center= 2.2D-01, 8.7D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.107913 8 Cl s 139 -2.342860 5 C px
51 -1.964192 2 S s 138 -1.552801 5 C s
140 1.478954 5 C py 250 -1.145481 8 Cl px
175 -1.042144 6 Cl s 134 0.980642 5 C s
53 -0.660860 2 S py 212 -0.601197 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.896242D-02
MO Center= -1.4D+00, -5.8D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.431216 5 C s 139 -2.126074 5 C px
249 1.875906 8 Cl s 175 -1.861586 6 Cl s
35 1.460595 2 S s 52 -1.450926 2 S px
109 -0.972864 4 O s 212 -0.974709 7 Cl s
49 -0.922361 2 S py 140 0.865471 5 C py
Vector 58 Occ=0.000000D+00 E= 3.225533D-02
MO Center= -4.3D-01, -2.6D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.289036 2 S s 268 -0.742341 9 H s
14 -0.725912 1 O s 52 0.650182 2 S px
140 -0.634529 5 C py 35 0.583688 2 S s
48 -0.545919 2 S px 54 -0.480221 2 S pz
250 0.481688 8 Cl px 134 -0.457647 5 C s
Vector 59 Occ=0.000000D+00 E= 4.865344D-02
MO Center= 6.4D-01, 2.6D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.056397 7 Cl s 138 -1.695008 5 C s
175 -1.489976 6 Cl s 215 -1.327266 7 Cl pz
178 -0.931647 6 Cl pz 141 -0.902257 5 C pz
177 0.728587 6 Cl py 54 -0.717915 2 S pz
51 0.698422 2 S s 267 0.604275 9 H s
Vector 60 Occ=0.000000D+00 E= 5.688285D-02
MO Center= -1.5D-02, 4.5D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.865308 7 Cl s 249 -1.621827 8 Cl s
52 -1.328319 2 S px 250 1.018523 8 Cl px
48 0.971743 2 S px 139 0.955470 5 C px
141 -0.855291 5 C pz 177 -0.856328 6 Cl py
215 -0.855065 7 Cl pz 109 -0.812047 4 O s
Vector 61 Occ=0.000000D+00 E= 6.479341D-02
MO Center= 5.7D-01, -2.5D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.868539 5 C s 51 -5.645823 2 S s
139 -4.002902 5 C px 175 -2.797368 6 Cl s
52 -2.047043 2 S px 212 -1.629245 7 Cl s
249 1.312406 8 Cl s 14 1.269750 1 O s
80 1.095420 3 O s 268 1.057590 9 H s
Vector 62 Occ=0.000000D+00 E= 7.044767D-02
MO Center= -8.4D-01, -7.9D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950389 2 S s 138 -3.171414 5 C s
53 -2.019771 2 S py 249 2.009252 8 Cl s
268 -1.755502 9 H s 14 -1.139135 1 O s
80 -1.100125 3 O s 139 -0.945078 5 C px
110 0.735275 4 O px 267 0.677830 9 H s
Vector 63 Occ=0.000000D+00 E= 7.917995D-02
MO Center= -3.8D-01, 2.4D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.745134 5 C s 140 4.113174 5 C py
175 -4.047564 6 Cl s 212 -2.594770 7 Cl s
134 -1.690506 5 C s 51 -1.629620 2 S s
215 1.584422 7 Cl pz 178 -1.562238 6 Cl pz
54 -0.917239 2 S pz 52 -0.695687 2 S px
Vector 64 Occ=0.000000D+00 E= 8.303528D-02
MO Center= -9.6D-01, 2.0D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.721548 2 S s 53 -2.129706 2 S py
268 -1.959691 9 H s 54 1.943348 2 S pz
14 -1.506788 1 O s 50 -1.287754 2 S pz
139 1.138981 5 C px 140 1.094352 5 C py
138 -1.074139 5 C s 52 0.697193 2 S px
Vector 65 Occ=0.000000D+00 E= 9.250534D-02
MO Center= -2.2D-01, -4.3D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.112285 5 C s 51 -4.897418 2 S s
175 -2.422689 6 Cl s 52 -2.145831 2 S px
80 1.823424 3 O s 249 -1.667358 8 Cl s
141 -1.485111 5 C pz 267 -1.356474 9 H s
14 1.187119 1 O s 251 -1.136005 8 Cl py
Vector 66 Occ=0.000000D+00 E= 1.002254D-01
MO Center= 4.8D-01, -1.4D-01, 7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.773867 7 Cl s 141 2.623440 5 C pz
175 1.923731 6 Cl s 138 1.894331 5 C s
268 -1.462735 9 H s 53 -1.221694 2 S py
51 0.969717 2 S s 52 -0.843807 2 S px
109 -0.781046 4 O s 173 -0.545843 6 Cl py
Vector 67 Occ=0.000000D+00 E= 1.081557D-01
MO Center= 1.1D+00, 4.0D-01, 6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -10.244849 8 Cl s 139 9.844206 5 C px
138 9.714959 5 C s 51 6.750749 2 S s
175 -4.331332 6 Cl s 212 -2.975898 7 Cl s
140 2.731228 5 C py 250 2.209906 8 Cl px
52 2.110820 2 S px 251 -2.057882 8 Cl py
Vector 68 Occ=0.000000D+00 E= 1.085116D-01
MO Center= 2.8D-01, 6.6D-02, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -6.947893 7 Cl s 141 6.579006 5 C pz
138 6.445355 5 C s 175 2.860397 6 Cl s
54 -2.272158 2 S pz 252 -1.948309 8 Cl pz
215 1.937054 7 Cl pz 51 -1.652490 2 S s
249 -1.643349 8 Cl s 214 1.096243 7 Cl py
Vector 69 Occ=0.000000D+00 E= 1.128321D-01
MO Center= 1.2D+00, 3.1D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.474044 5 C s 175 -7.010928 6 Cl s
212 -7.002449 7 Cl s 140 3.938030 5 C py
215 2.699636 7 Cl pz 178 -2.160641 6 Cl pz
51 -2.034671 2 S s 177 1.641631 6 Cl py
139 -1.619971 5 C px 249 -1.439662 8 Cl s
Vector 70 Occ=0.000000D+00 E= 1.203151D-01
MO Center= 6.4D-01, -2.9D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.052074 5 C s 212 -9.444140 7 Cl s
249 -4.947106 8 Cl s 141 4.346199 5 C pz
139 3.329143 5 C px 140 2.837778 5 C py
51 2.636790 2 S s 175 -2.411371 6 Cl s
215 2.017803 7 Cl pz 252 -1.736050 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229245D-01
MO Center= 6.8D-01, 1.0D+00, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.851950 5 C pz 212 -3.752931 7 Cl s
175 2.361930 6 Cl s 214 2.295141 7 Cl py
138 2.146350 5 C s 177 -1.854183 6 Cl py
178 -1.193204 6 Cl pz 51 -0.957306 2 S s
176 0.875090 6 Cl px 213 -0.873391 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.283045D-01
MO Center= 9.1D-02, 7.3D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.716578 5 C s 175 -12.716046 6 Cl s
212 -6.600509 7 Cl s 140 6.228129 5 C py
51 2.948897 2 S s 139 -2.882996 5 C px
177 2.639703 6 Cl py 178 -2.461259 6 Cl pz
215 2.382832 7 Cl pz 141 -2.127256 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.370933D-01
MO Center= 5.0D-01, -1.2D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.526660 5 C s 249 -12.822502 8 Cl s
212 -6.883330 7 Cl s 175 -5.960094 6 Cl s
139 5.102081 5 C px 250 3.412530 8 Cl px
109 -2.501198 4 O s 176 -1.758228 6 Cl px
140 -1.679106 5 C py 177 1.685364 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.473649D-01
MO Center= 7.7D-01, 2.1D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.715426 5 C s 139 3.440375 5 C px
51 -3.149246 2 S s 141 -2.594567 5 C pz
140 -2.473743 5 C py 249 -2.458440 8 Cl s
175 -1.935532 6 Cl s 233 -1.640265 8 Cl s
14 1.502652 1 O s 213 -1.414806 7 Cl px
Vector 75 Occ=0.000000D+00 E= 1.530135D-01
MO Center= 6.9D-02, -8.0D-02, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -12.778283 8 Cl s 138 12.049589 5 C s
139 4.497940 5 C px 250 3.648031 8 Cl px
140 -3.516084 5 C py 141 -2.728263 5 C pz
175 2.145925 6 Cl s 51 -2.051311 2 S s
14 1.790469 1 O s 178 1.724416 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.761306D-01
MO Center= -3.9D-01, 3.0D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.507028 7 Cl s 249 -7.572900 8 Cl s
141 -7.249978 5 C pz 175 -4.368987 6 Cl s
215 -4.103577 7 Cl pz 140 -3.886716 5 C py
51 -3.800451 2 S s 139 3.499223 5 C px
196 -2.642521 7 Cl s 250 2.051183 8 Cl px
Vector 77 Occ=0.000000D+00 E= 1.827781D-01
MO Center= -1.2D+00, -1.1D+00, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.636915 5 C s 249 -13.790718 8 Cl s
139 6.540881 5 C px 51 -4.463007 2 S s
212 -3.904996 7 Cl s 35 -3.292647 2 S s
175 -3.296872 6 Cl s 250 3.284954 8 Cl px
14 2.454829 1 O s 251 -2.023480 8 Cl py
Vector 78 Occ=0.000000D+00 E= 1.934001D-01
MO Center= -8.8D-01, -8.6D-03, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.635710 5 C s 175 -12.832705 6 Cl s
140 6.597486 5 C py 212 -4.659419 7 Cl s
35 -3.405568 2 S s 80 2.760529 3 O s
178 -2.618137 6 Cl pz 14 2.430084 1 O s
177 2.235222 6 Cl py 51 -2.191654 2 S s
Vector 79 Occ=0.000000D+00 E= 2.004281D-01
MO Center= -1.8D-01, 2.6D-02, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 41.622425 5 C s 175 -20.718373 6 Cl s
212 -15.547757 7 Cl s 139 -14.853397 5 C px
140 9.369283 5 C py 51 -7.335981 2 S s
109 -7.260355 4 O s 249 5.780052 8 Cl s
178 -4.288233 6 Cl pz 177 3.759739 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.219673D-01
MO Center= -1.4D+00, -7.5D-01, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.699562 5 C s 212 -6.949327 7 Cl s
140 5.617930 5 C py 175 -4.335496 6 Cl s
51 -3.128039 2 S s 35 2.652991 2 S s
249 2.212971 8 Cl s 52 -2.120171 2 S px
139 -1.901573 5 C px 80 -1.890383 3 O s
Vector 81 Occ=0.000000D+00 E= 2.314237D-01
MO Center= -1.4D+00, -9.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.026093 5 C s 212 -12.079044 7 Cl s
175 -8.598805 6 Cl s 140 5.233140 5 C py
139 -4.839077 5 C px 134 -4.504605 5 C s
141 3.071767 5 C pz 249 2.935479 8 Cl s
51 -2.862048 2 S s 215 2.704115 7 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.325436D-01
MO Center= -1.1D+00, -3.0D-02, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 40.136414 5 C s 175 -14.058033 6 Cl s
212 -13.415118 7 Cl s 249 -11.118992 8 Cl s
140 7.147579 5 C py 139 3.329602 5 C px
215 3.320244 7 Cl pz 35 3.265616 2 S s
109 -2.970232 4 O s 178 -2.931900 6 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.414778D-01
MO Center= -1.9D+00, -9.7D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -9.179437 8 Cl s 139 8.772633 5 C px
51 5.002587 2 S s 109 4.073063 4 O s
138 -3.717992 5 C s 140 -3.716121 5 C py
175 3.367191 6 Cl s 212 3.158329 7 Cl s
80 3.103847 3 O s 134 -3.092183 5 C s
Vector 84 Occ=0.000000D+00 E= 2.568707D-01
MO Center= -2.2D+00, -1.2D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.511622 5 C s 249 -7.587998 8 Cl s
212 -7.457382 7 Cl s 175 -5.116711 6 Cl s
51 -5.068482 2 S s 110 -4.171950 4 O px
48 -3.933900 2 S px 139 2.651119 5 C px
80 -2.134503 3 O s 109 1.946872 4 O s
Vector 85 Occ=0.000000D+00 E= 2.667759D-01
MO Center= -1.4D+00, -8.5D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.358097 8 Cl s 139 -10.565109 5 C px
51 -7.774099 2 S s 138 6.761973 5 C s
175 -6.642466 6 Cl s 140 5.989152 5 C py
212 -5.833537 7 Cl s 48 -3.610464 2 S px
109 3.523139 4 O s 267 2.887857 9 H s
Vector 86 Occ=0.000000D+00 E= 2.786044D-01
MO Center= -1.0D+00, -3.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.912956 7 Cl s 138 -5.219929 5 C s
140 -4.095556 5 C py 80 4.069505 3 O s
175 3.158045 6 Cl s 49 2.786405 2 S py
141 -2.774284 5 C pz 139 2.675725 5 C px
134 2.242775 5 C s 54 2.098624 2 S pz
Vector 87 Occ=0.000000D+00 E= 2.872656D-01
MO Center= -1.3D+00, -9.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.526927 5 C s 249 -13.912135 8 Cl s
51 -13.392125 2 S s 175 -8.364669 6 Cl s
141 -4.346470 5 C pz 80 4.151698 3 O s
250 4.016254 8 Cl px 109 -3.903885 4 O s
14 3.862521 1 O s 53 3.776932 2 S py
Vector 88 Occ=0.000000D+00 E= 2.924297D-01
MO Center= -5.0D-01, -1.0D+00, -7.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.588421 5 C s 212 -8.421912 7 Cl s
141 7.832731 5 C pz 175 5.683645 6 Cl s
14 5.511624 1 O s 249 -5.061701 8 Cl s
51 -3.829281 2 S s 140 -3.195873 5 C py
50 3.083894 2 S pz 80 -2.679923 3 O s
Vector 89 Occ=0.000000D+00 E= 3.047757D-01
MO Center= -5.9D-01, -3.0D-01, -7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.042584 5 C s 212 -5.495215 7 Cl s
175 -5.304230 6 Cl s 109 -3.970926 4 O s
80 -3.516222 3 O s 51 3.033777 2 S s
110 -2.679184 4 O px 49 -2.599190 2 S py
50 2.587339 2 S pz 14 -1.873324 1 O s
Vector 90 Occ=0.000000D+00 E= 3.120744D-01
MO Center= -1.3D+00, -8.6D-01, -7.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.624943 5 C s 249 -10.107747 8 Cl s
212 -5.160452 7 Cl s 109 -4.696598 4 O s
175 -3.993574 6 Cl s 267 2.896084 9 H s
139 2.747518 5 C px 250 2.486733 8 Cl px
49 2.014208 2 S py 140 -1.997809 5 C py
Vector 91 Occ=0.000000D+00 E= 3.252063D-01
MO Center= -7.7D-02, 1.1D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.347583 5 C s 175 -13.937161 6 Cl s
212 -9.386514 7 Cl s 14 -5.054990 1 O s
50 -4.130507 2 S pz 140 4.142492 5 C py
139 -4.107558 5 C px 51 -3.496306 2 S s
110 -3.320743 4 O px 267 3.305600 9 H s
Vector 92 Occ=0.000000D+00 E= 3.354761D-01
MO Center= -1.1D+00, -3.3D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.296395 5 C s 80 -9.124163 3 O s
14 8.066417 1 O s 249 -4.294158 8 Cl s
50 4.241031 2 S pz 175 -4.001196 6 Cl s
212 -3.329953 7 Cl s 109 -2.967356 4 O s
141 -2.363329 5 C pz 83 2.291238 3 O pz
Vector 93 Occ=0.000000D+00 E= 3.387755D-01
MO Center= 5.6D-01, 9.2D-02, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.433206 3 O s 51 -5.446949 2 S s
140 -4.411154 5 C py 139 4.164246 5 C px
175 2.765987 6 Cl s 249 -2.573856 8 Cl s
49 2.456858 2 S py 233 -2.458753 8 Cl s
14 2.160383 1 O s 212 2.112312 7 Cl s
Vector 94 Occ=0.000000D+00 E= 3.504357D-01
MO Center= -9.3D-02, 4.6D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.821982 5 C s 175 -8.632756 6 Cl s
14 -3.859158 1 O s 50 -3.867379 2 S pz
80 -3.020713 3 O s 267 3.015239 9 H s
212 -2.826386 7 Cl s 178 -2.772993 6 Cl pz
139 -2.612753 5 C px 140 2.527930 5 C py
Vector 95 Occ=0.000000D+00 E= 3.573808D-01
MO Center= -1.6D-02, 3.0D-01, 5.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.125558 5 C s 212 -16.600596 7 Cl s
175 -13.499289 6 Cl s 139 -9.788278 5 C px
109 -8.813916 4 O s 140 8.749214 5 C py
141 5.082108 5 C pz 14 -4.413748 1 O s
249 4.278560 8 Cl s 134 -4.010146 5 C s
Vector 96 Occ=0.000000D+00 E= 3.776856D-01
MO Center= 3.6D-01, -5.3D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.363621 5 C s 51 -6.467234 2 S s
249 -5.399179 8 Cl s 80 4.761597 3 O s
14 3.882690 1 O s 109 -3.278016 4 O s
134 3.242325 5 C s 139 2.650389 5 C px
141 -2.371595 5 C pz 233 2.211947 8 Cl s
Vector 97 Occ=0.000000D+00 E= 3.866598D-01
MO Center= -2.6D-01, 4.0D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.843768 5 C s 134 9.395224 5 C s
212 -7.758099 7 Cl s 109 -3.965268 4 O s
249 -3.485720 8 Cl s 141 3.157030 5 C pz
159 -2.697902 6 Cl s 130 -2.660816 5 C s
80 -2.647499 3 O s 175 -2.463079 6 Cl s
Vector 98 Occ=0.000000D+00 E= 3.959598D-01
MO Center= 1.2D-02, 4.5D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.342108 5 C s 175 -14.921448 6 Cl s
109 -9.720147 4 O s 134 8.542254 5 C s
212 -8.412055 7 Cl s 139 -7.490686 5 C px
140 5.288088 5 C py 196 -3.236649 7 Cl s
80 2.872710 3 O s 233 -2.729611 8 Cl s
Vector 99 Occ=0.000000D+00 E= 3.998333D-01
MO Center= -1.9D-01, 2.4D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.065161 5 C s 212 -8.214150 7 Cl s
14 -5.115193 1 O s 141 4.497433 5 C pz
139 -4.046707 5 C px 175 -3.914510 6 Cl s
50 -2.631634 2 S pz 109 -2.066974 4 O s
140 1.845874 5 C py 159 -1.776389 6 Cl s
Vector 100 Occ=0.000000D+00 E= 4.081770D-01
MO Center= 7.5D-02, 3.7D-01, 6.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.679585 5 C s 212 -5.915880 7 Cl s
175 -5.105273 6 Cl s 139 -3.840912 5 C px
80 -2.684846 3 O s 109 -2.500846 4 O s
140 1.847853 5 C py 211 1.818828 7 Cl pz
49 -1.283216 2 S py 14 1.135557 1 O s
Vector 101 Occ=0.000000D+00 E= 4.250657D-01
MO Center= 1.8D+00, -1.3D-02, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.793942 7 Cl s 248 1.679444 8 Cl pz
137 -1.524030 5 C pz 212 -1.520448 7 Cl s
138 1.406968 5 C s 80 -1.368114 3 O s
252 -1.014897 8 Cl pz 233 0.941973 8 Cl s
112 0.928591 4 O pz 14 0.891809 1 O s
Vector 102 Occ=0.000000D+00 E= 4.276774D-01
MO Center= 1.8D+00, 1.2D-01, -3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.577186 5 C s 249 -3.245071 8 Cl s
14 2.204002 1 O s 159 -2.199437 6 Cl s
139 1.930744 5 C px 51 -1.833748 2 S s
247 -1.625036 8 Cl py 109 -1.588189 4 O s
233 -1.467614 8 Cl s 105 1.350191 4 O s
Vector 103 Occ=0.000000D+00 E= 4.349982D-01
MO Center= 1.1D+00, 3.1D-01, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.661933 5 C s 134 4.499689 5 C s
249 -4.377916 8 Cl s 139 2.947551 5 C px
212 -1.543473 7 Cl s 267 1.350230 9 H s
130 -1.333459 5 C s 35 -1.081807 2 S s
172 -1.085055 6 Cl px 110 -0.972173 4 O px
Vector 104 Occ=0.000000D+00 E= 4.361180D-01
MO Center= 1.2D+00, 4.9D-01, 4.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.334032 5 C s 209 -1.294329 7 Cl px
213 1.228455 7 Cl px 80 -1.178086 3 O s
252 -1.165948 8 Cl pz 249 -0.995723 8 Cl s
139 0.901506 5 C px 246 0.805057 8 Cl px
176 -0.776937 6 Cl px 248 0.770868 8 Cl pz
Vector 105 Occ=0.000000D+00 E= 4.381435D-01
MO Center= 5.8D-01, 5.9D-01, -5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.553980 8 Cl s 110 1.778506 4 O px
51 1.717571 2 S s 249 -1.429425 8 Cl s
135 -1.219286 5 C px 174 -1.189073 6 Cl pz
136 1.174804 5 C py 139 1.171031 5 C px
246 -1.153855 8 Cl px 35 1.115554 2 S s
Vector 106 Occ=0.000000D+00 E= 4.458721D-01
MO Center= 6.4D-01, 1.2D+00, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.683715 7 Cl s 210 -1.365525 7 Cl py
175 -1.163311 6 Cl s 173 1.135281 6 Cl py
137 -0.982079 5 C pz 249 -0.863452 8 Cl s
214 0.803332 7 Cl py 109 -0.787019 4 O s
134 0.695807 5 C s 215 -0.694408 7 Cl pz
Vector 107 Occ=0.000000D+00 E= 4.579503D-01
MO Center= 1.7D-01, 3.4D-01, -4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 10.191387 8 Cl s 139 -7.567040 5 C px
138 -6.433585 5 C s 14 -6.393445 1 O s
35 4.990310 2 S s 134 -4.681573 5 C s
80 -4.082748 3 O s 49 -3.545207 2 S py
48 -2.498840 2 S px 109 2.495328 4 O s
Vector 108 Occ=0.000000D+00 E= 4.696985D-01
MO Center= 6.7D-01, 3.3D-01, 3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.309475 8 Cl s 139 -5.445118 5 C px
80 -4.707285 3 O s 138 -3.700659 5 C s
134 -2.734431 5 C s 267 2.518556 9 H s
212 -1.981653 7 Cl s 49 -1.759462 2 S py
83 1.459592 3 O pz 196 1.344428 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.773035D-01
MO Center= 1.0D+00, 7.5D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 4.616074 6 Cl s 35 3.545338 2 S s
249 -3.427426 8 Cl s 212 2.729958 7 Cl s
159 -2.674666 6 Cl s 80 -2.609645 3 O s
196 -2.151735 7 Cl s 51 -2.101808 2 S s
140 -1.950242 5 C py 233 1.719011 8 Cl s
Vector 110 Occ=0.000000D+00 E= 4.862631D-01
MO Center= 9.9D-02, -2.1D-01, 4.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.744093 5 C s 175 -6.067999 6 Cl s
14 -5.246948 1 O s 249 4.468413 8 Cl s
139 -4.253028 5 C px 140 4.143579 5 C py
35 3.252628 2 S s 212 -2.682156 7 Cl s
50 -2.587164 2 S pz 267 -2.262276 9 H s
Vector 111 Occ=0.000000D+00 E= 4.900723D-01
MO Center= 6.9D-01, 2.1D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.126560 5 C s 212 -11.112639 7 Cl s
175 -6.963656 6 Cl s 140 6.861407 5 C py
80 -5.790953 3 O s 249 4.171470 8 Cl s
134 -3.530431 5 C s 233 -3.485837 8 Cl s
141 3.022592 5 C pz 159 -2.809501 6 Cl s
Vector 112 Occ=0.000000D+00 E= 4.979238D-01
MO Center= 5.3D-01, -5.6D-03, -3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.443344 6 Cl s 14 2.984781 1 O s
50 2.801866 2 S pz 35 2.735065 2 S s
80 -2.666724 3 O s 109 -2.375382 4 O s
212 -2.022498 7 Cl s 267 -1.780882 9 H s
159 -1.614115 6 Cl s 82 -1.399391 3 O py
Vector 113 Occ=0.000000D+00 E= 5.202486D-01
MO Center= -6.0D-01, -2.5D-01, 3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.122600 5 C s 51 -10.941920 2 S s
212 -8.995131 7 Cl s 175 -7.616009 6 Cl s
139 -7.036689 5 C px 35 -6.281194 2 S s
159 -4.859262 6 Cl s 140 4.639860 5 C py
267 3.801467 9 H s 196 -3.712669 7 Cl s
center of mass
--------------
x = -0.06410923 y = 0.02202058 z = -0.07169554
moments of inertia (a.u.)
------------------
1385.162047130423 -436.503155480080 27.340350359823
-436.503155480080 2582.254259641440 50.752611937856
27.340350359823 50.752611937856 2535.503414617329
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.473822 5.609119 5.609119 -11.692061
1 0 1 0 -0.371065 0.667354 0.667354 -1.705772
1 0 0 1 0.481036 3.259264 3.259264 -6.037492
2 2 0 0 -53.493198 -492.292272 -492.292272 931.091347
2 1 1 0 0.729445 -113.007230 -113.007230 226.743904
2 1 0 1 -2.675117 6.891397 6.891397 -16.457910
2 0 2 0 -50.872107 -194.378850 -194.378850 337.885593
2 0 1 1 -2.432776 13.360158 13.360158 -29.153092
2 0 0 2 -56.654883 -204.710326 -204.710326 352.765768
Line search:
step= 1.00 grad=-6.2D-05 hess= 1.1D-05 energy= -2043.316219 mode=downhill
new step= 2.86 predicted energy= -2043.316256
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.48663559 -1.14262881 -1.20430247
2 S 16.0000 -1.92983379 -0.39496119 -0.10024213
3 O 8.0000 -2.14442235 -1.24761278 1.26096185
4 O 8.0000 -0.17552926 -0.80698514 -0.26280113
5 C 6.0000 0.73393821 0.16077826 -0.08981385
6 Cl 17.0000 0.46805883 1.55927486 -1.23575112
7 Cl 17.0000 0.71144331 0.83815047 1.60486185
8 Cl 17.0000 2.34477372 -0.56219731 -0.41117441
9 H 1.0000 -2.08082714 -2.19814366 1.07519417
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.9384177820
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-13.4067494262 -3.6505552467 -6.4851230259
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 289.1
Time prior to 1st pass: 289.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3002147366 -2.83D+03 2.12D-03 7.88D-02 290.1
d= 0,ls=0.0,diis 2 -2043.3158631390 -1.56D-02 3.77D-04 2.87D-03 291.1
d= 0,ls=0.0,diis 3 -2043.3153993141 4.64D-04 2.23D-04 8.84D-03 292.2
d= 0,ls=0.0,diis 4 -2043.3161917864 -7.92D-04 5.66D-05 3.51D-04 293.2
d= 0,ls=0.0,diis 5 -2043.3162161709 -2.44D-05 2.36D-05 8.40D-05 294.2
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3162233217 -7.15D-06 9.05D-06 5.59D-06 295.2
d= 0,ls=0.0,diis 7 -2043.3162237639 -4.42D-07 8.68D-06 1.38D-06 296.3
Total DFT energy = -2043.316223763909
One electron energy = -4377.776833406568
Coulomb energy = 1693.539240888958
Exchange-Corr. energy = -142.017049028274
Nuclear repulsion energy = 782.938417781974
Numeric. integr. density = 97.999998846785
Total iterative time = 7.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.094403D+00
MO Center= -1.9D+00, -3.9D-01, -9.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.678804 2 S py 37 0.363586 2 S py
41 0.196794 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173922D+00
MO Center= -1.7D+00, -9.3D-01, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331162 2 S s 72 0.295224 3 O s
6 0.262025 1 O s 101 0.223159 4 O s
33 -0.183846 2 S s 76 0.181062 3 O s
10 0.166817 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113687D+00
MO Center= -4.5D-01, -6.5D-01, -2.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425104 4 O s 105 0.275222 4 O s
130 0.228457 5 C s 72 -0.220206 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079221D+00
MO Center= -2.2D+00, -1.1D+00, -3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.386618 1 O s 72 -0.375925 3 O s
76 -0.227318 3 O s 10 0.217251 1 O s
Vector 28 Occ=2.000000D+00 E=-9.178757D-01
MO Center= 9.5D-01, 2.9D-01, -7.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.350730 8 Cl s 158 0.306025 6 Cl s
195 0.307151 7 Cl s 130 0.267259 5 C s
101 -0.201808 4 O s 231 -0.198485 8 Cl s
157 -0.171810 6 Cl s 194 -0.171793 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.528186D-01
MO Center= 1.4D+00, 1.7D-01, -2.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.548567 8 Cl s 158 -0.337253 6 Cl s
231 -0.301791 8 Cl s 195 -0.290516 7 Cl s
233 0.192902 8 Cl s 157 0.187494 6 Cl s
230 -0.166634 8 Cl s 194 0.161443 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.469899D-01
MO Center= 6.1D-01, 1.0D+00, 2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.514907 7 Cl s 158 0.486202 6 Cl s
194 0.286517 7 Cl s 157 -0.270799 6 Cl s
196 -0.199108 7 Cl s 159 0.189758 6 Cl s
193 0.158378 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.526086D-01
MO Center= -1.4D+00, -8.1D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.487428 2 S s 33 -0.235439 2 S s
6 -0.223018 1 O s 10 -0.173108 1 O s
232 0.167389 8 Cl s 35 0.157011 2 S s
74 0.154315 3 O py
Vector 32 Occ=2.000000D+00 E=-6.590791D-01
MO Center= -5.4D-01, -5.5D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.317818 5 C s 232 -0.197919 8 Cl s
74 0.167588 3 O py 102 0.167352 4 O px
195 -0.158932 7 Cl s 45 -0.152410 2 S px
Vector 33 Occ=2.000000D+00 E=-5.855490D-01
MO Center= -4.7D-01, -7.6D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.309005 5 C s 130 -0.278911 5 C s
158 0.195190 6 Cl s 34 -0.170249 2 S s
74 0.167981 3 O py 195 0.155447 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.483930D-01
MO Center= -1.2D+00, -5.2D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.233348 1 O s 138 -0.231462 5 C s
34 -0.213759 2 S s 6 0.172608 1 O s
35 -0.154559 2 S s 8 -0.151540 1 O py
Vector 35 Occ=2.000000D+00 E=-5.363615D-01
MO Center= -6.7D-01, -6.8D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.196078 2 S py 138 -0.186717 5 C s
10 0.167505 1 O s 243 0.160172 8 Cl px
103 0.152051 4 O py 233 0.152096 8 Cl s
131 -0.150787 5 C px
Vector 36 Occ=2.000000D+00 E=-5.185980D-01
MO Center= 3.0D-01, 1.5D-01, 7.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.222734 5 C pz 104 0.199874 4 O pz
108 0.174970 4 O pz 170 0.175538 6 Cl py
208 -0.156288 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.020202D-01
MO Center= -7.2D-01, -5.6D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.207779 3 O pz 46 0.188685 2 S py
79 0.160922 3 O pz 243 -0.157565 8 Cl px
76 0.154448 3 O s 131 0.153349 5 C px
Vector 38 Occ=2.000000D+00 E=-4.585637D-01
MO Center= -7.8D-01, -5.4D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.282921 5 C s 73 0.194326 3 O px
105 -0.188512 4 O s 77 0.173566 3 O px
45 0.169271 2 S px 243 -0.164759 8 Cl px
208 0.161215 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.400825D-01
MO Center= -2.1D+00, -8.3D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.266268 1 O px 11 0.224408 1 O px
46 -0.212023 2 S py 3 0.180306 1 O px
Vector 40 Occ=2.000000D+00 E=-4.155196D-01
MO Center= -1.1D+00, -6.7D-01, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.269865 3 O px 77 0.251795 3 O px
138 0.191852 5 C s 69 0.185662 3 O px
Vector 41 Occ=2.000000D+00 E=-3.925796D-01
MO Center= -5.4D-01, -4.4D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.251400 5 C s 244 -0.183276 8 Cl py
9 -0.168866 1 O pz 104 -0.163679 4 O pz
108 -0.157501 4 O pz 13 -0.155161 1 O pz
169 -0.154587 6 Cl px
Vector 42 Occ=2.000000D+00 E=-3.719306D-01
MO Center= 5.8D-01, -9.9D-02, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.322114 7 Cl px 197 -0.202428 7 Cl px
245 0.203077 8 Cl pz 243 0.201366 8 Cl px
209 0.198571 7 Cl px 203 0.152549 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.670652D-01
MO Center= -3.4D-01, -2.0D-01, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.281918 6 Cl px 245 -0.191633 8 Cl pz
172 0.180958 6 Cl px 160 -0.176451 6 Cl px
9 -0.160519 1 O pz 244 0.154663 8 Cl py
Vector 44 Occ=2.000000D+00 E=-3.611841D-01
MO Center= 5.1D-01, 9.5D-01, 9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.356770 7 Cl py 170 0.309947 6 Cl py
198 -0.222234 7 Cl py 210 0.215995 7 Cl py
161 -0.193454 6 Cl py 171 0.193606 6 Cl pz
173 0.183927 6 Cl py 204 0.167471 7 Cl py
138 -0.152922 5 C s
Vector 45 Occ=2.000000D+00 E=-3.482322D-01
MO Center= 3.5D-01, -4.9D-02, -9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.247339 7 Cl pz 245 0.245657 8 Cl pz
104 0.232315 4 O pz 108 0.229877 4 O pz
171 0.225016 6 Cl pz 248 0.165033 8 Cl pz
100 0.160418 4 O pz 199 -0.158393 7 Cl pz
236 -0.152113 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.329716D-01
MO Center= -8.2D-02, 2.2D-01, -3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.318283 6 Cl px 244 -0.241419 8 Cl py
206 0.220927 7 Cl px 172 0.215698 6 Cl px
160 -0.196424 6 Cl px 35 0.188127 2 S s
8 -0.179039 1 O py 12 -0.176852 1 O py
34 0.164465 2 S s 247 -0.158521 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.291977D-01
MO Center= 6.0D-01, -4.1D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.335513 8 Cl py 247 0.223531 8 Cl py
243 0.216040 8 Cl px 235 -0.205961 8 Cl py
35 0.192760 2 S s 206 -0.167329 7 Cl px
241 0.156697 8 Cl py 106 0.153386 4 O px
Vector 48 Occ=2.000000D+00 E=-3.252236D-01
MO Center= 5.8D-01, 5.5D-01, 8.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.278181 7 Cl px 169 -0.241603 6 Cl px
245 -0.216306 8 Cl pz 207 0.208914 7 Cl py
209 0.193287 7 Cl px 197 -0.171093 7 Cl px
108 0.169113 4 O pz 172 -0.169119 6 Cl px
170 -0.167835 6 Cl py 104 0.160283 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.176619D-01
MO Center= 1.0D+00, 7.2D-01, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.303967 8 Cl pz 207 -0.294222 7 Cl py
171 0.277028 6 Cl pz 248 -0.209475 8 Cl pz
210 -0.201309 7 Cl py 170 0.192993 6 Cl py
174 0.192826 6 Cl pz 206 0.185350 7 Cl px
236 0.185081 8 Cl pz 198 0.179884 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.570348D-02
MO Center= -1.4D+00, -2.4D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.289285 5 C s 48 -0.759195 2 S px
175 -0.609885 6 Cl s 212 -0.594574 7 Cl s
45 -0.509632 2 S px 80 -0.393416 3 O s
109 0.355377 4 O s 140 0.340705 5 C py
42 -0.247189 2 S px 110 -0.230784 4 O px
Vector 51 Occ=0.000000D+00 E=-6.799581D-02
MO Center= 1.1D+00, 3.8D-01, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.981486 5 C s 249 -1.511210 8 Cl s
175 -1.351225 6 Cl s 212 -1.303218 7 Cl s
134 0.739802 5 C s 139 0.601458 5 C px
140 0.490061 5 C py 130 0.477949 5 C s
215 0.451850 7 Cl pz 250 0.433606 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.094705D-02
MO Center= -1.4D+00, -7.8D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.886630 7 Cl s 50 0.793294 2 S pz
80 -0.740887 3 O s 14 0.683658 1 O s
268 0.653796 9 H s 51 -0.629589 2 S s
141 -0.561695 5 C pz 267 0.429113 9 H s
138 -0.371210 5 C s 47 0.351937 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.754669D-02
MO Center= -1.9D-01, -6.1D-02, -2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.552291 6 Cl s 249 -1.428387 8 Cl s
139 1.028010 5 C px 140 -0.925345 5 C py
138 -0.749979 5 C s 109 0.533504 4 O s
268 0.518972 9 H s 177 -0.497786 6 Cl py
250 0.482073 8 Cl px 212 0.471994 7 Cl s
Vector 54 Occ=0.000000D+00 E=-1.476064D-02
MO Center= -2.5D-01, -1.0D+00, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.308911 5 C s 212 -1.297045 7 Cl s
249 1.147208 8 Cl s 268 0.898404 9 H s
139 -0.831257 5 C px 109 -0.630559 4 O s
175 -0.607845 6 Cl s 215 0.593883 7 Cl pz
140 0.556082 5 C py 141 0.538687 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.728894D-03
MO Center= -9.7D-01, 1.4D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.176232 7 Cl s 14 -0.895204 1 O s
50 -0.868420 2 S pz 249 -0.867041 8 Cl s
141 -0.857573 5 C pz 175 -0.709914 6 Cl s
80 0.664228 3 O s 268 0.640116 9 H s
138 0.624608 5 C s 139 0.551193 5 C px
Vector 56 Occ=0.000000D+00 E= 1.552504D-02
MO Center= 2.3D-01, 8.6D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.193536 8 Cl s 139 -2.401712 5 C px
51 -1.966167 2 S s 140 1.561510 5 C py
138 -1.452965 5 C s 250 -1.190098 8 Cl px
175 -1.070870 6 Cl s 134 0.982823 5 C s
212 -0.754892 7 Cl s 53 -0.703706 2 S py
Vector 57 Occ=0.000000D+00 E= 2.895753D-02
MO Center= -1.4D+00, -5.7D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.313992 5 C s 139 -2.058029 5 C px
175 -1.878950 6 Cl s 249 1.862416 8 Cl s
52 -1.490436 2 S px 35 1.422313 2 S s
212 -0.955804 7 Cl s 140 0.941864 5 C py
109 -0.895793 4 O s 49 -0.878493 2 S py
Vector 58 Occ=0.000000D+00 E= 3.290091D-02
MO Center= -5.3D-01, -3.4D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.402086 2 S s 268 -0.821616 9 H s
14 -0.784088 1 O s 35 0.733599 2 S s
140 -0.597432 5 C py 52 0.510874 2 S px
53 -0.500121 2 S py 48 -0.485483 2 S px
49 -0.484884 2 S py 134 -0.463201 5 C s
Vector 59 Occ=0.000000D+00 E= 4.786745D-02
MO Center= 6.8D-01, 2.7D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.300244 7 Cl s 138 2.204963 5 C s
215 1.519194 7 Cl pz 175 1.093976 6 Cl s
51 -0.954217 2 S s 141 0.846801 5 C pz
178 0.826065 6 Cl pz 139 -0.691115 5 C px
54 0.680684 2 S pz 80 0.653614 3 O s
Vector 60 Occ=0.000000D+00 E= 5.646713D-02
MO Center= -5.1D-02, 4.7D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.745711 7 Cl s 249 -1.617424 8 Cl s
52 -1.275299 2 S px 175 1.269265 6 Cl s
139 1.096620 5 C px 138 -1.082473 5 C s
177 -1.042476 6 Cl py 250 1.015930 8 Cl px
48 0.988741 2 S px 51 0.939290 2 S s
Vector 61 Occ=0.000000D+00 E= 6.480160D-02
MO Center= 5.7D-01, -1.4D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.136104 5 C s 51 -5.330721 2 S s
139 -4.135932 5 C px 175 -3.206190 6 Cl s
52 -2.041147 2 S px 212 -1.722050 7 Cl s
249 1.490953 8 Cl s 80 1.155350 3 O s
140 1.066629 5 C py 177 1.023512 6 Cl py
Vector 62 Occ=0.000000D+00 E= 7.031938D-02
MO Center= -7.3D-01, -7.2D-01, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -4.952105 5 C s 51 4.522065 2 S s
53 -2.032090 2 S py 268 -1.891048 9 H s
249 1.861025 8 Cl s 14 -1.199161 1 O s
80 -1.123800 3 O s 212 1.011726 7 Cl s
175 0.900404 6 Cl s 214 0.759210 7 Cl py
Vector 63 Occ=0.000000D+00 E= 7.838248D-02
MO Center= -5.8D-01, 1.2D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.660540 5 C s 175 -3.930239 6 Cl s
140 3.676143 5 C py 51 -2.153231 2 S s
212 -1.887932 7 Cl s 54 -1.567730 2 S pz
134 -1.377857 5 C s 215 1.312608 7 Cl pz
178 -1.194430 6 Cl pz 50 0.965343 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.449208D-02
MO Center= -7.8D-01, 2.6D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.724699 2 S s 140 2.460089 5 C py
175 -2.306711 6 Cl s 53 -1.965859 2 S py
138 1.763501 5 C s 54 1.666074 2 S pz
268 -1.489698 9 H s 14 -1.258512 1 O s
139 1.187908 5 C px 134 -1.119883 5 C s
Vector 65 Occ=0.000000D+00 E= 9.227814D-02
MO Center= -1.7D-01, -4.9D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.191378 5 C s 51 -5.245654 2 S s
175 -2.805624 6 Cl s 52 -2.079209 2 S px
80 2.011026 3 O s 141 -1.742015 5 C pz
249 -1.640701 8 Cl s 268 1.413429 9 H s
267 -1.364372 9 H s 177 1.251530 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004726D-01
MO Center= 4.1D-01, -1.5D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -3.216521 7 Cl s 141 2.972618 5 C pz
139 -2.259656 5 C px 249 2.100156 8 Cl s
138 2.051346 5 C s 268 -1.517542 9 H s
175 1.503738 6 Cl s 53 -1.292248 2 S py
109 -1.156225 4 O s 52 -1.014786 2 S px
Vector 67 Occ=0.000000D+00 E= 1.074909D-01
MO Center= 4.0D-01, 2.1D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.853520 5 C s 212 -7.959991 7 Cl s
249 -5.685051 8 Cl s 141 5.351767 5 C pz
139 4.654317 5 C px 215 2.038830 7 Cl pz
54 -1.899291 2 S pz 51 1.779695 2 S s
252 -1.685599 8 Cl pz 213 -1.494086 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.080366D-01
MO Center= 9.8D-01, 2.9D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 8.067699 5 C px 249 -7.551437 8 Cl s
51 7.016670 2 S s 175 -4.461936 6 Cl s
138 3.957889 5 C s 141 -3.929468 5 C pz
140 2.592270 5 C py 52 2.261774 2 S px
251 -1.735734 8 Cl py 250 1.576576 8 Cl px
Vector 69 Occ=0.000000D+00 E= 1.129511D-01
MO Center= 1.3D+00, 3.9D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.449951 5 C s 212 -7.685902 7 Cl s
175 -6.934623 6 Cl s 140 3.778463 5 C py
215 2.851784 7 Cl pz 178 -2.130101 6 Cl pz
249 -2.077218 8 Cl s 51 -1.808569 2 S s
177 1.711179 6 Cl py 250 1.502985 8 Cl px
Vector 70 Occ=0.000000D+00 E= 1.192410D-01
MO Center= 4.9D-01, 1.0D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.420016 5 C s 212 -9.573595 7 Cl s
249 -6.349701 8 Cl s 141 4.629578 5 C pz
139 4.179824 5 C px 175 -2.395606 6 Cl s
51 2.310561 2 S s 140 2.203101 5 C py
215 2.001109 7 Cl pz 214 1.674849 7 Cl py
Vector 71 Occ=0.000000D+00 E= 1.230529D-01
MO Center= 6.7D-01, 7.8D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 2.828598 6 Cl s 141 2.756430 5 C pz
214 2.010065 7 Cl py 51 -1.891808 2 S s
212 -1.744948 7 Cl s 177 -1.726906 6 Cl py
140 -1.543818 5 C py 213 -1.117946 7 Cl px
176 1.069239 6 Cl px 252 1.056123 8 Cl pz
Vector 72 Occ=0.000000D+00 E= 1.285939D-01
MO Center= 1.8D-01, 8.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.191297 5 C s 175 -12.837459 6 Cl s
212 -6.837265 7 Cl s 140 6.483410 5 C py
139 -3.169561 5 C px 51 2.985699 2 S s
177 2.798180 6 Cl py 215 2.460990 7 Cl pz
178 -2.196716 6 Cl pz 14 -2.034297 1 O s
Vector 73 Occ=0.000000D+00 E= 1.396129D-01
MO Center= 4.3D-01, -6.2D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.932846 5 C s 249 -13.400880 8 Cl s
212 -7.131282 7 Cl s 175 -6.200526 6 Cl s
139 5.794337 5 C px 250 3.372032 8 Cl px
109 -2.608640 4 O s 140 -2.315156 5 C py
177 1.962132 6 Cl py 176 -1.794197 6 Cl px
Vector 74 Occ=0.000000D+00 E= 1.491357D-01
MO Center= 6.2D-01, -2.6D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 11.405945 8 Cl s 138 -9.286446 5 C s
250 -3.634432 8 Cl px 139 -2.869821 5 C px
233 -2.360348 8 Cl s 140 2.051590 5 C py
251 1.873400 8 Cl py 175 -1.765728 6 Cl s
159 1.364949 6 Cl s 134 1.066498 5 C s
Vector 75 Occ=0.000000D+00 E= 1.504654D-01
MO Center= 5.6D-02, 1.0D-02, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.089584 5 C s 249 -6.893808 8 Cl s
51 -4.606883 2 S s 141 -4.155554 5 C pz
139 4.097735 5 C px 140 -3.355849 5 C py
14 2.359646 1 O s 52 -2.050343 2 S px
213 -1.660595 7 Cl px 250 1.411359 8 Cl px
Vector 76 Occ=0.000000D+00 E= 1.733621D-01
MO Center= -3.9D-01, 3.2D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 13.983497 7 Cl s 138 -7.598883 5 C s
141 -6.510696 5 C pz 175 -5.121638 6 Cl s
215 -4.116413 7 Cl pz 51 -2.443718 2 S s
196 -2.399299 7 Cl s 159 2.370268 6 Cl s
140 -2.249205 5 C py 177 2.030980 6 Cl py
Vector 77 Occ=0.000000D+00 E= 1.835420D-01
MO Center= -1.1D+00, -1.0D+00, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.860448 5 C s 249 -14.211771 8 Cl s
139 5.906472 5 C px 51 -5.519783 2 S s
175 -5.221964 6 Cl s 250 3.597380 8 Cl px
141 -3.124625 5 C pz 35 -2.278822 2 S s
251 -1.977766 8 Cl py 14 1.724172 1 O s
Vector 78 Occ=0.000000D+00 E= 1.920739D-01
MO Center= -8.9D-01, 9.0D-03, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.330015 5 C s 175 -9.284841 6 Cl s
140 5.523058 5 C py 35 -4.064259 2 S s
212 -3.315564 7 Cl s 139 3.261347 5 C px
80 3.138530 3 O s 14 2.852188 1 O s
49 1.945904 2 S py 178 -1.873835 6 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.035064D-01
MO Center= -1.6D-01, 8.8D-02, 7.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 45.649387 5 C s 175 -23.643864 6 Cl s
212 -18.060259 7 Cl s 139 -16.483152 5 C px
140 11.380481 5 C py 51 -8.583044 2 S s
249 7.934779 8 Cl s 109 -7.385028 4 O s
178 -4.663802 6 Cl pz 177 4.494059 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.192245D-01
MO Center= -1.2D+00, -6.5D-01, -8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.737129 5 C s 212 -8.489640 7 Cl s
140 5.457095 5 C py 175 -4.695150 6 Cl s
35 2.986491 2 S s 51 -2.437749 2 S s
215 2.204162 7 Cl pz 52 -1.776209 2 S px
134 1.412092 5 C s 80 -1.388188 3 O s
Vector 81 Occ=0.000000D+00 E= 2.292993D-01
MO Center= -1.5D+00, -9.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.018138 5 C s 212 -12.604371 7 Cl s
175 -8.966949 6 Cl s 140 5.422036 5 C py
139 -5.161751 5 C px 141 3.754129 5 C pz
51 -3.519694 2 S s 134 -3.496218 5 C s
215 2.909327 7 Cl pz 249 2.865634 8 Cl s
Vector 82 Occ=0.000000D+00 E= 2.359944D-01
MO Center= -1.3D+00, -6.1D-02, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.176925 5 C s 175 -12.587610 6 Cl s
249 -11.889785 8 Cl s 212 -11.074743 7 Cl s
140 5.637404 5 C py 139 4.709750 5 C px
215 2.745134 7 Cl pz 178 -2.602113 6 Cl pz
35 2.284926 2 S s 251 -2.211765 8 Cl py
Vector 83 Occ=0.000000D+00 E= 2.426776D-01
MO Center= -1.8D+00, -8.8D-01, -7.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.348231 5 C s 139 -6.462513 5 C px
249 5.308815 8 Cl s 175 -4.969926 6 Cl s
109 -4.814934 4 O s 140 4.735628 5 C py
212 -4.570205 7 Cl s 51 -4.151411 2 S s
80 -3.707975 3 O s 35 3.230556 2 S s
Vector 84 Occ=0.000000D+00 E= 2.560738D-01
MO Center= -2.0D+00, -1.4D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.273947 5 C s 249 -9.522481 8 Cl s
212 -7.129912 7 Cl s 175 -5.950469 6 Cl s
51 -4.228697 2 S s 110 -3.899302 4 O px
139 3.844196 5 C px 48 -3.594541 2 S px
80 -2.379350 3 O s 50 2.208937 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.688403D-01
MO Center= -1.4D+00, -9.2D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 13.946588 8 Cl s 139 -10.332455 5 C px
51 -6.904419 2 S s 140 5.398131 5 C py
109 4.625936 4 O s 175 -4.558706 6 Cl s
48 -3.838297 2 S px 212 -3.085577 7 Cl s
250 -3.020591 8 Cl px 52 -2.566942 2 S px
Vector 86 Occ=0.000000D+00 E= 2.790995D-01
MO Center= -1.1D+00, -3.5D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.064261 8 Cl s 212 -5.431609 7 Cl s
138 -5.308657 5 C s 80 -4.856385 3 O s
141 4.780241 5 C pz 139 -4.630331 5 C px
140 4.296825 5 C py 109 3.200731 4 O s
134 -3.119432 5 C s 49 -2.993749 2 S py
Vector 87 Occ=0.000000D+00 E= 2.893425D-01
MO Center= -1.4D+00, -1.0D+00, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.058093 5 C s 51 -12.816624 2 S s
175 -8.125433 6 Cl s 249 -8.017636 8 Cl s
141 -4.955379 5 C pz 80 4.714261 3 O s
53 3.916562 2 S py 14 2.751373 1 O s
268 2.737096 9 H s 250 2.628023 8 Cl px
Vector 88 Occ=0.000000D+00 E= 2.939884D-01
MO Center= -5.9D-01, -9.3D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.724482 5 C s 212 -8.532533 7 Cl s
51 -7.712698 2 S s 249 -7.305117 8 Cl s
141 6.105473 5 C pz 14 5.253909 1 O s
140 -4.275766 5 C py 110 -2.843673 4 O px
175 2.533884 6 Cl s 109 -2.515225 4 O s
Vector 89 Occ=0.000000D+00 E= 3.027486D-01
MO Center= -5.0D-01, -2.2D-01, -8.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.248053 5 C s 175 -5.981382 6 Cl s
51 3.624610 2 S s 80 -3.425161 3 O s
212 -3.428996 7 Cl s 109 -3.242102 4 O s
50 3.066429 2 S pz 49 -2.498033 2 S py
110 -1.993987 4 O px 177 1.645122 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.100242D-01
MO Center= -1.4D+00, -8.2D-01, -3.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.739418 5 C s 249 -7.951692 8 Cl s
175 -5.983738 6 Cl s 212 -4.842929 7 Cl s
109 -3.993660 4 O s 267 2.948689 9 H s
14 -2.492474 1 O s 250 2.118099 8 Cl px
82 1.851741 3 O py 10 1.649680 1 O s
Vector 91 Occ=0.000000D+00 E= 3.239788D-01
MO Center= -1.8D-01, -1.5D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.446689 5 C s 175 -14.372824 6 Cl s
212 -8.047420 7 Cl s 80 -5.914849 3 O s
140 4.989372 5 C py 139 -4.704614 5 C px
267 4.049131 9 H s 141 -3.808712 5 C pz
14 -3.657041 1 O s 215 3.030344 7 Cl pz
Vector 92 Occ=0.000000D+00 E= 3.367774D-01
MO Center= 3.9D-02, -6.4D-03, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.122524 5 C s 249 -7.802920 8 Cl s
14 6.752115 1 O s 139 5.413358 5 C px
51 -4.343626 2 S s 140 -4.055727 5 C py
109 -3.857642 4 O s 49 2.233267 2 S py
52 -1.983718 2 S px 233 -1.921662 8 Cl s
Vector 93 Occ=0.000000D+00 E= 3.388370D-01
MO Center= -4.1D-01, -3.0D-01, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.468403 5 C s 80 -9.126964 3 O s
14 6.034508 1 O s 212 -4.824288 7 Cl s
175 -4.625920 6 Cl s 51 4.106018 2 S s
249 -4.090856 8 Cl s 134 -3.843008 5 C s
50 3.747621 2 S pz 110 3.032695 4 O px
Vector 94 Occ=0.000000D+00 E= 3.504587D-01
MO Center= -1.6D-02, 4.9D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.835642 5 C s 175 -7.822477 6 Cl s
50 -3.321324 2 S pz 267 3.297511 9 H s
80 -3.222423 3 O s 14 -3.135276 1 O s
159 2.664038 6 Cl s 178 -2.391050 6 Cl pz
196 -2.224446 7 Cl s 177 2.086978 6 Cl py
Vector 95 Occ=0.000000D+00 E= 3.601943D-01
MO Center= -8.3D-02, 4.5D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.036274 5 C s 212 -16.314385 7 Cl s
175 -12.161795 6 Cl s 139 -10.169294 5 C px
109 -7.761618 4 O s 140 7.722045 5 C py
141 5.849508 5 C pz 249 5.829512 8 Cl s
14 -5.605451 1 O s 134 -4.047956 5 C s
Vector 96 Occ=0.000000D+00 E= 3.775046D-01
MO Center= 5.0D-01, -4.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.019607 5 C s 51 -5.680141 2 S s
80 5.499644 3 O s 109 -3.971393 4 O s
249 -3.220052 8 Cl s 175 -3.066991 6 Cl s
233 2.654634 8 Cl s 135 -2.290315 5 C px
50 -2.159147 2 S pz 111 -2.015036 4 O py
Vector 97 Occ=0.000000D+00 E= 3.834488D-01
MO Center= -6.2D-01, 2.2D-01, -3.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.097863 5 C s 134 6.446401 5 C s
212 -6.018943 7 Cl s 249 -4.313672 8 Cl s
141 4.027557 5 C pz 80 -3.288461 3 O s
267 2.567696 9 H s 130 -1.930464 5 C s
159 -1.935781 6 Cl s 175 1.834638 6 Cl s
Vector 98 Occ=0.000000D+00 E= 3.945352D-01
MO Center= 8.4D-02, -2.8D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.653839 5 C s 175 -11.958690 6 Cl s
134 9.482221 5 C s 109 -8.562251 4 O s
212 -6.201404 7 Cl s 139 -5.377638 5 C px
140 4.167778 5 C py 196 -3.825303 7 Cl s
51 -3.020281 2 S s 233 -2.512896 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.011230D-01
MO Center= -3.4D-01, 3.4D-01, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 32.755072 5 C s 212 -13.938861 7 Cl s
175 -13.602507 6 Cl s 109 -8.536476 4 O s
139 -8.546389 5 C px 134 6.395704 5 C s
14 -6.334714 1 O s 140 5.094938 5 C py
50 -3.957481 2 S pz 141 3.347075 5 C pz
Vector 100 Occ=0.000000D+00 E= 4.086230D-01
MO Center= 2.5D-01, 4.2D-01, 5.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.583233 5 C s 175 -2.967359 6 Cl s
212 -2.809359 7 Cl s 139 -2.418795 5 C px
134 -2.070075 5 C s 14 1.937986 1 O s
211 1.718299 7 Cl pz 80 -1.572461 3 O s
35 -1.282787 2 S s 196 -1.084637 7 Cl s
Vector 101 Occ=0.000000D+00 E= 4.232789D-01
MO Center= 1.7D+00, -2.4D-02, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.094200 5 C s 249 -2.066867 8 Cl s
138 1.896924 5 C s 109 -1.659360 4 O s
196 -1.630971 7 Cl s 139 1.590830 5 C px
233 -1.488624 8 Cl s 248 -1.494350 8 Cl pz
80 1.426271 3 O s 137 1.149435 5 C pz
Vector 102 Occ=0.000000D+00 E= 4.273949D-01
MO Center= 1.7D+00, 8.8D-02, -2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.529117 5 C s 249 -3.444352 8 Cl s
14 2.406662 1 O s 159 -2.178107 6 Cl s
139 1.907119 5 C px 51 -1.523724 2 S s
247 -1.508031 8 Cl py 109 -1.262869 4 O s
136 1.215745 5 C py 137 -1.206454 5 C pz
Vector 103 Occ=0.000000D+00 E= 4.347887D-01
MO Center= 1.1D+00, 5.9D-01, 1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.405438 5 C s 249 -2.415544 8 Cl s
138 2.139563 5 C s 139 1.673149 5 C px
172 -1.138294 6 Cl px 210 -0.972209 7 Cl py
211 0.962988 7 Cl pz 267 0.918067 9 H s
109 0.887572 4 O s 176 0.833717 6 Cl px
Vector 104 Occ=0.000000D+00 E= 4.368112D-01
MO Center= 1.1D+00, 3.2D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.993310 5 C px 249 -2.872275 8 Cl s
134 2.585875 5 C s 138 -1.796078 5 C s
80 -1.688639 3 O s 51 1.468873 2 S s
109 1.277593 4 O s 209 -1.169620 7 Cl px
267 1.174262 9 H s 175 1.136312 6 Cl s
Vector 105 Occ=0.000000D+00 E= 4.382255D-01
MO Center= 6.0D-01, 5.9D-01, -6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.522297 8 Cl s 110 1.724571 4 O px
51 1.509053 2 S s 135 -1.360618 5 C px
246 -1.270659 8 Cl px 174 -1.147590 6 Cl pz
134 -1.140121 5 C s 35 1.126285 2 S s
136 1.112724 5 C py 196 -1.105449 7 Cl s
Vector 106 Occ=0.000000D+00 E= 4.433734D-01
MO Center= 7.3D-01, 8.1D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.811559 8 Cl s 134 -3.836225 5 C s
139 -3.326918 5 C px 138 -2.177891 5 C s
35 2.066320 2 S s 14 -1.813243 1 O s
49 -1.712781 2 S py 80 -1.572709 3 O s
212 -1.477253 7 Cl s 109 1.224621 4 O s
Vector 107 Occ=0.000000D+00 E= 4.573980D-01
MO Center= 3.8D-01, 5.0D-01, -8.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.153418 8 Cl s 139 -6.066840 5 C px
14 -5.211491 1 O s 138 -5.233111 5 C s
35 4.184392 2 S s 80 -3.196018 3 O s
134 -3.160941 5 C s 49 -3.001245 2 S py
48 -1.951369 2 S px 196 -1.815641 7 Cl s
Vector 108 Occ=0.000000D+00 E= 4.714909D-01
MO Center= 5.0D-01, 2.4D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.555607 8 Cl s 138 -6.557923 5 C s
139 -4.338499 5 C px 80 -4.190440 3 O s
134 -2.686885 5 C s 267 2.682200 9 H s
109 2.600309 4 O s 196 1.981652 7 Cl s
51 1.785178 2 S s 111 1.739543 4 O py
Vector 109 Occ=0.000000D+00 E= 4.789362D-01
MO Center= 1.1D+00, 4.4D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.647350 5 C s 175 -6.318848 6 Cl s
212 -4.561949 7 Cl s 140 3.905282 5 C py
80 3.593849 3 O s 249 2.817325 8 Cl s
35 -2.675643 2 S s 267 -2.591092 9 H s
233 -1.951796 8 Cl s 134 1.747498 5 C s
Vector 110 Occ=0.000000D+00 E= 4.855807D-01
MO Center= 7.1D-01, 6.4D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -4.830277 5 C s 80 4.737965 3 O s
212 4.519552 7 Cl s 109 -2.965085 4 O s
139 -2.856517 5 C px 14 -2.714975 1 O s
50 -2.636772 2 S pz 134 2.449239 5 C s
35 2.053119 2 S s 267 -2.025260 9 H s
Vector 111 Occ=0.000000D+00 E= 4.929289D-01
MO Center= 1.4D-01, 2.7D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.288524 5 C s 175 -9.006289 6 Cl s
212 -7.838445 7 Cl s 140 6.486705 5 C py
249 5.933070 8 Cl s 14 -5.481609 1 O s
139 -5.454430 5 C px 80 -3.990025 3 O s
134 -3.179983 5 C s 49 -2.916496 2 S py
Vector 112 Occ=0.000000D+00 E= 4.965599D-01
MO Center= 4.1D-01, -3.4D-03, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.480420 6 Cl s 35 2.675270 2 S s
109 -2.535574 4 O s 14 2.430626 1 O s
50 2.383146 2 S pz 267 -2.046605 9 H s
80 -1.994694 3 O s 212 -1.788331 7 Cl s
139 -1.456472 5 C px 159 -1.435054 6 Cl s
Vector 113 Occ=0.000000D+00 E= 5.209831D-01
MO Center= -6.9D-01, -3.6D-01, 3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.368552 5 C s 51 -10.682334 2 S s
212 -9.200364 7 Cl s 175 -7.451095 6 Cl s
139 -7.380430 5 C px 35 -5.661989 2 S s
159 -5.217845 6 Cl s 140 4.897131 5 C py
267 4.177709 9 H s 134 -3.498721 5 C s
center of mass
--------------
x = -0.08243508 y = 0.00117208 z = -0.07608945
moments of inertia (a.u.)
------------------
1383.348318796015 -432.748214168199 20.839405158863
-432.748214168199 2572.825455593646 47.513954799468
20.839405158863 47.513954799468 2525.070865737672
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.439834 6.483458 6.483458 -13.406749
1 0 1 0 -0.331001 1.659777 1.659777 -3.650555
1 0 0 1 0.514788 3.499956 3.499956 -6.485123
2 2 0 0 -53.728121 -490.113216 -490.113216 926.498312
2 1 1 0 0.284694 -112.129330 -112.129330 224.543353
2 1 0 1 -2.671486 5.192592 5.192592 -13.056670
2 0 2 0 -51.290063 -193.910102 -193.910102 336.530140
2 0 1 1 -2.918494 12.212826 12.212826 -27.344146
2 0 0 2 -56.443041 -204.739305 -204.739305 353.035570
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.699060 -2.159255 -2.275802 0.000323 -0.001216 -0.000665
2 S -3.646857 -0.746368 -0.189430 -0.001149 0.003180 0.000412
3 O -4.052371 -2.357646 2.382872 0.000627 -0.002136 -0.000447
4 O -0.331702 -1.524981 -0.496622 0.001115 0.000232 0.000466
5 C 1.386942 0.303827 -0.169724 0.000280 -0.000709 -0.000279
6 Cl 0.884503 2.946602 -2.335231 -0.000677 -0.000047 0.000049
7 Cl 1.344433 1.583875 3.032749 -0.000581 -0.000164 0.000144
8 Cl 4.430980 -1.062399 -0.777007 -0.000019 -0.000502 -0.000185
9 H -3.932193 -4.153889 2.031822 0.000082 0.001362 0.000505
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.22 |
----------------------------------------
| WALL | 0.00 | 4.49 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -2043.31622376 -5.6D-05 0.00174 0.00066 0.16725 0.33993 494.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44499 0.00101
2 Stretch 2 3 1.62048 0.00036
3 Stretch 2 4 1.80936 0.00037
4 Stretch 3 9 0.97060 -0.00143
5 Stretch 4 5 1.33926 -0.00174
6 Stretch 5 6 1.82747 0.00003
7 Stretch 5 7 1.82518 0.00008
8 Stretch 5 8 1.79465 0.00022
9 Bend 1 2 3 108.57430 -0.00020
10 Bend 1 2 4 100.78573 -0.00071
11 Bend 2 3 9 110.23343 0.00020
12 Bend 2 4 5 118.83330 -0.00017
13 Bend 3 2 4 94.82102 -0.00130
14 Bend 4 5 6 111.91258 -0.00055
15 Bend 4 5 7 112.31766 -0.00061
16 Bend 4 5 8 107.17522 -0.00024
17 Bend 6 5 7 107.24292 0.00025
18 Bend 6 5 8 109.06195 0.00062
19 Bend 7 5 8 109.07675 0.00060
20 Torsion 1 2 3 9 33.94037 -0.00054
21 Torsion 1 2 4 5 138.44927 0.00045
22 Torsion 2 4 5 6 -57.30895 0.00039
23 Torsion 2 4 5 7 63.38809 -0.00011
24 Torsion 2 4 5 8 -176.83244 0.00011
25 Torsion 3 2 4 5 -111.58359 -0.00017
26 Torsion 4 2 3 9 -69.14855 0.00073
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 300.7
Time prior to 1st pass: 300.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3097514020 -2.83D+03 1.44D-03 3.27D-02 301.7
d= 0,ls=0.0,diis 2 -2043.3160586127 -6.31D-03 3.26D-04 1.80D-03 302.8
d= 0,ls=0.0,diis 3 -2043.3154429287 6.16D-04 2.10D-04 8.75D-03 303.8
d= 0,ls=0.0,diis 4 -2043.3162602890 -8.17D-04 4.06D-05 7.33D-05 304.8
d= 0,ls=0.0,diis 5 -2043.3162664038 -6.11D-06 1.27D-05 1.43D-05 305.8
Resetting Diis
d= 0,ls=0.0,diis 6 -2043.3162675613 -1.16D-06 4.79D-06 3.30D-06 306.8
d= 0,ls=0.0,diis 7 -2043.3162678530 -2.92D-07 4.32D-06 1.94D-07 307.9
Total DFT energy = -2043.316267852986
One electron energy = -4376.622914433697
Coulomb energy = 1692.962816643169
Exchange-Corr. energy = -142.016726301898
Nuclear repulsion energy = 782.360556239440
Numeric. integr. density = 97.999999385327
Total iterative time = 7.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093991D+00
MO Center= -1.9D+00, -3.9D-01, -4.9D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.666960 2 S py 37 0.357237 2 S py
41 0.233199 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174058D+00
MO Center= -1.7D+00, -9.3D-01, 3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331877 2 S s 72 0.296466 3 O s
6 0.262465 1 O s 101 0.220842 4 O s
33 -0.184176 2 S s 76 0.182395 3 O s
10 0.167232 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113531D+00
MO Center= -4.4D-01, -6.5D-01, 3.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426527 4 O s 105 0.275443 4 O s
130 0.228603 5 C s 72 -0.219197 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079202D+00
MO Center= -2.2D+00, -1.1D+00, -2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387189 1 O s 72 -0.375464 3 O s
76 -0.227022 3 O s 10 0.217843 1 O s
Vector 28 Occ=2.000000D+00 E=-9.183524D-01
MO Center= 9.5D-01, 3.1D-01, -8.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348218 8 Cl s 158 0.308146 6 Cl s
195 0.306907 7 Cl s 130 0.267473 5 C s
101 -0.201616 4 O s 231 -0.197143 8 Cl s
157 -0.172814 6 Cl s 194 -0.171655 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.526443D-01
MO Center= 1.5D+00, 1.8D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.549185 8 Cl s 158 -0.347987 6 Cl s
231 -0.302177 8 Cl s 195 -0.276513 7 Cl s
157 0.193457 6 Cl s 233 0.193340 8 Cl s
230 -0.166852 8 Cl s 194 0.153626 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.471545D-01
MO Center= 6.3D-01, 1.0D+00, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.522586 7 Cl s 158 0.477035 6 Cl s
194 0.290803 7 Cl s 157 -0.265668 6 Cl s
196 -0.202136 7 Cl s 159 0.186017 6 Cl s
193 0.160743 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.527801D-01
MO Center= -1.4D+00, -8.2D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485705 2 S s 33 -0.234586 2 S s
6 -0.221382 1 O s 10 -0.170817 1 O s
232 0.168220 8 Cl s 74 0.157248 3 O py
35 0.154430 2 S s
Vector 32 Occ=2.000000D+00 E=-6.582378D-01
MO Center= -5.3D-01, -5.5D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318477 5 C s 232 -0.198028 8 Cl s
74 0.171444 3 O py 102 0.166048 4 O px
195 -0.160270 7 Cl s 45 -0.152144 2 S px
Vector 33 Occ=2.000000D+00 E=-5.857412D-01
MO Center= -5.0D-01, -9.2D-02, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.284164 5 C s 130 0.272602 5 C s
158 -0.195282 6 Cl s 34 0.171766 2 S s
74 -0.171792 3 O py 195 -0.153081 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.490184D-01
MO Center= -1.1D+00, -4.9D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.247041 5 C s 10 0.233764 1 O s
34 -0.212452 2 S s 6 0.172648 1 O s
35 -0.153188 2 S s
Vector 35 Occ=2.000000D+00 E=-5.365014D-01
MO Center= -7.1D-01, -7.0D-01, -9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.199828 5 C s 46 0.195539 2 S py
10 0.168556 1 O s 243 0.158391 8 Cl px
9 -0.150697 1 O pz 233 0.150332 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.182677D-01
MO Center= 3.2D-01, 2.1D-01, 2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.231010 5 C pz 104 0.198939 4 O pz
170 0.177954 6 Cl py 108 0.174827 4 O pz
208 -0.156615 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.019881D-01
MO Center= -7.0D-01, -6.0D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.211468 3 O pz 46 0.191102 2 S py
243 -0.164984 8 Cl px 79 0.163462 3 O pz
131 0.159929 5 C px 76 0.155066 3 O s
Vector 38 Occ=2.000000D+00 E=-4.573415D-01
MO Center= -7.6D-01, -5.4D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.255892 5 C s 105 -0.191848 4 O s
73 0.186602 3 O px 45 0.172033 2 S px
77 0.166601 3 O px 243 -0.163932 8 Cl px
208 0.160101 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.413009D-01
MO Center= -2.1D+00, -8.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.267107 1 O px 11 0.224585 1 O px
46 -0.208816 2 S py 3 0.180968 1 O px
Vector 40 Occ=2.000000D+00 E=-4.162104D-01
MO Center= -1.1D+00, -7.2D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.281055 3 O px 77 0.261791 3 O px
69 0.193292 3 O px 138 0.190017 5 C s
Vector 41 Occ=2.000000D+00 E=-3.928650D-01
MO Center= -5.3D-01, -4.1D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.216140 5 C s 244 -0.175283 8 Cl py
9 -0.168446 1 O pz 104 -0.163142 4 O pz
169 -0.158951 6 Cl px 108 -0.156404 4 O pz
13 -0.154259 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.722072D-01
MO Center= 6.0D-01, -6.8D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.326282 7 Cl px 197 -0.204859 7 Cl px
209 0.200641 7 Cl px 245 0.200811 8 Cl pz
243 0.196018 8 Cl px 203 0.154281 7 Cl px
244 0.154899 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.666946D-01
MO Center= -3.1D-01, -1.9D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.282888 6 Cl px 245 -0.190860 8 Cl pz
172 0.179511 6 Cl px 160 -0.176855 6 Cl px
244 0.156712 8 Cl py 9 -0.150765 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614278D-01
MO Center= 5.1D-01, 9.7D-01, 5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.355355 7 Cl py 170 0.320272 6 Cl py
198 -0.221357 7 Cl py 210 0.215111 7 Cl py
161 -0.199912 6 Cl py 173 0.191078 6 Cl py
171 0.176858 6 Cl pz 204 0.166793 7 Cl py
167 0.150686 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.481538D-01
MO Center= 3.5D-01, -4.1D-02, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.249318 8 Cl pz 208 0.244931 7 Cl pz
104 0.233370 4 O pz 171 0.234354 6 Cl pz
108 0.230831 4 O pz 248 0.167170 8 Cl pz
100 0.161134 4 O pz 199 -0.156752 7 Cl pz
236 -0.154396 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.329004D-01
MO Center= 2.9D-02, 2.6D-01, -3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.323165 6 Cl px 244 -0.256918 8 Cl py
172 0.219918 6 Cl px 206 0.219828 7 Cl px
160 -0.199401 6 Cl px 35 0.182307 2 S s
8 -0.171998 1 O py 12 -0.169828 1 O py
247 -0.168700 8 Cl py 34 0.161590 2 S s
Vector 47 Occ=2.000000D+00 E=-3.287761D-01
MO Center= 5.4D-01, -4.1D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.330436 8 Cl py 247 0.220261 8 Cl py
243 0.216478 8 Cl px 35 0.202359 2 S s
235 -0.202791 8 Cl py 206 -0.166334 7 Cl px
8 -0.154638 1 O py 12 -0.154301 1 O py
106 0.153788 4 O px 241 0.154283 8 Cl py
Vector 48 Occ=2.000000D+00 E=-3.250434D-01
MO Center= 5.5D-01, 5.5D-01, 6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.272159 7 Cl px 169 -0.237321 6 Cl px
245 -0.213089 8 Cl pz 207 0.205811 7 Cl py
209 0.189872 7 Cl px 170 -0.176923 6 Cl py
108 0.169113 4 O pz 197 -0.167536 7 Cl px
172 -0.165688 6 Cl px 104 0.160355 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.175307D-01
MO Center= 1.1D+00, 7.2D-01, 1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.310525 8 Cl pz 207 0.287129 7 Cl py
171 -0.267946 6 Cl pz 248 0.213806 8 Cl pz
170 -0.201171 6 Cl py 210 0.196311 7 Cl py
206 -0.192843 7 Cl px 236 -0.189090 8 Cl pz
174 -0.186909 6 Cl pz 198 -0.175548 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.437385D-02
MO Center= -1.4D+00, -2.2D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.329323 5 C s 48 -0.757586 2 S px
175 -0.614992 6 Cl s 212 -0.599970 7 Cl s
45 -0.506408 2 S px 80 -0.402040 3 O s
109 0.363059 4 O s 140 0.342596 5 C py
42 -0.245777 2 S px 110 -0.230437 4 O px
Vector 51 Occ=0.000000D+00 E=-6.772938D-02
MO Center= 1.1D+00, 3.7D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.022206 5 C s 249 -1.516619 8 Cl s
175 -1.361049 6 Cl s 212 -1.315011 7 Cl s
134 0.753853 5 C s 139 0.593622 5 C px
140 0.490857 5 C py 130 0.474445 5 C s
215 0.448997 7 Cl pz 250 0.437701 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.080250D-02
MO Center= -1.4D+00, -8.0D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.992587 7 Cl s 50 0.793758 2 S pz
80 -0.734619 3 O s 14 0.701464 1 O s
268 0.657167 9 H s 51 -0.597765 2 S s
138 -0.567533 5 C s 141 -0.566511 5 C pz
267 0.426333 9 H s 249 -0.393857 8 Cl s
Vector 53 Occ=0.000000D+00 E=-1.807050D-02
MO Center= -2.9D-01, -1.0D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.485399 6 Cl s 249 -1.220972 8 Cl s
139 0.891314 5 C px 140 -0.823709 5 C py
138 -0.620315 5 C s 268 0.562343 9 H s
177 -0.474095 6 Cl py 109 0.443330 4 O s
178 0.431749 6 Cl pz 14 -0.418250 1 O s
Vector 54 Occ=0.000000D+00 E=-1.505684D-02
MO Center= -2.0D-01, -9.7D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.407078 5 C s 212 -1.265811 7 Cl s
249 1.261850 8 Cl s 139 -0.918741 5 C px
268 0.872926 9 H s 175 -0.838843 6 Cl s
109 -0.703869 4 O s 140 0.671765 5 C py
215 0.562591 7 Cl pz 141 0.442228 5 C pz
Vector 55 Occ=0.000000D+00 E=-1.810862D-03
MO Center= -9.6D-01, 1.7D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.275533 7 Cl s 249 -1.051189 8 Cl s
14 -0.914002 1 O s 50 -0.883327 2 S pz
141 -0.886727 5 C pz 80 0.705930 3 O s
138 0.662839 5 C s 175 -0.657395 6 Cl s
139 0.630070 5 C px 268 0.632329 9 H s
Vector 56 Occ=0.000000D+00 E= 1.545891D-02
MO Center= 2.6D-01, 8.6D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.144457 8 Cl s 139 -2.358039 5 C px
51 -1.944554 2 S s 138 -1.579300 5 C s
140 1.502100 5 C py 250 -1.169268 8 Cl px
175 -1.033548 6 Cl s 134 0.988380 5 C s
53 -0.678068 2 S py 212 -0.629104 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.889403D-02
MO Center= -1.4D+00, -6.0D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.403988 5 C s 139 -2.084800 5 C px
249 1.840016 8 Cl s 175 -1.802490 6 Cl s
35 1.475201 2 S s 52 -1.436307 2 S px
212 -0.991221 7 Cl s 109 -0.960949 4 O s
49 -0.927949 2 S py 140 0.845458 5 C py
Vector 58 Occ=0.000000D+00 E= 3.246817D-02
MO Center= -4.4D-01, -2.8D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.317964 2 S s 268 -0.749668 9 H s
14 -0.735024 1 O s 140 -0.659444 5 C py
52 0.649520 2 S px 35 0.589763 2 S s
48 -0.542691 2 S px 250 0.493759 8 Cl px
53 -0.462975 2 S py 54 -0.455716 2 S pz
Vector 59 Occ=0.000000D+00 E= 4.826189D-02
MO Center= 6.5D-01, 2.7D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.103114 7 Cl s 138 -1.734175 5 C s
175 -1.404533 6 Cl s 215 -1.375597 7 Cl pz
178 -0.912642 6 Cl pz 141 -0.881188 5 C pz
51 0.788086 2 S s 54 -0.715590 2 S pz
177 0.712374 6 Cl py 267 0.585986 9 H s
Vector 60 Occ=0.000000D+00 E= 5.683481D-02
MO Center= -3.3D-02, 4.5D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.825706 7 Cl s 249 -1.642277 8 Cl s
52 -1.321304 2 S px 139 1.018731 5 C px
250 1.023537 8 Cl px 48 0.989402 2 S px
177 -0.907831 6 Cl py 175 0.855890 6 Cl s
215 -0.847084 7 Cl pz 109 -0.810547 4 O s
Vector 61 Occ=0.000000D+00 E= 6.468409D-02
MO Center= 5.8D-01, -2.1D-01, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.007352 5 C s 51 -5.559662 2 S s
139 -4.085941 5 C px 175 -2.932060 6 Cl s
52 -2.038886 2 S px 212 -1.714135 7 Cl s
249 1.403813 8 Cl s 14 1.145602 1 O s
80 1.095213 3 O s 268 1.033654 9 H s
Vector 62 Occ=0.000000D+00 E= 7.042511D-02
MO Center= -8.0D-01, -7.7D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.059772 2 S s 138 -3.641962 5 C s
53 -2.021905 2 S py 249 1.880642 8 Cl s
268 -1.790153 9 H s 14 -1.114451 1 O s
80 -1.094244 3 O s 139 -0.783214 5 C px
212 0.760097 7 Cl s 110 0.709550 4 O px
Vector 63 Occ=0.000000D+00 E= 7.871715D-02
MO Center= -4.6D-01, 1.9D-01, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.635470 5 C s 175 -4.045315 6 Cl s
140 3.919402 5 C py 212 -2.345121 7 Cl s
51 -2.041182 2 S s 134 -1.579765 5 C s
215 1.500700 7 Cl pz 178 -1.438193 6 Cl pz
54 -1.204252 2 S pz 52 -0.813457 2 S px
Vector 64 Occ=0.000000D+00 E= 8.352671D-02
MO Center= -8.9D-01, 2.6D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.388011 2 S s 53 -2.101060 2 S py
54 1.835560 2 S pz 268 -1.813428 9 H s
140 1.801185 5 C py 14 -1.479748 1 O s
175 -1.312949 6 Cl s 50 -1.205302 2 S pz
139 0.987326 5 C px 134 -0.847556 5 C s
Vector 65 Occ=0.000000D+00 E= 9.237244D-02
MO Center= -2.2D-01, -4.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.193666 5 C s 51 -5.053183 2 S s
175 -2.600018 6 Cl s 52 -2.143533 2 S px
80 1.908006 3 O s 249 -1.626141 8 Cl s
141 -1.578036 5 C pz 267 -1.360086 9 H s
268 1.210709 9 H s 14 1.150396 1 O s
Vector 66 Occ=0.000000D+00 E= 1.003534D-01
MO Center= 4.9D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.853597 7 Cl s 141 2.672922 5 C pz
138 1.811077 5 C s 175 1.797452 6 Cl s
268 -1.499542 9 H s 53 -1.253024 2 S py
51 0.978240 2 S s 139 -0.897686 5 C px
109 -0.868118 4 O s 52 -0.858238 2 S px
Vector 67 Occ=0.000000D+00 E= 1.079208D-01
MO Center= 8.1D-01, 3.3D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.911548 5 C s 249 -8.882534 8 Cl s
139 8.044016 5 C px 212 -6.849248 7 Cl s
51 4.337537 2 S s 141 3.018206 5 C pz
250 1.932265 8 Cl px 140 1.900050 5 C py
175 -1.810697 6 Cl s 213 -1.800141 7 Cl px
Vector 68 Occ=0.000000D+00 E= 1.083763D-01
MO Center= 5.6D-01, 1.4D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.097166 5 C pz 139 -5.570778 5 C px
51 -5.510941 2 S s 249 5.063355 8 Cl s
175 4.775058 6 Cl s 212 -3.766832 7 Cl s
140 -2.078460 5 C py 54 -1.957742 2 S pz
52 -1.918408 2 S px 252 -1.520368 8 Cl pz
Vector 69 Occ=0.000000D+00 E= 1.128211D-01
MO Center= 1.2D+00, 3.4D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.822386 5 C s 212 -7.274805 7 Cl s
175 -6.984962 6 Cl s 140 3.901295 5 C py
215 2.755180 7 Cl pz 178 -2.166698 6 Cl pz
51 -2.025013 2 S s 177 1.658054 6 Cl py
249 -1.569183 8 Cl s 139 -1.551004 5 C px
Vector 70 Occ=0.000000D+00 E= 1.198938D-01
MO Center= 5.5D-01, 7.9D-03, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.123757 5 C s 212 -9.415390 7 Cl s
249 -5.364176 8 Cl s 141 4.570326 5 C pz
139 3.582666 5 C px 51 2.468100 2 S s
140 2.459105 5 C py 175 -2.092347 6 Cl s
215 1.966062 7 Cl pz 252 -1.667829 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.228840D-01
MO Center= 6.9D-01, 9.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.371413 5 C pz 212 -3.012641 7 Cl s
175 2.353911 6 Cl s 214 2.164720 7 Cl py
177 -1.762599 6 Cl py 138 1.321246 5 C s
51 -1.223020 2 S s 178 -1.122405 6 Cl pz
213 -0.999564 7 Cl px 140 -0.962823 5 C py
Vector 72 Occ=0.000000D+00 E= 1.282801D-01
MO Center= 1.5D-01, 7.9D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.172012 5 C s 175 -12.900824 6 Cl s
212 -6.792642 7 Cl s 140 6.430065 5 C py
51 2.993885 2 S s 139 -2.931788 5 C px
177 2.729396 6 Cl py 215 2.444597 7 Cl pz
178 -2.391532 6 Cl pz 141 -2.110525 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.377252D-01
MO Center= 4.8D-01, -1.1D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.192775 5 C s 249 -13.261405 8 Cl s
212 -7.127121 7 Cl s 175 -5.864412 6 Cl s
139 5.472764 5 C px 250 3.474428 8 Cl px
109 -2.552984 4 O s 140 -2.019230 5 C py
176 -1.752820 6 Cl px 177 1.745356 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.481215D-01
MO Center= 8.7D-01, 1.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.657935 5 C s 51 -3.089400 2 S s
141 -2.321424 5 C pz 139 2.299388 5 C px
233 -1.869438 8 Cl s 175 -1.841801 6 Cl s
140 -1.807570 5 C py 251 1.377890 8 Cl py
35 -1.337465 2 S s 196 1.311653 7 Cl s
Vector 75 Occ=0.000000D+00 E= 1.517089D-01
MO Center= -7.1D-02, -1.2D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -12.813885 8 Cl s 138 12.479510 5 C s
139 4.811300 5 C px 140 -3.792238 5 C py
250 3.564276 8 Cl px 141 -2.999693 5 C pz
51 -2.705942 2 S s 14 2.031806 1 O s
175 1.914759 6 Cl s 178 1.710177 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.750485D-01
MO Center= -4.1D-01, 3.2D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.573601 7 Cl s 141 -7.037628 5 C pz
249 -5.281788 8 Cl s 138 -4.401083 5 C s
175 -4.413683 6 Cl s 215 -4.186047 7 Cl pz
140 -3.533432 5 C py 51 -3.167136 2 S s
139 2.590235 5 C px 196 -2.537397 7 Cl s
Vector 77 Occ=0.000000D+00 E= 1.826813D-01
MO Center= -1.1D+00, -1.1D+00, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.238029 5 C s 249 -14.473090 8 Cl s
139 6.697559 5 C px 51 -4.960118 2 S s
175 -3.754274 6 Cl s 250 3.524168 8 Cl px
35 -2.949187 2 S s 14 2.265093 1 O s
212 -2.083257 7 Cl s 251 -2.059595 8 Cl py
Vector 78 Occ=0.000000D+00 E= 1.932209D-01
MO Center= -8.2D-01, 3.0D-02, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.538751 5 C s 175 -10.440761 6 Cl s
140 5.738689 5 C py 35 -3.686392 2 S s
212 -3.379252 7 Cl s 80 2.903351 3 O s
139 2.832032 5 C px 14 2.672326 1 O s
178 -2.130965 6 Cl pz 177 1.813605 6 Cl py
Vector 79 Occ=0.000000D+00 E= 2.012029D-01
MO Center= -2.0D-01, 5.5D-02, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.274562 5 C s 175 -22.562989 6 Cl s
212 -16.428601 7 Cl s 139 -14.932094 5 C px
140 10.334064 5 C py 51 -7.805661 2 S s
109 -7.252184 4 O s 249 5.919547 8 Cl s
178 -4.577855 6 Cl pz 177 4.179000 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.207249D-01
MO Center= -1.4D+00, -7.2D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.307728 5 C s 212 -8.024444 7 Cl s
140 5.835203 5 C py 175 -5.149663 6 Cl s
51 -2.941812 2 S s 35 2.905127 2 S s
215 2.111475 7 Cl pz 52 -2.045948 2 S px
134 1.684677 5 C s 80 -1.672183 3 O s
Vector 81 Occ=0.000000D+00 E= 2.311580D-01
MO Center= -1.4D+00, -9.0D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.354857 5 C s 212 -14.042143 7 Cl s
175 -10.789522 6 Cl s 140 6.250562 5 C py
139 -4.763451 5 C px 134 -4.163968 5 C s
51 -3.491741 2 S s 141 3.424173 5 C pz
215 3.215700 7 Cl pz 178 -2.298948 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.338869D-01
MO Center= -1.2D+00, -7.5D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.744465 5 C s 175 -12.176332 6 Cl s
249 -12.129706 8 Cl s 212 -10.910903 7 Cl s
140 5.727121 5 C py 139 4.752719 5 C px
35 3.041355 2 S s 215 2.733452 7 Cl pz
109 -2.658943 4 O s 178 -2.526215 6 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.423174D-01
MO Center= -1.9D+00, -9.7D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 8.008938 5 C px 249 -7.945061 8 Cl s
138 -5.576886 5 C s 51 4.713407 2 S s
109 4.393530 4 O s 140 -4.004186 5 C py
175 3.679614 6 Cl s 212 3.453212 7 Cl s
80 3.351571 3 O s 134 -3.161965 5 C s
Vector 84 Occ=0.000000D+00 E= 2.566162D-01
MO Center= -2.1D+00, -1.4D-01, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.440502 5 C s 249 -8.376544 8 Cl s
212 -7.077216 7 Cl s 175 -5.009777 6 Cl s
51 -4.516520 2 S s 110 -4.091864 4 O px
48 -3.708843 2 S px 139 3.261801 5 C px
80 -2.295339 3 O s 50 2.129196 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.675553D-01
MO Center= -1.4D+00, -8.7D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.957590 8 Cl s 139 -10.518966 5 C px
51 -7.559733 2 S s 175 -5.963298 6 Cl s
140 5.787807 5 C py 212 -4.780414 7 Cl s
138 4.318596 5 C s 109 4.071743 4 O s
48 -3.823688 2 S px 250 -2.754392 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.789114D-01
MO Center= -1.0D+00, -3.3D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.829548 7 Cl s 249 -4.329759 8 Cl s
80 4.294946 3 O s 140 -4.305805 5 C py
139 3.711240 5 C px 141 -3.435836 5 C pz
49 2.860519 2 S py 134 2.602220 5 C s
175 2.289403 6 Cl s 83 -2.157957 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.873306D-01
MO Center= -1.3D+00, -9.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.721914 5 C s 51 -13.345835 2 S s
249 -12.134020 8 Cl s 175 -8.551379 6 Cl s
141 -4.843986 5 C pz 80 4.584704 3 O s
53 3.793710 2 S py 250 3.613890 8 Cl px
14 3.248987 1 O s 109 -3.138674 4 O s
Vector 88 Occ=0.000000D+00 E= 2.928071D-01
MO Center= -5.5D-01, -1.0D+00, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.389350 5 C s 212 -8.581162 7 Cl s
141 7.184517 5 C pz 249 -6.331152 8 Cl s
14 5.637958 1 O s 51 -5.568145 2 S s
175 4.444812 6 Cl s 140 -3.811171 5 C py
50 2.955017 2 S pz 109 -2.397612 4 O s
Vector 89 Occ=0.000000D+00 E= 3.042724D-01
MO Center= -5.7D-01, -2.2D-01, -7.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.770963 5 C s 175 -5.842534 6 Cl s
212 -4.380542 7 Cl s 109 -3.662508 4 O s
80 -3.364391 3 O s 51 3.037517 2 S s
50 2.790498 2 S pz 49 -2.606640 2 S py
110 -2.299899 4 O px 177 1.540126 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.111697D-01
MO Center= -1.3D+00, -8.5D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.404705 5 C s 249 -9.406400 8 Cl s
212 -5.569134 7 Cl s 175 -4.639539 6 Cl s
109 -4.597212 4 O s 267 3.009169 9 H s
250 2.372469 8 Cl px 139 1.971205 5 C px
82 1.774322 3 O py 49 1.732829 2 S py
Vector 91 Occ=0.000000D+00 E= 3.247451D-01
MO Center= -9.3D-02, 8.0D-03, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.248522 5 C s 175 -14.470630 6 Cl s
212 -9.261004 7 Cl s 80 -4.571030 3 O s
140 4.511788 5 C py 139 -4.306443 5 C px
14 -4.167748 1 O s 267 3.662633 9 H s
141 -3.326667 5 C pz 215 3.252079 7 Cl pz
Vector 92 Occ=0.000000D+00 E= 3.364076D-01
MO Center= -1.0D+00, -2.9D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.184797 5 C s 14 8.948660 1 O s
80 -6.330702 3 O s 249 -6.096498 8 Cl s
50 3.806297 2 S pz 109 -3.270740 4 O s
139 2.931993 5 C px 212 -2.457090 7 Cl s
10 -2.179703 1 O s 175 -2.177739 6 Cl s
Vector 93 Occ=0.000000D+00 E= 3.383956D-01
MO Center= 4.5D-01, 3.3D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.783809 3 O s 51 -5.860044 2 S s
140 -4.526519 5 C py 139 3.867604 5 C px
175 3.428661 6 Cl s 49 2.489188 2 S py
212 2.359049 7 Cl s 233 -2.365170 8 Cl s
83 -2.282432 3 O pz 138 -2.202752 5 C s
Vector 94 Occ=0.000000D+00 E= 3.505887D-01
MO Center= -4.6D-02, 5.0D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.065754 5 C s 175 -8.534543 6 Cl s
14 -4.012354 1 O s 50 -3.847048 2 S pz
267 3.025034 9 H s 80 -2.769640 3 O s
178 -2.707114 6 Cl pz 159 2.519377 6 Cl s
139 -2.460055 5 C px 140 2.401031 5 C py
Vector 95 Occ=0.000000D+00 E= 3.584023D-01
MO Center= -8.6D-03, 3.4D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.720266 5 C s 212 -16.594653 7 Cl s
175 -13.167499 6 Cl s 139 -9.800891 5 C px
109 -8.797729 4 O s 140 8.469674 5 C py
141 5.240225 5 C pz 14 -4.591508 1 O s
249 4.454448 8 Cl s 134 -3.937174 5 C s
Vector 96 Occ=0.000000D+00 E= 3.772293D-01
MO Center= 3.9D-01, -5.1D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.255101 5 C s 51 -6.321569 2 S s
80 5.386913 3 O s 249 -4.893362 8 Cl s
109 -3.343689 4 O s 134 2.968822 5 C s
14 2.462078 1 O s 233 2.374730 8 Cl s
135 -2.169651 5 C px 139 2.155219 5 C px
Vector 97 Occ=0.000000D+00 E= 3.857474D-01
MO Center= -4.8D-01, 3.0D-01, 7.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.610421 5 C s 134 8.406492 5 C s
212 -6.982909 7 Cl s 249 -4.096439 8 Cl s
141 3.409707 5 C pz 109 -3.095532 4 O s
80 -2.845219 3 O s 267 2.436027 9 H s
130 -2.402010 5 C s 159 -2.230363 6 Cl s
Vector 98 Occ=0.000000D+00 E= 3.950788D-01
MO Center= 1.7D-01, 8.4D-02, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.681893 5 C s 175 -14.731692 6 Cl s
109 -9.805141 4 O s 134 9.492770 5 C s
212 -8.517337 7 Cl s 139 -7.223024 5 C px
140 5.213064 5 C py 196 -3.604959 7 Cl s
233 -2.811803 8 Cl s 80 2.469245 3 O s
Vector 99 Occ=0.000000D+00 E= 4.011308D-01
MO Center= -2.3D-01, 2.7D-01, -3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.624934 5 C s 212 -9.907049 7 Cl s
175 -6.445352 6 Cl s 14 -5.558588 1 O s
139 -5.042795 5 C px 141 4.290395 5 C pz
109 -3.900844 4 O s 50 -2.909891 2 S pz
140 2.613434 5 C py 134 2.397922 5 C s
Vector 100 Occ=0.000000D+00 E= 4.078055D-01
MO Center= 9.0D-02, 3.7D-01, 6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.872184 5 C s 212 -5.465416 7 Cl s
175 -4.832614 6 Cl s 139 -3.665702 5 C px
80 -2.325741 3 O s 109 -2.232049 4 O s
211 1.810743 7 Cl pz 140 1.716054 5 C py
14 1.277942 1 O s 134 -1.260297 5 C s
Vector 101 Occ=0.000000D+00 E= 4.244263D-01
MO Center= 1.7D+00, -2.5D-02, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.766842 7 Cl s 248 1.598355 8 Cl pz
80 -1.451754 3 O s 137 -1.377681 5 C pz
139 -1.202122 5 C px 233 1.174395 8 Cl s
249 1.154344 8 Cl s 212 -1.143426 7 Cl s
134 -1.033908 5 C s 209 0.979213 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.274779D-01
MO Center= 1.7D+00, 1.3D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.497285 5 C s 249 -3.338021 8 Cl s
14 2.330090 1 O s 159 -2.237395 6 Cl s
139 1.941337 5 C px 51 -1.678950 2 S s
247 -1.575232 8 Cl py 109 -1.465373 4 O s
233 -1.317226 8 Cl s 134 1.307863 5 C s
Vector 103 Occ=0.000000D+00 E= 4.349490D-01
MO Center= 1.1D+00, 4.2D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.958659 5 C s 249 -3.815045 8 Cl s
138 3.711987 5 C s 139 2.619534 5 C px
267 1.218643 9 H s 130 -1.188232 5 C s
212 -1.139115 7 Cl s 172 -1.119970 6 Cl px
110 -0.818997 4 O px 210 -0.819437 7 Cl py
Vector 104 Occ=0.000000D+00 E= 4.362164D-01
MO Center= 1.2D+00, 4.3D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.984674 5 C s 249 -1.921762 8 Cl s
139 1.701331 5 C px 209 -1.234502 7 Cl px
80 -1.162531 3 O s 252 -1.150140 8 Cl pz
213 1.071384 7 Cl px 51 0.941489 2 S s
246 0.861935 8 Cl px 35 -0.809729 2 S s
Vector 105 Occ=0.000000D+00 E= 4.382306D-01
MO Center= 5.8D-01, 5.4D-01, -5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.529112 8 Cl s 110 1.774791 4 O px
51 1.669248 2 S s 246 -1.272232 8 Cl px
135 -1.249874 5 C px 136 1.239828 5 C py
35 1.233572 2 S s 134 -1.180401 5 C s
174 -1.160238 6 Cl pz 196 -1.157214 7 Cl s
Vector 106 Occ=0.000000D+00 E= 4.449358D-01
MO Center= 6.4D-01, 1.1D+00, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 2.847682 8 Cl s 134 -2.036453 5 C s
139 -2.027582 5 C px 212 -1.732912 7 Cl s
210 1.254239 7 Cl py 80 -1.245510 3 O s
14 -1.087335 1 O s 173 -1.073694 6 Cl py
137 1.043085 5 C pz 109 0.990774 4 O s
Vector 107 Occ=0.000000D+00 E= 4.567046D-01
MO Center= 2.7D-01, 3.8D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.644119 8 Cl s 139 -7.057060 5 C px
138 -6.493428 5 C s 14 -5.921132 1 O s
35 4.669225 2 S s 134 -4.277755 5 C s
80 -3.797802 3 O s 49 -3.363771 2 S py
48 -2.344273 2 S px 109 2.280110 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697851D-01
MO Center= 6.1D-01, 2.9D-01, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.374886 8 Cl s 139 -5.144066 5 C px
138 -4.686326 5 C s 80 -4.466009 3 O s
134 -2.671511 5 C s 267 2.611474 9 H s
196 1.699019 7 Cl s 109 1.650623 4 O s
49 -1.600736 2 S py 111 1.515905 4 O py
Vector 109 Occ=0.000000D+00 E= 4.778763D-01
MO Center= 1.1D+00, 6.6D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.313940 6 Cl s 35 3.423925 2 S s
212 3.325052 7 Cl s 138 -3.286954 5 C s
249 -3.152050 8 Cl s 80 -2.981005 3 O s
140 -2.751688 5 C py 159 -2.175754 6 Cl s
51 -1.947721 2 S s 233 1.918521 8 Cl s
Vector 110 Occ=0.000000D+00 E= 4.870817D-01
MO Center= 3.8D-01, -1.2D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.958260 1 O s 139 3.495833 5 C px
80 -3.446413 3 O s 249 -2.972931 8 Cl s
35 -2.918052 2 S s 175 2.917600 6 Cl s
50 2.697692 2 S pz 267 2.519007 9 H s
212 -2.093411 7 Cl s 109 1.892618 4 O s
Vector 111 Occ=0.000000D+00 E= 4.897569D-01
MO Center= 4.2D-01, 2.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.037521 5 C s 212 -10.510316 7 Cl s
175 -8.729062 6 Cl s 140 7.520038 5 C py
249 5.398325 8 Cl s 80 -5.138916 3 O s
14 -4.343125 1 O s 139 -4.251091 5 C px
134 -3.639226 5 C s 233 -3.244255 8 Cl s
Vector 112 Occ=0.000000D+00 E= 4.971169D-01
MO Center= 5.1D-01, -1.3D-02, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.697893 6 Cl s 14 2.923891 1 O s
35 2.695401 2 S s 50 2.621498 2 S pz
109 -2.419278 4 O s 80 -2.192793 3 O s
267 -1.979543 9 H s 212 -1.496678 7 Cl s
82 -1.398030 3 O py 110 1.383302 4 O px
Vector 113 Occ=0.000000D+00 E= 5.197479D-01
MO Center= -6.5D-01, -2.7D-01, 2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.441845 5 C s 51 -10.796497 2 S s
212 -9.388687 7 Cl s 139 -7.080231 5 C px
175 -6.976224 6 Cl s 35 -6.255310 2 S s
159 -5.093198 6 Cl s 140 4.608282 5 C py
267 3.790013 9 H s 196 -3.333328 7 Cl s
center of mass
--------------
x = -0.06860251 y = 0.01636044 z = -0.07170196
moments of inertia (a.u.)
------------------
1385.545885345296 -437.566716769931 28.610403029789
-437.566716769931 2579.738369735105 53.368593068481
28.610403029789 53.368593068481 2534.788286572139
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.457240 5.827294 5.827294 -12.111827
1 0 1 0 -0.357212 0.939293 0.939293 -2.235798
1 0 0 1 0.498392 3.272110 3.272110 -6.045829
2 2 0 0 -53.585910 -491.865328 -491.865328 930.144745
2 1 1 0 0.609915 -113.275528 -113.275528 227.160971
2 1 0 1 -2.698422 7.170254 7.170254 -17.038929
2 0 2 0 -50.973670 -194.601953 -194.601953 338.230236
2 0 1 1 -2.591739 13.893242 13.893242 -30.378222
2 0 0 2 -56.576223 -204.562701 -204.562701 352.549179
Line search:
step= 1.00 grad=-1.0D-04 hess= 5.9D-05 energy= -2043.316268 mode=downhill
new step= 0.87 predicted energy= -2043.316269
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.48121036 -1.07901941 -1.19693061
2 S 16.0000 -1.92073264 -0.39218719 -0.05619754
3 O 8.0000 -2.15643910 -1.30529380 1.26073065
4 O 8.0000 -0.16817568 -0.80922938 -0.21036022
5 C 6.0000 0.74064177 0.16871962 -0.08670550
6 Cl 17.0000 0.45955749 1.52319277 -1.27883748
7 Cl 17.0000 0.74091260 0.90726991 1.58191956
8 Cl 17.0000 2.35043349 -0.56078236 -0.40091711
9 H 1.0000 -2.12402165 -2.24699546 1.02423101
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.4234441407
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.2702432323 -2.4064681484 -6.1054016536
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 308.1
Time prior to 1st pass: 308.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3161613861 -2.83D+03 1.81D-04 5.37D-04 309.1
d= 0,ls=0.0,diis 2 -2043.3162656691 -1.04D-04 3.57D-05 1.89D-05 310.1
d= 0,ls=0.0,diis 3 -2043.3162608155 4.85D-06 2.19D-05 7.44D-05 311.1
d= 0,ls=0.0,diis 4 -2043.3162679520 -7.14D-06 5.78D-06 2.26D-06 312.1
d= 0,ls=0.0,diis 5 -2043.3162681478 -1.96D-07 1.76D-06 2.26D-07 313.2
Total DFT energy = -2043.316268147761
One electron energy = -4376.748494993437
Coulomb energy = 1693.025458241585
Exchange-Corr. energy = -142.016675536595
Nuclear repulsion energy = 782.423444140686
Numeric. integr. density = 97.999999492970
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.094037D+00
MO Center= -1.9D+00, -3.9D-01, -5.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.668587 2 S py 37 0.358108 2 S py
41 0.228568 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174046D+00
MO Center= -1.7D+00, -9.3D-01, 3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331788 2 S s 72 0.296437 3 O s
6 0.262371 1 O s 101 0.221047 4 O s
33 -0.184132 2 S s 76 0.182293 3 O s
10 0.167157 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113546D+00
MO Center= -4.4D-01, -6.5D-01, -5.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426374 4 O s 105 0.275441 4 O s
130 0.228572 5 C s 72 -0.219411 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079217D+00
MO Center= -2.2D+00, -1.1D+00, -2.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387198 1 O s 72 -0.375403 3 O s
76 -0.226978 3 O s 10 0.217818 1 O s
Vector 28 Occ=2.000000D+00 E=-9.182836D-01
MO Center= 9.5D-01, 3.1D-01, -8.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348469 8 Cl s 158 0.308064 6 Cl s
195 0.306863 7 Cl s 130 0.267437 5 C s
101 -0.201641 4 O s 231 -0.197276 8 Cl s
157 -0.172787 6 Cl s 194 -0.171622 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.526611D-01
MO Center= 1.5D+00, 1.8D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.549034 8 Cl s 158 -0.348172 6 Cl s
231 -0.302091 8 Cl s 195 -0.276551 7 Cl s
157 0.193560 6 Cl s 233 0.193269 8 Cl s
230 -0.166803 8 Cl s 194 0.153652 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.471357D-01
MO Center= 6.3D-01, 1.0D+00, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.522600 7 Cl s 158 0.477026 6 Cl s
194 0.290808 7 Cl s 157 -0.265664 6 Cl s
196 -0.202118 7 Cl s 159 0.186043 6 Cl s
193 0.160746 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.527620D-01
MO Center= -1.4D+00, -8.2D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485927 2 S s 33 -0.234694 2 S s
6 -0.221591 1 O s 10 -0.171113 1 O s
232 0.168111 8 Cl s 74 0.156943 3 O py
35 0.154728 2 S s
Vector 32 Occ=2.000000D+00 E=-6.583505D-01
MO Center= -5.3D-01, -5.5D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318353 5 C s 232 -0.198021 8 Cl s
74 0.171010 3 O py 102 0.166240 4 O px
195 -0.160118 7 Cl s 45 -0.152185 2 S px
Vector 33 Occ=2.000000D+00 E=-5.857219D-01
MO Center= -5.0D-01, -9.0D-02, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.287195 5 C s 130 0.273426 5 C s
158 -0.195280 6 Cl s 34 0.171643 2 S s
74 -0.171337 3 O py 195 -0.153351 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.489341D-01
MO Center= -1.1D+00, -4.9D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.244879 5 C s 10 0.233705 1 O s
34 -0.212631 2 S s 6 0.172622 1 O s
35 -0.153362 2 S s
Vector 35 Occ=2.000000D+00 E=-5.364851D-01
MO Center= -7.0D-01, -7.0D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.198352 5 C s 46 0.195664 2 S py
10 0.168439 1 O s 243 0.158561 8 Cl px
9 -0.150604 1 O pz 233 0.150520 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.183032D-01
MO Center= 3.2D-01, 2.0D-01, 2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.230087 5 C pz 104 0.199074 4 O pz
170 0.177726 6 Cl py 108 0.174862 4 O pz
208 -0.156695 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.020001D-01
MO Center= -7.0D-01, -5.9D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.211064 3 O pz 46 0.190679 2 S py
243 -0.164124 8 Cl px 79 0.163186 3 O pz
131 0.159218 5 C px 76 0.154976 3 O s
Vector 38 Occ=2.000000D+00 E=-4.575013D-01
MO Center= -7.6D-01, -5.4D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.259861 5 C s 105 -0.191382 4 O s
73 0.187698 3 O px 45 0.171607 2 S px
77 0.167578 3 O px 243 -0.164014 8 Cl px
208 0.160264 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.411341D-01
MO Center= -2.1D+00, -8.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.267053 1 O px 11 0.224610 1 O px
46 -0.209324 2 S py 3 0.180919 1 O px
Vector 40 Occ=2.000000D+00 E=-4.161488D-01
MO Center= -1.1D+00, -7.2D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.279619 3 O px 77 0.260500 3 O px
69 0.192313 3 O px 138 0.190440 5 C s
Vector 41 Occ=2.000000D+00 E=-3.928289D-01
MO Center= -5.3D-01, -4.1D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.221298 5 C s 244 -0.176306 8 Cl py
9 -0.168519 1 O pz 104 -0.163224 4 O pz
169 -0.158467 6 Cl px 108 -0.156550 4 O pz
13 -0.154402 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.721671D-01
MO Center= 6.0D-01, -7.2D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.325851 7 Cl px 197 -0.204608 7 Cl px
209 0.200414 7 Cl px 245 0.201308 8 Cl pz
243 0.196612 8 Cl px 203 0.154100 7 Cl px
244 0.154013 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667539D-01
MO Center= -3.2D-01, -1.9D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.283064 6 Cl px 245 -0.190640 8 Cl pz
172 0.179912 6 Cl px 160 -0.176988 6 Cl px
244 0.156394 8 Cl py 9 -0.152071 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614020D-01
MO Center= 5.1D-01, 9.7D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.355369 7 Cl py 170 0.319165 6 Cl py
198 -0.221362 7 Cl py 210 0.215091 7 Cl py
161 -0.199221 6 Cl py 173 0.190301 6 Cl py
171 0.179156 6 Cl pz 204 0.166795 7 Cl py
167 0.150170 6 Cl py
Vector 45 Occ=2.000000D+00 E=-3.481534D-01
MO Center= 3.5D-01, -4.2D-02, -9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.248981 8 Cl pz 208 0.245392 7 Cl pz
104 0.233233 4 O pz 171 0.233317 6 Cl pz
108 0.230701 4 O pz 248 0.166978 8 Cl pz
100 0.161040 4 O pz 199 -0.157054 7 Cl pz
236 -0.154185 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.329101D-01
MO Center= 1.7D-02, 2.5D-01, -3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.322907 6 Cl px 244 -0.255358 8 Cl py
172 0.219649 6 Cl px 206 0.219562 7 Cl px
160 -0.199246 6 Cl px 35 0.182998 2 S s
8 -0.172842 1 O py 12 -0.170678 1 O py
247 -0.167672 8 Cl py 34 0.161873 2 S s
Vector 47 Occ=2.000000D+00 E=-3.288225D-01
MO Center= 5.4D-01, -4.1D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.331157 8 Cl py 247 0.220728 8 Cl py
243 0.216544 8 Cl px 235 -0.203241 8 Cl py
35 0.201336 2 S s 206 -0.165980 7 Cl px
8 -0.153908 1 O py 241 0.154625 8 Cl py
12 -0.153589 1 O py 106 0.153872 4 O px
Vector 48 Occ=2.000000D+00 E=-3.250634D-01
MO Center= 5.5D-01, 5.5D-01, 6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.273406 7 Cl px 169 -0.237123 6 Cl px
245 -0.213501 8 Cl pz 207 0.206503 7 Cl py
209 0.190628 7 Cl px 170 -0.175782 6 Cl py
108 0.169321 4 O pz 197 -0.168282 7 Cl px
172 -0.165627 6 Cl px 104 0.160564 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.175487D-01
MO Center= 1.1D+00, 7.2D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.309920 8 Cl pz 207 0.288149 7 Cl py
171 -0.268920 6 Cl pz 248 0.213405 8 Cl pz
170 -0.199955 6 Cl py 210 0.197026 7 Cl py
206 -0.192145 7 Cl px 236 -0.188720 8 Cl pz
174 -0.187544 6 Cl pz 198 -0.176173 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.453936D-02
MO Center= -1.4D+00, -2.2D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.324162 5 C s 48 -0.757763 2 S px
175 -0.614014 6 Cl s 212 -0.599434 7 Cl s
45 -0.506801 2 S px 80 -0.401095 3 O s
109 0.362174 4 O s 140 0.342252 5 C py
42 -0.245945 2 S px 110 -0.230460 4 O px
Vector 51 Occ=0.000000D+00 E=-6.775583D-02
MO Center= 1.1D+00, 3.7D-01, -6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.017396 5 C s 249 -1.515821 8 Cl s
175 -1.360194 6 Cl s 212 -1.313458 7 Cl s
134 0.752181 5 C s 139 0.594456 5 C px
140 0.490914 5 C py 130 0.474876 5 C s
215 0.449414 7 Cl pz 250 0.437187 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.082173D-02
MO Center= -1.4D+00, -8.0D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.979638 7 Cl s 50 0.793906 2 S pz
80 -0.735016 3 O s 14 0.699496 1 O s
268 0.657002 9 H s 51 -0.602366 2 S s
141 -0.566548 5 C pz 138 -0.542458 5 C s
267 0.426638 9 H s 249 -0.378806 8 Cl s
Vector 53 Occ=0.000000D+00 E=-1.800045D-02
MO Center= -2.8D-01, -1.0D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.494076 6 Cl s 249 -1.247533 8 Cl s
139 0.908417 5 C px 140 -0.836725 5 C py
138 -0.633762 5 C s 268 0.557788 9 H s
177 -0.477364 6 Cl py 109 0.454781 4 O s
178 0.433517 6 Cl pz 14 -0.418091 1 O s
Vector 54 Occ=0.000000D+00 E=-1.501245D-02
MO Center= -2.0D-01, -9.8D-01, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.398993 5 C s 212 -1.272166 7 Cl s
249 1.250093 8 Cl s 139 -0.909708 5 C px
268 0.875999 9 H s 175 -0.813574 6 Cl s
109 -0.696365 4 O s 140 0.659935 5 C py
215 0.567229 7 Cl pz 141 0.454950 5 C pz
Vector 55 Occ=0.000000D+00 E=-1.929167D-03
MO Center= -9.6D-01, 1.7D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.263568 7 Cl s 249 -1.028209 8 Cl s
14 -0.911765 1 O s 50 -0.881693 2 S pz
141 -0.884202 5 C pz 80 0.701179 3 O s
175 -0.665598 6 Cl s 138 0.659617 5 C s
268 0.632864 9 H s 139 0.619786 5 C px
Vector 56 Occ=0.000000D+00 E= 1.546766D-02
MO Center= 2.5D-01, 8.6D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.151400 8 Cl s 139 -2.363200 5 C px
51 -1.946405 2 S s 138 -1.568086 5 C s
140 1.509323 5 C py 250 -1.172158 8 Cl px
175 -1.037037 6 Cl s 134 0.987812 5 C s
53 -0.681410 2 S py 212 -0.643005 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.890322D-02
MO Center= -1.4D+00, -6.0D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.385299 5 C s 139 -2.080835 5 C px
249 1.843608 8 Cl s 175 -1.809492 6 Cl s
35 1.469117 2 S s 52 -1.443723 2 S px
212 -0.983272 7 Cl s 109 -0.952346 4 O s
49 -0.921794 2 S py 140 0.856434 5 C py
Vector 58 Occ=0.000000D+00 E= 3.252045D-02
MO Center= -4.5D-01, -2.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.329310 2 S s 268 -0.759217 9 H s
14 -0.741993 1 O s 140 -0.651902 5 C py
52 0.632730 2 S px 35 0.608273 2 S s
48 -0.536233 2 S px 250 0.486883 8 Cl px
53 -0.467829 2 S py 54 -0.450999 2 S pz
Vector 59 Occ=0.000000D+00 E= 4.821180D-02
MO Center= 6.5D-01, 2.7D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.124772 7 Cl s 138 -1.782993 5 C s
215 -1.393302 7 Cl pz 175 -1.371940 6 Cl s
178 -0.903114 6 Cl pz 141 -0.876660 5 C pz
51 0.804190 2 S s 54 -0.711689 2 S pz
177 0.703055 6 Cl py 80 -0.587228 3 O s
Vector 60 Occ=0.000000D+00 E= 5.678840D-02
MO Center= -3.6D-02, 4.5D-01, -4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.816878 7 Cl s 249 -1.636483 8 Cl s
52 -1.316915 2 S px 139 1.025740 5 C px
250 1.022692 8 Cl px 48 0.989417 2 S px
177 -0.924203 6 Cl py 175 0.905862 6 Cl s
215 -0.841078 7 Cl pz 109 -0.810723 4 O s
Vector 61 Occ=0.000000D+00 E= 6.470406D-02
MO Center= 5.8D-01, -2.0D-01, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.020699 5 C s 51 -5.532661 2 S s
139 -4.091387 5 C px 175 -2.966062 6 Cl s
52 -2.039361 2 S px 212 -1.711498 7 Cl s
249 1.413373 8 Cl s 14 1.120995 1 O s
80 1.104248 3 O s 268 1.026637 9 H s
Vector 62 Occ=0.000000D+00 E= 7.042390D-02
MO Center= -7.9D-01, -7.6D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.116050 2 S s 138 -3.808559 5 C s
53 -2.025578 2 S py 249 1.884200 8 Cl s
268 -1.802755 9 H s 14 -1.124968 1 O s
80 -1.098183 3 O s 212 0.794637 7 Cl s
139 -0.760497 5 C px 110 0.702707 4 O px
Vector 63 Occ=0.000000D+00 E= 7.866126D-02
MO Center= -4.8D-01, 1.8D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.530730 5 C s 175 -4.040414 6 Cl s
140 3.888215 5 C py 212 -2.278929 7 Cl s
51 -2.085791 2 S s 134 -1.554983 5 C s
215 1.477040 7 Cl pz 178 -1.407305 6 Cl pz
54 -1.263197 2 S pz 52 -0.827385 2 S px
Vector 64 Occ=0.000000D+00 E= 8.363614D-02
MO Center= -8.7D-01, 2.7D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.305810 2 S s 53 -2.085414 2 S py
140 1.900778 5 C py 54 1.815171 2 S pz
268 -1.773715 9 H s 14 -1.453979 1 O s
175 -1.449773 6 Cl s 50 -1.178583 2 S pz
139 1.014039 5 C px 134 -0.891155 5 C s
Vector 65 Occ=0.000000D+00 E= 9.235133D-02
MO Center= -2.2D-01, -4.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.178090 5 C s 51 -5.078582 2 S s
175 -2.625522 6 Cl s 52 -2.136054 2 S px
80 1.923932 3 O s 249 -1.627825 8 Cl s
141 -1.607303 5 C pz 267 -1.363262 9 H s
268 1.236459 9 H s 14 1.153863 1 O s
Vector 66 Occ=0.000000D+00 E= 1.003844D-01
MO Center= 4.8D-01, -1.5D-01, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.899318 7 Cl s 141 2.713433 5 C pz
138 1.829098 5 C s 175 1.767669 6 Cl s
268 -1.503487 9 H s 53 -1.258051 2 S py
139 -1.066895 5 C px 51 0.922990 2 S s
249 0.920227 8 Cl s 109 -0.904887 4 O s
Vector 67 Occ=0.000000D+00 E= 1.078706D-01
MO Center= 7.7D-01, 3.2D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.852274 5 C s 249 -8.617200 8 Cl s
139 7.764624 5 C px 212 -6.997601 7 Cl s
51 4.135949 2 S s 141 3.283649 5 C pz
250 1.869413 8 Cl px 140 1.815028 5 C py
213 -1.786441 7 Cl px 215 1.670837 7 Cl pz
Vector 68 Occ=0.000000D+00 E= 1.083264D-01
MO Center= 6.1D-01, 1.5D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.938848 5 C pz 139 5.878355 5 C px
51 5.696662 2 S s 249 -5.359184 8 Cl s
175 -4.761445 6 Cl s 212 3.542271 7 Cl s
140 2.140892 5 C py 52 1.966535 2 S px
54 1.908660 2 S pz 252 1.483013 8 Cl pz
Vector 69 Occ=0.000000D+00 E= 1.128334D-01
MO Center= 1.3D+00, 3.5D-01, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.936270 5 C s 212 -7.347352 7 Cl s
175 -6.978475 6 Cl s 140 3.886973 5 C py
215 2.773013 7 Cl pz 178 -2.163418 6 Cl pz
51 -2.001918 2 S s 177 1.663850 6 Cl py
249 -1.646331 8 Cl s 139 -1.503177 5 C px
Vector 70 Occ=0.000000D+00 E= 1.198095D-01
MO Center= 5.4D-01, 2.5D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.294700 5 C s 212 -9.443072 7 Cl s
249 -5.512697 8 Cl s 141 4.589223 5 C pz
139 3.678736 5 C px 51 2.450245 2 S s
140 2.416856 5 C py 175 -2.115623 6 Cl s
215 1.968148 7 Cl pz 252 -1.650913 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.228974D-01
MO Center= 6.9D-01, 9.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.269992 5 C pz 212 -2.808168 7 Cl s
175 2.414284 6 Cl s 214 2.136882 7 Cl py
177 -1.753373 6 Cl py 51 -1.320137 2 S s
178 -1.093799 6 Cl pz 140 -1.050233 5 C py
138 1.035710 5 C s 213 -1.024256 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.283131D-01
MO Center= 1.5D-01, 7.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.169509 5 C s 175 -12.903213 6 Cl s
212 -6.797830 7 Cl s 140 6.443732 5 C py
51 2.991501 2 S s 139 -2.978913 5 C px
177 2.740133 6 Cl py 215 2.446243 7 Cl pz
178 -2.369856 6 Cl pz 141 -2.091654 5 C pz
Vector 73 Occ=0.000000D+00 E= 1.379738D-01
MO Center= 4.7D-01, -1.1D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.312858 5 C s 249 -13.333992 8 Cl s
212 -7.112998 7 Cl s 175 -5.896734 6 Cl s
139 5.541457 5 C px 250 3.475867 8 Cl px
109 -2.558440 4 O s 140 -2.079583 5 C py
177 1.772398 6 Cl py 176 -1.761083 6 Cl px
Vector 74 Occ=0.000000D+00 E= 1.483076D-01
MO Center= 8.9D-01, 1.2D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.024773 2 S s 138 -2.870654 5 C s
141 2.242690 5 C pz 139 -2.003957 5 C px
233 1.927006 8 Cl s 175 1.827903 6 Cl s
140 1.606533 5 C py 251 -1.418291 8 Cl py
35 1.340197 2 S s 196 -1.304593 7 Cl s
Vector 75 Occ=0.000000D+00 E= 1.514564D-01
MO Center= -1.1D-01, -1.3D-01, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -12.814150 8 Cl s 138 12.598690 5 C s
139 4.881202 5 C px 140 -3.842083 5 C py
250 3.540911 8 Cl px 141 -3.142945 5 C pz
51 -2.873948 2 S s 14 2.081880 1 O s
175 1.785283 6 Cl s 178 1.697253 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.748641D-01
MO Center= -4.2D-01, 3.2D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.526508 7 Cl s 141 -6.989682 5 C pz
138 -4.875451 5 C s 249 -4.608197 8 Cl s
175 -4.535538 6 Cl s 215 -4.185123 7 Cl pz
140 -3.360303 5 C py 51 -3.068625 2 S s
196 -2.521446 7 Cl s 139 2.258406 5 C px
Vector 77 Occ=0.000000D+00 E= 1.827429D-01
MO Center= -1.1D+00, -1.1D+00, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.179221 5 C s 249 -14.528244 8 Cl s
139 6.647654 5 C px 51 -5.057955 2 S s
175 -3.945680 6 Cl s 250 3.555969 8 Cl px
35 -2.870036 2 S s 14 2.206879 1 O s
251 -2.057454 8 Cl py 141 -1.932571 5 C pz
Vector 78 Occ=0.000000D+00 E= 1.930503D-01
MO Center= -8.2D-01, 2.8D-02, 8.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.125352 5 C s 175 -10.169558 6 Cl s
140 5.673804 5 C py 35 -3.740832 2 S s
212 -3.320542 7 Cl s 80 2.934959 3 O s
139 2.929515 5 C px 14 2.701134 1 O s
178 -2.073567 6 Cl pz 177 1.767828 6 Cl py
Vector 79 Occ=0.000000D+00 E= 2.015249D-01
MO Center= -2.0D-01, 6.0D-02, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.505897 5 C s 175 -22.748019 6 Cl s
212 -16.633078 7 Cl s 139 -15.100355 5 C px
140 10.486035 5 C py 51 -7.904723 2 S s
109 -7.260391 4 O s 249 6.148519 8 Cl s
178 -4.598682 6 Cl pz 177 4.228595 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.205231D-01
MO Center= -1.3D+00, -7.1D-01, 5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.464365 5 C s 212 -8.129216 7 Cl s
140 5.811139 5 C py 175 -5.134217 6 Cl s
35 2.918599 2 S s 51 -2.898180 2 S s
215 2.135006 7 Cl pz 52 -2.017737 2 S px
134 1.651608 5 C s 80 -1.636730 3 O s
Vector 81 Occ=0.000000D+00 E= 2.309470D-01
MO Center= -1.4D+00, -9.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.635647 5 C s 212 -13.814779 7 Cl s
175 -10.517393 6 Cl s 140 6.120760 5 C py
139 -4.859527 5 C px 134 -4.081959 5 C s
51 -3.498434 2 S s 141 3.470694 5 C pz
215 3.164707 7 Cl pz 178 -2.233458 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.341514D-01
MO Center= -1.2D+00, -6.7D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.918315 5 C s 175 -12.317609 6 Cl s
249 -12.163099 8 Cl s 212 -11.025644 7 Cl s
140 5.759636 5 C py 139 4.763492 5 C px
35 2.942455 2 S s 215 2.758147 7 Cl pz
178 -2.554397 6 Cl pz 109 -2.531608 4 O s
Vector 83 Occ=0.000000D+00 E= 2.423257D-01
MO Center= -1.9D+00, -9.7D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.814344 5 C px 249 -7.601580 8 Cl s
138 -6.234153 5 C s 51 4.658652 2 S s
109 4.466323 4 O s 140 -4.101672 5 C py
175 3.850896 6 Cl s 212 3.607226 7 Cl s
80 3.406903 3 O s 134 -3.156848 5 C s
Vector 84 Occ=0.000000D+00 E= 2.565185D-01
MO Center= -2.1D+00, -1.4D-01, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.711828 5 C s 249 -8.541501 8 Cl s
212 -7.087337 7 Cl s 175 -5.138435 6 Cl s
51 -4.485148 2 S s 110 -4.075111 4 O px
48 -3.696989 2 S px 139 3.339983 5 C px
80 -2.315765 3 O s 50 2.137748 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.677670D-01
MO Center= -1.4D+00, -8.7D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 13.139294 8 Cl s 139 -10.513885 5 C px
51 -7.465989 2 S s 140 5.732836 5 C py
175 -5.755047 6 Cl s 212 -4.524951 7 Cl s
109 4.161746 4 O s 48 -3.828404 2 S px
138 3.601392 5 C s 250 -2.801388 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.789562D-01
MO Center= -1.0D+00, -3.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.779232 7 Cl s 249 -4.929841 8 Cl s
80 4.409285 3 O s 140 -4.342233 5 C py
139 3.866595 5 C px 141 -3.649632 5 C pz
49 2.896234 2 S py 134 2.684871 5 C s
83 -2.178937 3 O pz 54 2.130786 2 S pz
Vector 87 Occ=0.000000D+00 E= 2.875484D-01
MO Center= -1.4D+00, -9.6D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.004474 5 C s 51 -13.320790 2 S s
249 -11.631700 8 Cl s 175 -8.553324 6 Cl s
141 -4.857309 5 C pz 80 4.596006 3 O s
53 3.832029 2 S py 250 3.496831 8 Cl px
14 3.185015 1 O s 109 -2.946125 4 O s
Vector 88 Occ=0.000000D+00 E= 2.929711D-01
MO Center= -5.4D-01, -1.0D+00, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.025487 5 C s 212 -8.608112 7 Cl s
141 7.056832 5 C pz 249 -6.487935 8 Cl s
51 -5.831656 2 S s 14 5.592628 1 O s
175 4.190728 6 Cl s 140 -3.880246 5 C py
50 2.894911 2 S pz 109 -2.432415 4 O s
Vector 89 Occ=0.000000D+00 E= 3.040748D-01
MO Center= -5.6D-01, -2.2D-01, -7.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.578776 5 C s 175 -5.894042 6 Cl s
212 -4.232149 7 Cl s 109 -3.609579 4 O s
80 -3.371349 3 O s 51 3.107387 2 S s
50 2.820592 2 S pz 49 -2.597627 2 S py
110 -2.256734 4 O px 177 1.562547 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.110358D-01
MO Center= -1.3D+00, -8.5D-01, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.296686 5 C s 249 -9.250010 8 Cl s
212 -5.475024 7 Cl s 175 -4.759948 6 Cl s
109 -4.521762 4 O s 267 3.008241 9 H s
250 2.346797 8 Cl px 139 1.834298 5 C px
82 1.791178 3 O py 49 1.687352 2 S py
Vector 91 Occ=0.000000D+00 E= 3.247336D-01
MO Center= -1.0D-01, -1.3D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.922376 5 C s 175 -14.449991 6 Cl s
212 -9.089708 7 Cl s 80 -4.801384 3 O s
140 4.542035 5 C py 139 -4.325496 5 C px
14 -4.040446 1 O s 267 3.733355 9 H s
141 -3.423216 5 C pz 215 3.227369 7 Cl pz
Vector 92 Occ=0.000000D+00 E= 3.365466D-01
MO Center= -9.3D-01, -2.7D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.530113 5 C s 14 8.975874 1 O s
249 -6.535696 8 Cl s 80 -5.471932 3 O s
50 3.583597 2 S pz 109 -3.460209 4 O s
139 3.343662 5 C px 212 -2.469529 7 Cl s
10 -2.168227 1 O s 48 2.142566 2 S px
Vector 93 Occ=0.000000D+00 E= 3.383527D-01
MO Center= 3.9D-01, 6.5D-03, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.095633 3 O s 51 -5.878350 2 S s
140 -4.490584 5 C py 139 3.652938 5 C px
175 3.625352 6 Cl s 138 -3.058150 5 C s
212 2.560293 7 Cl s 49 2.428478 2 S py
50 -2.435887 2 S pz 134 2.381315 5 C s
Vector 94 Occ=0.000000D+00 E= 3.506077D-01
MO Center= -4.9D-02, 4.9D-01, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.487285 5 C s 175 -8.328215 6 Cl s
14 -3.891626 1 O s 50 -3.780030 2 S pz
267 3.073789 9 H s 80 -2.828105 3 O s
178 -2.636752 6 Cl pz 159 2.541130 6 Cl s
139 -2.297783 5 C px 140 2.254270 5 C py
Vector 95 Occ=0.000000D+00 E= 3.586624D-01
MO Center= -1.1D-02, 3.7D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 29.687284 5 C s 212 -16.638455 7 Cl s
175 -13.196698 6 Cl s 139 -9.898323 5 C px
109 -8.701446 4 O s 140 8.432288 5 C py
141 5.333217 5 C pz 14 -4.819938 1 O s
249 4.612600 8 Cl s 134 -3.939381 5 C s
Vector 96 Occ=0.000000D+00 E= 3.771913D-01
MO Center= 4.1D-01, -5.1D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.573380 5 C s 51 -6.252233 2 S s
80 5.447905 3 O s 249 -4.704264 8 Cl s
109 -3.426055 4 O s 134 2.854243 5 C s
233 2.415959 8 Cl s 135 -2.189305 5 C px
14 2.174949 1 O s 175 -2.076085 6 Cl s
Vector 97 Occ=0.000000D+00 E= 3.855072D-01
MO Center= -5.1D-01, 2.9D-01, 6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.016394 5 C s 134 8.137470 5 C s
212 -6.836498 7 Cl s 249 -4.145101 8 Cl s
141 3.483982 5 C pz 80 -2.897254 3 O s
109 -2.884496 4 O s 267 2.466640 9 H s
130 -2.335399 5 C s 159 -2.171175 6 Cl s
Vector 98 Occ=0.000000D+00 E= 3.950473D-01
MO Center= 1.8D-01, 7.3D-02, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.407434 5 C s 175 -14.568171 6 Cl s
109 -9.762498 4 O s 134 9.622946 5 C s
212 -8.314420 7 Cl s 139 -7.065209 5 C px
140 5.142177 5 C py 196 -3.667645 7 Cl s
233 -2.798969 8 Cl s 80 2.411527 3 O s
Vector 99 Occ=0.000000D+00 E= 4.011160D-01
MO Center= -2.5D-01, 2.8D-01, -4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.642530 5 C s 212 -10.536300 7 Cl s
175 -7.442022 6 Cl s 14 -5.689617 1 O s
139 -5.528766 5 C px 109 -4.530718 4 O s
141 4.198155 5 C pz 50 -3.040907 2 S pz
140 2.954823 5 C py 134 2.907817 5 C s
Vector 100 Occ=0.000000D+00 E= 4.078776D-01
MO Center= 1.1D-01, 3.8D-01, 5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.341325 5 C s 212 -5.146337 7 Cl s
175 -4.682332 6 Cl s 139 -3.534990 5 C px
80 -2.202971 3 O s 109 -2.113826 4 O s
211 1.810145 7 Cl pz 140 1.648555 5 C py
14 1.365609 1 O s 134 -1.328484 5 C s
Vector 101 Occ=0.000000D+00 E= 4.242947D-01
MO Center= 1.7D+00, -2.6D-02, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.757160 7 Cl s 248 1.582047 8 Cl pz
80 -1.450672 3 O s 137 -1.344621 5 C pz
249 1.296354 8 Cl s 139 -1.263775 5 C px
233 1.223248 8 Cl s 134 -1.181577 5 C s
212 -1.070217 7 Cl s 209 1.000373 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.274708D-01
MO Center= 1.7D+00, 1.2D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.520717 5 C s 249 -3.348920 8 Cl s
14 2.345200 1 O s 159 -2.234205 6 Cl s
139 1.930900 5 C px 51 -1.657051 2 S s
247 -1.564080 8 Cl py 109 -1.443585 4 O s
134 1.283280 5 C s 233 -1.282330 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.349697D-01
MO Center= 1.1D+00, 4.5D-01, -2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.744495 5 C s 249 -3.619260 8 Cl s
138 3.418113 5 C s 139 2.506084 5 C px
267 1.175228 9 H s 172 -1.140927 6 Cl px
130 -1.130950 5 C s 212 -1.048865 7 Cl s
210 -0.846240 7 Cl py 211 0.810800 7 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.362732D-01
MO Center= 1.2D+00, 4.0D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.184662 5 C s 249 -2.159012 8 Cl s
139 1.933133 5 C px 209 -1.234604 7 Cl px
80 -1.214347 3 O s 252 -1.128085 8 Cl pz
213 1.028489 7 Cl px 51 0.998319 2 S s
246 0.896964 8 Cl px 267 0.866844 9 H s
Vector 105 Occ=0.000000D+00 E= 4.382241D-01
MO Center= 5.8D-01, 5.5D-01, -5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.530307 8 Cl s 110 1.767805 4 O px
51 1.658669 2 S s 246 -1.279693 8 Cl px
135 -1.260311 5 C px 35 1.240942 2 S s
136 1.235496 5 C py 134 -1.196840 5 C s
174 -1.165149 6 Cl pz 196 -1.165687 7 Cl s
Vector 106 Occ=0.000000D+00 E= 4.447101D-01
MO Center= 6.5D-01, 1.1D+00, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.174614 8 Cl s 134 -2.303459 5 C s
139 -2.241123 5 C px 212 -1.684998 7 Cl s
80 -1.319932 3 O s 210 1.235406 7 Cl py
14 -1.224480 1 O s 35 1.135649 2 S s
49 -1.096121 2 S py 138 -1.073983 5 C s
Vector 107 Occ=0.000000D+00 E= 4.567529D-01
MO Center= 2.9D-01, 3.9D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.450959 8 Cl s 139 -6.920721 5 C px
138 -6.367062 5 C s 14 -5.822592 1 O s
35 4.607690 2 S s 134 -4.142598 5 C s
80 -3.724645 3 O s 49 -3.317234 2 S py
48 -2.290758 2 S px 109 2.199892 4 O s
Vector 108 Occ=0.000000D+00 E= 4.699646D-01
MO Center= 6.0D-01, 2.9D-01, 4.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.427437 8 Cl s 139 -5.085172 5 C px
138 -4.934467 5 C s 80 -4.440012 3 O s
134 -2.704326 5 C s 267 2.635565 9 H s
109 1.769951 4 O s 196 1.733062 7 Cl s
49 -1.569809 2 S py 111 1.556290 4 O py
Vector 109 Occ=0.000000D+00 E= 4.779914D-01
MO Center= 1.1D+00, 6.4D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.436874 6 Cl s 138 -3.664366 5 C s
212 3.455479 7 Cl s 35 3.356350 2 S s
249 -3.102902 8 Cl s 80 -3.052680 3 O s
140 -2.893673 5 C py 159 -2.079233 6 Cl s
233 1.933924 8 Cl s 51 -1.907478 2 S s
Vector 110 Occ=0.000000D+00 E= 4.869998D-01
MO Center= 4.6D-01, -9.1D-02, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.879568 3 O s 14 3.598392 1 O s
139 3.230286 5 C px 212 -2.952703 7 Cl s
35 -2.744164 2 S s 50 2.683847 2 S pz
249 -2.539627 8 Cl s 267 2.495747 9 H s
175 2.193253 6 Cl s 109 2.122767 4 O s
Vector 111 Occ=0.000000D+00 E= 4.900617D-01
MO Center= 3.3D-01, 2.4D-01, -9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.736867 5 C s 212 -10.137490 7 Cl s
175 -8.909547 6 Cl s 140 7.470132 5 C py
249 5.631286 8 Cl s 80 -4.855300 3 O s
14 -4.677183 1 O s 139 -4.598425 5 C px
134 -3.560905 5 C s 233 -3.101727 8 Cl s
Vector 112 Occ=0.000000D+00 E= 4.970598D-01
MO Center= 5.1D-01, -8.0D-03, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.746199 6 Cl s 14 2.913466 1 O s
35 2.665995 2 S s 50 2.596491 2 S pz
109 -2.442759 4 O s 80 -2.119117 3 O s
267 -1.990217 9 H s 212 -1.442197 7 Cl s
110 1.402008 4 O px 233 1.394026 8 Cl s
Vector 113 Occ=0.000000D+00 E= 5.199007D-01
MO Center= -6.5D-01, -2.8D-01, 2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.396325 5 C s 51 -10.771922 2 S s
212 -9.418542 7 Cl s 139 -7.122990 5 C px
175 -6.991674 6 Cl s 35 -6.213597 2 S s
159 -5.119267 6 Cl s 140 4.647353 5 C py
267 3.823460 9 H s 196 -3.312925 7 Cl s
center of mass
--------------
x = -0.07029454 y = 0.01452756 z = -0.07229916
moments of inertia (a.u.)
------------------
1385.289248998234 -436.971896406332 27.598258786071
-436.971896406332 2579.028793129481 52.635652328571
27.598258786071 52.635652328571 2533.587525465163
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.454641 5.907801 5.907801 -12.270243
1 0 1 0 -0.354192 1.026138 1.026138 -2.406468
1 0 0 1 0.500775 3.303088 3.303088 -6.105402
2 2 0 0 -53.604474 -491.663976 -491.663976 929.723478
2 1 1 0 0.568586 -113.133244 -113.133244 226.835075
2 1 0 1 -2.694348 6.914371 6.914371 -16.523091
2 0 2 0 -51.012575 -194.499076 -194.499076 337.985577
2 0 1 1 -2.632813 13.684335 13.684335 -30.001483
2 0 0 2 -56.562052 -204.606030 -204.606030 352.650008
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.688808 -2.039051 -2.261871 0.000075 -0.000457 -0.000285
2 S -3.629658 -0.741126 -0.106198 -0.000678 0.001151 0.000090
3 O -4.075079 -2.466648 2.382435 0.000287 -0.000984 -0.000298
4 O -0.317806 -1.529222 -0.397523 0.000425 0.000125 0.000538
5 C 1.399610 0.318834 -0.163850 0.000140 -0.000167 -0.000261
6 Cl 0.868438 2.878417 -2.416652 -0.000191 0.000008 0.000137
7 Cl 1.400122 1.714492 2.989395 -0.000156 -0.000070 -0.000085
8 Cl 4.441675 -1.059725 -0.757623 0.000041 -0.000242 -0.000056
9 H -4.013819 -4.246206 1.935516 0.000056 0.000636 0.000220
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.21 |
----------------------------------------
| WALL | 0.00 | 4.46 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -2043.31626815 -4.4D-05 0.00067 0.00027 0.06150 0.12824 517.5
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 1.44470 0.00041
2 Stretch 2 3 1.61976 0.00008
3 Stretch 2 4 1.80808 0.00031
4 Stretch 3 9 0.97149 -0.00067
5 Stretch 4 5 1.34075 -0.00048
6 Stretch 5 6 1.82614 -0.00005
7 Stretch 5 7 1.82476 -0.00011
8 Stretch 5 8 1.79509 0.00015
9 Bend 1 2 3 108.51271 -0.00011
10 Bend 1 2 4 101.48207 -0.00022
11 Bend 2 3 9 110.10024 0.00004
12 Bend 2 4 5 118.74562 0.00032
13 Bend 3 2 4 94.60847 -0.00067
14 Bend 4 5 6 112.11488 -0.00007
15 Bend 4 5 7 112.31217 -0.00015
16 Bend 4 5 8 107.17598 -0.00016
17 Bend 6 5 7 107.26428 0.00000
18 Bend 6 5 8 108.97706 0.00022
19 Bend 7 5 8 108.92982 0.00018
20 Torsion 1 2 3 9 32.71530 -0.00021
21 Torsion 1 2 4 5 133.07728 0.00014
22 Torsion 2 4 5 6 -56.72402 0.00017
23 Torsion 2 4 5 7 64.14215 0.00001
24 Torsion 2 4 5 8 -176.26207 0.00004
25 Torsion 3 2 4 5 -116.95909 -0.00018
26 Torsion 4 2 3 9 -71.02938 0.00029
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 317.6
Time prior to 1st pass: 317.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3157196623 -2.83D+03 3.98D-04 2.82D-03 318.6
d= 0,ls=0.0,diis 2 -2043.3162723076 -5.53D-04 7.88D-05 1.25D-04 319.6
d= 0,ls=0.0,diis 3 -2043.3162439392 2.84D-05 4.78D-05 4.65D-04 320.7
d= 0,ls=0.0,diis 4 -2043.3162862206 -4.23D-05 1.15D-05 8.67D-06 321.7
d= 0,ls=0.0,diis 5 -2043.3162867964 -5.76D-07 4.52D-06 2.80D-06 322.7
Total DFT energy = -2043.316286796429
One electron energy = -4377.058529127994
Coulomb energy = 1693.181275392798
Exchange-Corr. energy = -142.016701182531
Nuclear repulsion energy = 782.577668121298
Numeric. integr. density = 97.999999476711
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093786D+00
MO Center= -1.9D+00, -3.9D-01, -6.2D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.671220 2 S py 37 0.359519 2 S py
41 0.220562 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174031D+00
MO Center= -1.7D+00, -9.4D-01, 3.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332067 2 S s 72 0.296003 3 O s
6 0.262603 1 O s 101 0.220983 4 O s
33 -0.184345 2 S s 76 0.182117 3 O s
10 0.167449 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113451D+00
MO Center= -4.4D-01, -6.5D-01, -1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426510 4 O s 105 0.275190 4 O s
130 0.228171 5 C s 72 -0.220004 3 O s
Vector 27 Occ=2.000000D+00 E=-1.079047D+00
MO Center= -2.2D+00, -1.1D+00, -2.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387083 1 O s 72 -0.375531 3 O s
76 -0.226813 3 O s 10 0.217703 1 O s
Vector 28 Occ=2.000000D+00 E=-9.186016D-01
MO Center= 9.5D-01, 3.1D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.347868 8 Cl s 158 0.307239 6 Cl s
195 0.307800 7 Cl s 130 0.267869 5 C s
101 -0.201512 4 O s 231 -0.196935 8 Cl s
157 -0.172375 6 Cl s 194 -0.172173 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.526509D-01
MO Center= 1.5D+00, 1.7D-01, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550235 8 Cl s 158 -0.333695 6 Cl s
231 -0.302754 8 Cl s 195 -0.291717 7 Cl s
233 0.193675 8 Cl s 157 0.185499 6 Cl s
230 -0.167170 8 Cl s 194 0.162098 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.473291D-01
MO Center= 6.2D-01, 1.0D+00, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.513653 7 Cl s 158 0.487657 6 Cl s
194 0.285863 7 Cl s 157 -0.271542 6 Cl s
196 -0.198877 7 Cl s 159 0.189859 6 Cl s
193 0.158012 7 Cl s 156 -0.150116 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525888D-01
MO Center= -1.4D+00, -8.1D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485798 2 S s 33 -0.234592 2 S s
6 -0.221472 1 O s 10 -0.171201 1 O s
232 0.168854 8 Cl s 74 0.155706 3 O py
35 0.154564 2 S s
Vector 32 Occ=2.000000D+00 E=-6.583182D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318664 5 C s 232 -0.197867 8 Cl s
74 0.170693 3 O py 102 0.165790 4 O px
195 -0.160444 7 Cl s 45 -0.150303 2 S px
Vector 33 Occ=2.000000D+00 E=-5.856346D-01
MO Center= -4.9D-01, -8.7D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.295958 5 C s 130 0.274244 5 C s
158 -0.194324 6 Cl s 74 -0.171067 3 O py
34 0.170152 2 S s 195 -0.154487 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.487790D-01
MO Center= -1.1D+00, -5.0D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.246396 5 C s 10 0.235669 1 O s
34 -0.213857 2 S s 6 0.174243 1 O s
35 -0.153645 2 S s
Vector 35 Occ=2.000000D+00 E=-5.365707D-01
MO Center= -7.0D-01, -6.9D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197902 2 S py 138 -0.195232 5 C s
10 0.165686 1 O s 243 0.158714 8 Cl px
103 0.150711 4 O py 233 0.151200 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.183547D-01
MO Center= 3.1D-01, 1.9D-01, 9.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.227433 5 C pz 104 0.198713 4 O pz
170 0.177840 6 Cl py 108 0.174357 4 O pz
208 -0.155928 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021311D-01
MO Center= -6.9D-01, -5.8D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.210111 3 O pz 46 0.188383 2 S py
243 -0.163212 8 Cl px 79 0.162242 3 O pz
131 0.157196 5 C px 76 0.155180 3 O s
Vector 38 Occ=2.000000D+00 E=-4.574372D-01
MO Center= -7.3D-01, -5.3D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.266835 5 C s 105 -0.192330 4 O s
73 0.186955 3 O px 45 0.174528 2 S px
77 0.167192 3 O px 243 -0.165537 8 Cl px
208 0.162642 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.412688D-01
MO Center= -2.1D+00, -8.2D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.265256 1 O px 11 0.222710 1 O px
46 -0.212072 2 S py 3 0.179616 1 O px
Vector 40 Occ=2.000000D+00 E=-4.158791D-01
MO Center= -1.1D+00, -7.0D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.274895 3 O px 77 0.255830 3 O px
138 0.193161 5 C s 69 0.189068 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928480D-01
MO Center= -5.6D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.231280 5 C s 244 -0.175671 8 Cl py
9 -0.170904 1 O pz 104 -0.164848 4 O pz
108 -0.158344 4 O pz 169 -0.158473 6 Cl px
13 -0.156650 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.724610D-01
MO Center= 5.9D-01, -7.9D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.325269 7 Cl px 197 -0.204315 7 Cl px
245 0.204324 8 Cl pz 209 0.200064 7 Cl px
243 0.193256 8 Cl px 203 0.153913 7 Cl px
244 0.151924 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667914D-01
MO Center= -2.9D-01, -1.7D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286315 6 Cl px 245 -0.185507 8 Cl pz
172 0.182415 6 Cl px 160 -0.179044 6 Cl px
244 0.160801 8 Cl py 9 -0.153066 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614402D-01
MO Center= 5.0D-01, 9.6D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.357596 7 Cl py 170 0.313469 6 Cl py
198 -0.222777 7 Cl py 210 0.216365 7 Cl py
161 -0.195675 6 Cl py 171 0.186332 6 Cl pz
173 0.186580 6 Cl py 204 0.167894 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.484044D-01
MO Center= 3.4D-01, -4.5D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244777 7 Cl pz 245 0.245898 8 Cl pz
104 0.232921 4 O pz 108 0.230539 4 O pz
171 0.229070 6 Cl pz 248 0.165027 8 Cl pz
100 0.160829 4 O pz 199 -0.156659 7 Cl pz
236 -0.152275 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.325872D-01
MO Center= 1.0D-01, 2.7D-01, -3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.324774 6 Cl px 244 -0.267981 8 Cl py
206 0.225926 7 Cl px 172 0.220654 6 Cl px
160 -0.200331 6 Cl px 35 0.177015 2 S s
247 -0.176177 8 Cl py 8 -0.167619 1 O py
12 -0.165618 1 O py 235 0.165075 8 Cl py
Vector 47 Occ=2.000000D+00 E=-3.288056D-01
MO Center= 5.0D-01, -4.0D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.314568 8 Cl py 243 0.214773 8 Cl px
247 0.209767 8 Cl py 35 0.205653 2 S s
235 -0.193085 8 Cl py 206 -0.175245 7 Cl px
8 -0.155151 1 O py 12 -0.155183 1 O py
106 0.153535 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251174D-01
MO Center= 5.0D-01, 5.2D-01, 8.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.261566 7 Cl px 169 0.238267 6 Cl px
245 0.203867 8 Cl pz 207 -0.201772 7 Cl py
209 -0.182695 7 Cl px 170 0.175966 6 Cl py
172 0.166171 6 Cl px 108 -0.162763 4 O pz
197 0.160950 7 Cl px 104 -0.154313 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.176048D-01
MO Center= 1.1D+00, 7.2D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311844 8 Cl pz 207 0.286886 7 Cl py
171 -0.268561 6 Cl pz 248 0.214660 8 Cl pz
170 -0.196939 6 Cl py 210 0.196262 7 Cl py
206 -0.191155 7 Cl px 236 -0.189909 8 Cl pz
174 -0.187280 6 Cl pz 198 -0.175349 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.343783D-02
MO Center= -1.4D+00, -2.1D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.401372 5 C s 48 -0.760150 2 S px
175 -0.641478 6 Cl s 212 -0.644446 7 Cl s
45 -0.503687 2 S px 80 -0.398936 3 O s
140 0.357826 5 C py 109 0.355625 4 O s
42 -0.244438 2 S px 110 -0.232655 4 O px
Vector 51 Occ=0.000000D+00 E=-6.764355D-02
MO Center= 1.1D+00, 3.6D-01, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.002062 5 C s 249 -1.519260 8 Cl s
175 -1.354217 6 Cl s 212 -1.301774 7 Cl s
134 0.747041 5 C s 139 0.598136 5 C px
140 0.485369 5 C py 130 0.474001 5 C s
215 0.446557 7 Cl pz 250 0.440244 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.113280D-02
MO Center= -1.4D+00, -7.9D-01, 4.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.958385 7 Cl s 50 0.790203 2 S pz
80 -0.734568 3 O s 14 0.687223 1 O s
268 0.654777 9 H s 51 -0.602044 2 S s
141 -0.567629 5 C pz 138 -0.504960 5 C s
267 0.427221 9 H s 249 -0.353653 8 Cl s
Vector 53 Occ=0.000000D+00 E=-1.797870D-02
MO Center= -2.7D-01, -1.0D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.491090 6 Cl s 249 -1.314741 8 Cl s
139 0.939682 5 C px 140 -0.864863 5 C py
138 -0.614153 5 C s 268 0.560147 9 H s
109 0.475101 4 O s 177 -0.476088 6 Cl py
250 0.442404 8 Cl px 178 0.432863 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.507162D-02
MO Center= -2.4D-01, -9.9D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.387985 5 C s 212 -1.278045 7 Cl s
249 1.210544 8 Cl s 139 -0.888629 5 C px
268 0.882107 9 H s 175 -0.755947 6 Cl s
109 -0.681282 4 O s 140 0.625382 5 C py
215 0.574508 7 Cl pz 141 0.471861 5 C pz
Vector 55 Occ=0.000000D+00 E=-1.997896D-03
MO Center= -9.6D-01, 1.9D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.232074 7 Cl s 249 -0.946040 8 Cl s
14 -0.916697 1 O s 50 -0.880278 2 S pz
141 -0.863681 5 C pz 80 0.698342 3 O s
175 -0.681727 6 Cl s 138 0.624016 5 C s
268 0.621538 9 H s 139 0.586686 5 C px
Vector 56 Occ=0.000000D+00 E= 1.554581D-02
MO Center= 2.9D-01, 8.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.167131 8 Cl s 139 -2.375598 5 C px
51 -1.948700 2 S s 138 -1.573791 5 C s
140 1.514347 5 C py 250 -1.184566 8 Cl px
175 -1.031607 6 Cl s 134 0.998572 5 C s
53 -0.688809 2 S py 212 -0.657323 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.890971D-02
MO Center= -1.5D+00, -6.2D-01, -1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.390889 5 C s 139 -2.077428 5 C px
249 1.830143 8 Cl s 175 -1.766149 6 Cl s
35 1.486496 2 S s 52 -1.427824 2 S px
212 -0.998457 7 Cl s 109 -0.955301 4 O s
49 -0.933393 2 S py 140 0.822637 5 C py
Vector 58 Occ=0.000000D+00 E= 3.261010D-02
MO Center= -4.6D-01, -2.9D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.343234 2 S s 268 -0.745030 9 H s
14 -0.730687 1 O s 140 -0.680463 5 C py
52 0.663043 2 S px 35 0.582772 2 S s
48 -0.543782 2 S px 250 0.501043 8 Cl px
53 -0.490045 2 S py 175 0.478206 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.803810D-02
MO Center= 6.5D-01, 2.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.139307 7 Cl s 138 -1.758746 5 C s
215 -1.407728 7 Cl pz 175 -1.351120 6 Cl s
178 -0.900888 6 Cl pz 141 -0.868442 5 C pz
51 0.823012 2 S s 54 -0.716696 2 S pz
177 0.701155 6 Cl py 80 -0.597792 3 O s
Vector 60 Occ=0.000000D+00 E= 5.682665D-02
MO Center= -4.0D-02, 4.6D-01, -5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.812499 7 Cl s 249 -1.660720 8 Cl s
52 -1.317069 2 S px 139 1.073333 5 C px
250 1.026677 8 Cl px 48 1.006783 2 S px
175 0.995970 6 Cl s 177 -0.951210 6 Cl py
51 0.838983 2 S s 215 -0.841729 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.450656D-02
MO Center= 5.9D-01, -1.9D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.177318 5 C s 51 -5.559563 2 S s
139 -4.152003 5 C px 175 -3.031185 6 Cl s
52 -2.049189 2 S px 212 -1.769400 7 Cl s
249 1.442279 8 Cl s 80 1.106759 3 O s
14 1.070420 1 O s 268 1.021802 9 H s
Vector 62 Occ=0.000000D+00 E= 7.034686D-02
MO Center= -7.7D-01, -7.5D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.078240 2 S s 138 -3.917042 5 C s
53 -2.009538 2 S py 249 1.858309 8 Cl s
268 -1.810891 9 H s 14 -1.099660 1 O s
80 -1.101545 3 O s 212 0.827538 7 Cl s
139 -0.746859 5 C px 267 0.699848 9 H s
Vector 63 Occ=0.000000D+00 E= 7.844674D-02
MO Center= -4.9D-01, 1.8D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.510771 5 C s 175 -3.970621 6 Cl s
140 3.755551 5 C py 51 -2.226433 2 S s
212 -2.216697 7 Cl s 134 -1.494365 5 C s
215 1.448077 7 Cl pz 54 -1.363676 2 S pz
178 -1.345064 6 Cl pz 52 -0.866650 2 S px
Vector 64 Occ=0.000000D+00 E= 8.404765D-02
MO Center= -8.4D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.151812 2 S s 140 2.192196 5 C py
53 -2.082611 2 S py 175 -1.867236 6 Cl s
54 1.752406 2 S pz 268 -1.732621 9 H s
14 -1.434412 1 O s 138 1.182178 5 C s
50 -1.137441 2 S pz 134 -0.994613 5 C s
Vector 65 Occ=0.000000D+00 E= 9.238609D-02
MO Center= -2.2D-01, -4.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.338755 5 C s 51 -5.157412 2 S s
175 -2.713479 6 Cl s 52 -2.147727 2 S px
80 1.950275 3 O s 249 -1.640315 8 Cl s
141 -1.613703 5 C pz 267 -1.352192 9 H s
268 1.265256 9 H s 177 1.161235 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004118D-01
MO Center= 4.9D-01, -1.4D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.928327 7 Cl s 141 2.701305 5 C pz
138 1.819425 5 C s 175 1.662878 6 Cl s
268 -1.516935 9 H s 53 -1.276359 2 S py
139 -1.213387 5 C px 249 1.104076 8 Cl s
51 0.960220 2 S s 109 -0.924269 4 O s
Vector 67 Occ=0.000000D+00 E= 1.076950D-01
MO Center= 6.8D-01, 2.8D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.001040 5 C s 249 -8.020165 8 Cl s
212 -7.457695 7 Cl s 139 7.073826 5 C px
141 3.924125 5 C pz 51 3.579890 2 S s
215 1.826753 7 Cl pz 213 -1.738093 7 Cl px
250 1.741440 8 Cl px 140 1.691659 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084555D-01
MO Center= 6.8D-01, 1.8D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.673153 5 C px 249 -6.252096 8 Cl s
51 6.038220 2 S s 141 -5.564715 5 C pz
175 -4.976287 6 Cl s 212 2.814528 7 Cl s
140 2.366739 5 C py 138 2.276263 5 C s
52 2.042707 2 S px 54 1.788633 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.128711D-01
MO Center= 1.3D+00, 3.5D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.747667 5 C s 212 -7.370346 7 Cl s
175 -6.783287 6 Cl s 140 3.786285 5 C py
215 2.773790 7 Cl pz 178 -2.129520 6 Cl pz
51 -2.085553 2 S s 177 1.631195 6 Cl py
139 -1.559301 5 C px 249 -1.556827 8 Cl s
Vector 70 Occ=0.000000D+00 E= 1.196531D-01
MO Center= 5.1D-01, 3.3D-03, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.730316 5 C s 212 -9.181962 7 Cl s
249 -5.498843 8 Cl s 141 4.638139 5 C pz
139 3.707876 5 C px 51 2.337851 2 S s
140 2.158110 5 C py 215 1.894413 7 Cl pz
175 -1.772315 6 Cl s 252 -1.651237 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229150D-01
MO Center= 6.8D-01, 8.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.235843 5 C pz 212 -2.905965 7 Cl s
175 2.240489 6 Cl s 214 2.135165 7 Cl py
177 -1.698928 6 Cl py 138 1.327724 5 C s
51 -1.319937 2 S s 178 -1.129664 6 Cl pz
213 -1.027957 7 Cl px 140 -1.017775 5 C py
Vector 72 Occ=0.000000D+00 E= 1.285045D-01
MO Center= 1.8D-01, 8.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.713900 5 C s 175 -12.987386 6 Cl s
212 -7.075807 7 Cl s 140 6.518886 5 C py
51 3.107923 2 S s 139 -2.859095 5 C px
177 2.786385 6 Cl py 215 2.518599 7 Cl pz
178 -2.349354 6 Cl pz 14 -2.022427 1 O s
Vector 73 Occ=0.000000D+00 E= 1.379542D-01
MO Center= 4.8D-01, -9.7D-02, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.314293 5 C s 249 -13.361180 8 Cl s
212 -7.259284 7 Cl s 175 -5.714754 6 Cl s
139 5.669124 5 C px 250 3.469869 8 Cl px
109 -2.562307 4 O s 140 -2.154649 5 C py
176 -1.789933 6 Cl px 177 1.753954 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.486593D-01
MO Center= 9.5D-01, 7.3D-02, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.811782 8 Cl s 51 2.712369 2 S s
233 2.086986 8 Cl s 175 1.944616 6 Cl s
141 1.882518 5 C pz 251 -1.561477 8 Cl py
250 1.513068 8 Cl px 35 1.309264 2 S s
196 -1.245899 7 Cl s 139 -1.179163 5 C px
Vector 75 Occ=0.000000D+00 E= 1.510288D-01
MO Center= -2.0D-01, -1.4D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.834601 5 C s 249 -12.589658 8 Cl s
139 5.099910 5 C px 140 -4.045313 5 C py
250 3.386657 8 Cl px 51 -3.314894 2 S s
141 -3.304858 5 C pz 14 2.232876 1 O s
52 -1.769665 2 S px 178 1.673709 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.743959D-01
MO Center= -4.2D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.435794 7 Cl s 141 -6.788513 5 C pz
138 -5.946211 5 C s 175 -4.416769 6 Cl s
215 -4.197348 7 Cl pz 249 -3.743744 8 Cl s
140 -3.272823 5 C py 51 -2.660785 2 S s
196 -2.448449 7 Cl s 159 2.180630 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.827229D-01
MO Center= -1.1D+00, -1.1D+00, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 21.070199 5 C s 249 -14.708779 8 Cl s
139 6.644900 5 C px 51 -5.225061 2 S s
175 -4.220916 6 Cl s 250 3.634709 8 Cl px
35 -2.676597 2 S s 141 -2.289577 5 C pz
14 2.079923 1 O s 251 -2.052019 8 Cl py
Vector 78 Occ=0.000000D+00 E= 1.930823D-01
MO Center= -7.6D-01, 5.3D-02, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.488468 5 C s 175 -9.104573 6 Cl s
140 5.320949 5 C py 35 -3.826142 2 S s
139 3.782180 5 C px 80 2.948604 3 O s
212 -2.824242 7 Cl s 14 2.791797 1 O s
178 -1.865159 6 Cl pz 49 1.756332 2 S py
Vector 79 Occ=0.000000D+00 E= 2.022151D-01
MO Center= -2.2D-01, 6.9D-02, -3.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.675616 5 C s 175 -23.193816 6 Cl s
212 -16.549395 7 Cl s 139 -14.967214 5 C px
140 10.674639 5 C py 51 -8.041350 2 S s
109 -7.139679 4 O s 249 6.228993 8 Cl s
178 -4.649467 6 Cl pz 177 4.375191 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.199714D-01
MO Center= -1.3D+00, -7.2D-01, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.972145 5 C s 212 -8.325104 7 Cl s
140 5.741550 5 C py 175 -5.277488 6 Cl s
35 3.040745 2 S s 51 -2.663979 2 S s
215 2.179525 7 Cl pz 52 -1.967804 2 S px
109 -1.688595 4 O s 134 1.649240 5 C s
Vector 81 Occ=0.000000D+00 E= 2.309169D-01
MO Center= -1.3D+00, -9.2D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.963138 5 C s 212 -14.588764 7 Cl s
175 -11.230088 6 Cl s 140 6.401109 5 C py
139 -4.948995 5 C px 134 -3.937424 5 C s
51 -3.801090 2 S s 141 3.632677 5 C pz
215 3.369212 7 Cl pz 178 -2.358334 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.348350D-01
MO Center= -1.2D+00, -8.1D-02, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.278828 5 C s 249 -12.240475 8 Cl s
175 -12.089252 6 Cl s 212 -10.611638 7 Cl s
140 5.544278 5 C py 139 4.865649 5 C px
35 2.885203 2 S s 215 2.660311 7 Cl pz
109 -2.524978 4 O s 178 -2.502924 6 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.435298D-01
MO Center= -1.9D+00, -9.6D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.715329 5 C px 249 -7.627310 8 Cl s
138 -5.469617 5 C s 109 4.556718 4 O s
51 4.402249 2 S s 140 -3.979538 5 C py
80 3.481852 3 O s 212 3.435096 7 Cl s
175 3.365361 6 Cl s 134 -3.177100 5 C s
Vector 84 Occ=0.000000D+00 E= 2.568510D-01
MO Center= -2.1D+00, -1.5D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.095465 5 C s 249 -8.860725 8 Cl s
212 -6.769530 7 Cl s 175 -4.797769 6 Cl s
51 -4.044955 2 S s 110 -3.996109 4 O px
139 3.715580 5 C px 48 -3.487659 2 S px
80 -2.442044 3 O s 50 2.301565 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.678180D-01
MO Center= -1.4D+00, -8.7D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 13.017364 8 Cl s 139 -10.450831 5 C px
51 -7.633649 2 S s 140 5.646264 5 C py
175 -5.661766 6 Cl s 212 -4.396854 7 Cl s
109 4.342040 4 O s 48 -3.993686 2 S px
138 3.658681 5 C s 250 -2.774937 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.790515D-01
MO Center= -1.0D+00, -3.6D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.875247 7 Cl s 249 -5.443947 8 Cl s
80 4.352396 3 O s 139 4.289043 5 C px
140 -4.261839 5 C py 141 -3.870400 5 C pz
49 2.833466 2 S py 134 2.771153 5 C s
109 -2.253429 4 O s 83 -2.177154 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.869088D-01
MO Center= -1.3D+00, -1.0D+00, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.042580 5 C s 51 -13.363815 2 S s
249 -11.324167 8 Cl s 175 -8.219686 6 Cl s
141 -4.910648 5 C pz 80 4.751301 3 O s
53 3.737304 2 S py 250 3.435246 8 Cl px
14 3.063168 1 O s 109 -2.768028 4 O s
Vector 88 Occ=0.000000D+00 E= 2.931349D-01
MO Center= -5.6D-01, -9.9D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.757161 5 C s 212 -8.531079 7 Cl s
141 6.831200 5 C pz 249 -6.719830 8 Cl s
51 -6.347866 2 S s 14 5.625273 1 O s
140 -4.137213 5 C py 175 3.972033 6 Cl s
50 2.875949 2 S pz 110 -2.554467 4 O px
Vector 89 Occ=0.000000D+00 E= 3.038984D-01
MO Center= -5.8D-01, -1.3D-01, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.203702 5 C s 175 -5.843186 6 Cl s
212 -3.543036 7 Cl s 109 -3.236533 4 O s
50 2.949073 2 S pz 80 -2.954493 3 O s
51 2.716138 2 S s 49 -2.593035 2 S py
110 -2.027000 4 O px 177 1.575075 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.105684D-01
MO Center= -1.4D+00, -8.7D-01, -2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.878186 5 C s 249 -8.739764 8 Cl s
212 -5.868001 7 Cl s 175 -5.220914 6 Cl s
109 -4.622880 4 O s 267 2.958008 9 H s
250 2.237885 8 Cl px 14 -1.920866 1 O s
82 1.729280 3 O py 10 1.509140 1 O s
Vector 91 Occ=0.000000D+00 E= 3.248744D-01
MO Center= -7.1D-02, -5.4D-02, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.662195 5 C s 175 -14.761562 6 Cl s
212 -9.466694 7 Cl s 80 -5.743833 3 O s
140 4.708163 5 C py 139 -4.403395 5 C px
267 3.868476 9 H s 141 -3.492719 5 C pz
14 -3.441213 1 O s 215 3.375864 7 Cl pz
Vector 92 Occ=0.000000D+00 E= 3.368120D-01
MO Center= -6.2D-01, -1.8D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.376092 5 C s 14 8.656530 1 O s
249 -7.116968 8 Cl s 139 4.693400 5 C px
109 -3.433588 4 O s 140 -2.790701 5 C py
50 2.742453 2 S pz 80 -2.706011 3 O s
48 2.212500 2 S px 10 -2.049932 1 O s
Vector 93 Occ=0.000000D+00 E= 3.385172D-01
MO Center= 9.7D-02, -9.2D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.770225 3 O s 51 -5.786636 2 S s
138 -5.113707 5 C s 140 -4.045956 5 C py
175 3.789349 6 Cl s 50 -3.157834 2 S pz
134 2.915942 5 C s 212 2.892652 7 Cl s
14 -2.776058 1 O s 139 2.661190 5 C px
Vector 94 Occ=0.000000D+00 E= 3.510496D-01
MO Center= -4.0D-02, 5.1D-01, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.906026 5 C s 175 -8.710862 6 Cl s
14 -4.485684 1 O s 50 -3.928877 2 S pz
267 3.117156 9 H s 80 -2.725983 3 O s
139 -2.731392 5 C px 178 -2.704839 6 Cl pz
159 2.621396 6 Cl s 140 2.492381 5 C py
Vector 95 Occ=0.000000D+00 E= 3.592943D-01
MO Center= -1.7D-02, 3.8D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.931288 5 C s 212 -16.434001 7 Cl s
175 -12.748413 6 Cl s 139 -9.782972 5 C px
109 -8.647440 4 O s 140 8.166852 5 C py
141 5.345588 5 C pz 249 4.662230 8 Cl s
14 -4.612386 1 O s 134 -4.018314 5 C s
Vector 96 Occ=0.000000D+00 E= 3.771230D-01
MO Center= 4.0D-01, -5.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.115156 5 C s 51 -6.244516 2 S s
80 5.579565 3 O s 249 -4.480956 8 Cl s
109 -3.368023 4 O s 134 2.660853 5 C s
233 2.509257 8 Cl s 175 -2.390911 6 Cl s
135 -2.216238 5 C px 111 -2.027063 4 O py
Vector 97 Occ=0.000000D+00 E= 3.852464D-01
MO Center= -5.9D-01, 2.5D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.324373 5 C s 134 7.727737 5 C s
212 -6.589041 7 Cl s 249 -4.397589 8 Cl s
141 3.604771 5 C pz 80 -2.904070 3 O s
109 -2.565049 4 O s 267 2.526107 9 H s
130 -2.221414 5 C s 51 -2.140726 2 S s
Vector 98 Occ=0.000000D+00 E= 3.948643D-01
MO Center= 2.0D-01, 8.8D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.491846 5 C s 175 -14.414661 6 Cl s
134 9.858080 5 C s 109 -9.686477 4 O s
212 -8.337196 7 Cl s 139 -6.874270 5 C px
140 5.060494 5 C py 196 -3.775171 7 Cl s
233 -2.758093 8 Cl s 51 -2.551577 2 S s
Vector 99 Occ=0.000000D+00 E= 4.016315D-01
MO Center= -2.6D-01, 2.7D-01, -4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.282410 5 C s 212 -11.335226 7 Cl s
175 -8.544870 6 Cl s 139 -5.938959 5 C px
14 -5.801627 1 O s 109 -5.355283 4 O s
141 4.126286 5 C pz 134 3.773522 5 C s
140 3.283740 5 C py 50 -3.146134 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076989D-01
MO Center= 1.4D-01, 3.8D-01, 5.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.682741 5 C s 212 -4.830293 7 Cl s
175 -4.398963 6 Cl s 139 -3.331111 5 C px
80 -2.145380 3 O s 109 -1.928671 4 O s
211 1.802366 7 Cl pz 14 1.563515 1 O s
140 1.526876 5 C py 134 -1.436285 5 C s
Vector 101 Occ=0.000000D+00 E= 4.239902D-01
MO Center= 1.7D+00, -2.3D-02, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.731766 7 Cl s 248 1.551036 8 Cl pz
249 1.526340 8 Cl s 80 -1.479598 3 O s
134 -1.470466 5 C s 139 -1.377210 5 C px
233 1.309653 8 Cl s 137 -1.289880 5 C pz
109 1.232000 4 O s 209 1.038526 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.273691D-01
MO Center= 1.7D+00, 1.3D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.199305 5 C s 249 -3.327530 8 Cl s
14 2.369227 1 O s 159 -2.241515 6 Cl s
139 1.950414 5 C px 247 -1.545321 8 Cl py
51 -1.516672 2 S s 109 -1.313978 4 O s
134 1.225484 5 C s 233 -1.223115 8 Cl s
Vector 103 Occ=0.000000D+00 E= 4.348175D-01
MO Center= 1.0D+00, 4.9D-01, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.508421 5 C s 249 -3.334157 8 Cl s
138 3.239263 5 C s 139 2.278623 5 C px
267 1.158063 9 H s 172 -1.126073 6 Cl px
130 -1.068238 5 C s 212 -1.009675 7 Cl s
210 -0.851766 7 Cl py 211 0.848975 7 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.363202D-01
MO Center= 1.2D+00, 4.0D-01, 2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.325657 8 Cl s 134 2.249603 5 C s
139 2.109345 5 C px 80 -1.216120 3 O s
209 -1.198685 7 Cl px 252 -1.125378 8 Cl pz
51 1.103521 2 S s 213 0.982436 7 Cl px
35 -0.918950 2 S s 267 0.897866 9 H s
Vector 105 Occ=0.000000D+00 E= 4.382304D-01
MO Center= 6.0D-01, 5.3D-01, -5.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.496430 8 Cl s 110 1.771865 4 O px
51 1.646928 2 S s 134 -1.490478 5 C s
246 -1.335776 8 Cl px 35 1.262709 2 S s
136 1.264904 5 C py 135 -1.254593 5 C px
138 -1.188955 5 C s 196 -1.193242 7 Cl s
Vector 106 Occ=0.000000D+00 E= 4.442542D-01
MO Center= 6.4D-01, 1.0D+00, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.745446 8 Cl s 139 -2.725284 5 C px
134 -2.619927 5 C s 212 -1.732856 7 Cl s
35 1.549231 2 S s 14 -1.494589 1 O s
80 -1.479994 3 O s 49 -1.336140 2 S py
210 1.193202 7 Cl py 138 -1.145348 5 C s
Vector 107 Occ=0.000000D+00 E= 4.564259D-01
MO Center= 3.3D-01, 4.2D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.209256 8 Cl s 139 -6.702241 5 C px
138 -6.315865 5 C s 14 -5.618889 1 O s
35 4.379263 2 S s 134 -3.874166 5 C s
80 -3.574352 3 O s 49 -3.206691 2 S py
48 -2.239639 2 S px 109 2.098264 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697600D-01
MO Center= 5.7D-01, 2.7D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.384828 8 Cl s 138 -5.065537 5 C s
139 -4.950804 5 C px 80 -4.316993 3 O s
267 2.675483 9 H s 134 -2.589986 5 C s
109 1.903678 4 O s 196 1.817291 7 Cl s
111 1.602142 4 O py 49 -1.494320 2 S py
Vector 109 Occ=0.000000D+00 E= 4.782400D-01
MO Center= 1.1D+00, 6.0D-01, -6.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.774499 6 Cl s 138 -4.774672 5 C s
212 3.890417 7 Cl s 35 3.399120 2 S s
140 -3.272570 5 C py 80 -3.009165 3 O s
249 -2.883096 8 Cl s 233 2.076825 8 Cl s
267 1.864950 9 H s 51 -1.831248 2 S s
Vector 110 Occ=0.000000D+00 E= 4.869181D-01
MO Center= 6.3D-01, -1.1D-02, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.673834 5 C s 80 -5.025596 3 O s
212 -4.917753 7 Cl s 50 2.594039 2 S pz
14 2.575463 1 O s 267 2.535847 9 H s
109 2.517975 4 O s 139 2.372750 5 C px
134 -2.152832 5 C s 35 -2.005962 2 S s
Vector 111 Occ=0.000000D+00 E= 4.906543D-01
MO Center= 2.0D-01, 2.3D-01, 3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.480162 5 C s 175 -9.168666 6 Cl s
212 -8.806441 7 Cl s 140 7.124390 5 C py
249 6.035010 8 Cl s 14 -5.380126 1 O s
139 -5.281478 5 C px 80 -3.910989 3 O s
134 -3.149397 5 C s 196 -2.951307 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.966687D-01
MO Center= 4.9D-01, -1.8D-02, -2.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.703354 6 Cl s 14 2.828730 1 O s
35 2.665769 2 S s 50 2.561536 2 S pz
109 -2.331274 4 O s 80 -2.094555 3 O s
267 -2.102569 9 H s 82 -1.425543 3 O py
110 1.428154 4 O px 212 -1.343736 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.192497D-01
MO Center= -6.5D-01, -2.8D-01, 2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.538242 5 C s 51 -10.672977 2 S s
212 -9.773668 7 Cl s 139 -7.166931 5 C px
175 -6.757625 6 Cl s 35 -6.045962 2 S s
159 -5.213929 6 Cl s 140 4.586908 5 C py
267 3.828317 9 H s 196 -3.176390 7 Cl s
center of mass
--------------
x = -0.06884041 y = 0.01259016 z = -0.07236309
moments of inertia (a.u.)
------------------
1385.455347551726 -439.330571949149 29.641293486627
-439.330571949149 2576.965266883320 54.484164226305
29.641293486627 54.484164226305 2533.076053071676
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.452743 5.840030 5.840030 -12.132803
1 0 1 0 -0.349706 1.120164 1.120164 -2.590035
1 0 0 1 0.507982 3.310889 3.310889 -6.113796
2 2 0 0 -53.593915 -491.328526 -491.328526 929.063137
2 1 1 0 0.581513 -113.714545 -113.714545 228.010603
2 1 0 1 -2.716494 7.421762 7.421762 -17.560018
2 0 2 0 -51.062642 -194.700805 -194.700805 338.338969
2 0 1 1 -2.693964 14.093228 14.093228 -30.880419
2 0 0 2 -56.522834 -204.444025 -204.444025 352.365216
Line search:
step= 1.00 grad=-2.9D-05 hess= 1.0D-05 energy= -2043.316287 mode=downhill
new step= 1.41 predicted energy= -2043.316289
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.49301633 -1.10230338 -1.18804640
2 S 16.0000 -1.91684425 -0.39815706 -0.06612729
3 O 8.0000 -2.13935507 -1.28963929 1.26779068
4 O 8.0000 -0.16769319 -0.80775660 -0.24529571
5 C 6.0000 0.73986704 0.16947988 -0.09289441
6 Cl 17.0000 0.47748828 1.54156793 -1.26850509
7 Cl 17.0000 0.71956777 0.88181323 1.58618593
8 Cl 17.0000 2.35416022 -0.55436857 -0.39635844
9 H 1.0000 -2.13320854 -2.23496144 1.04018350
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.6482298163
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.0816882835 -2.6701362057 -6.1173273150
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 322.9
Time prior to 1st pass: 322.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3161927467 -2.83D+03 1.63D-04 4.78D-04 323.9
d= 0,ls=0.0,diis 2 -2043.3162864933 -9.37D-05 3.29D-05 2.19D-05 324.9
d= 0,ls=0.0,diis 3 -2043.3162814442 5.05D-06 1.98D-05 8.12D-05 325.9
d= 0,ls=0.0,diis 4 -2043.3162889697 -7.53D-06 4.02D-06 9.58D-07 327.0
d= 0,ls=0.0,diis 5 -2043.3162890356 -6.59D-08 1.57D-06 3.11D-07 328.0
Total DFT energy = -2043.316289035592
One electron energy = -4377.196787878887
Coulomb energy = 1693.249155757042
Exchange-Corr. energy = -142.016886730005
Nuclear repulsion energy = 782.648229816259
Numeric. integr. density = 97.999999408103
Total iterative time = 5.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093683D+00
MO Center= -1.9D+00, -4.0D-01, -6.5D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.672300 2 S py 37 0.360098 2 S py
41 0.217188 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.174029D+00
MO Center= -1.7D+00, -9.4D-01, 3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332152 2 S s 72 0.295776 3 O s
6 0.262631 1 O s 101 0.221103 4 O s
33 -0.184416 2 S s 76 0.182012 3 O s
10 0.167535 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113443D+00
MO Center= -4.4D-01, -6.5D-01, -1.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.426517 4 O s 105 0.275043 4 O s
130 0.227993 5 C s 72 -0.220297 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078967D+00
MO Center= -2.2D+00, -1.1D+00, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387037 1 O s 72 -0.375585 3 O s
76 -0.226748 3 O s 10 0.217661 1 O s
Vector 28 Occ=2.000000D+00 E=-9.187433D-01
MO Center= 9.5D-01, 3.1D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.347644 8 Cl s 158 0.306852 6 Cl s
195 0.308191 7 Cl s 130 0.268076 5 C s
101 -0.201456 4 O s 231 -0.196805 8 Cl s
157 -0.172178 6 Cl s 194 -0.172405 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.526556D-01
MO Center= 1.5D+00, 1.6D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550598 8 Cl s 158 -0.326847 6 Cl s
231 -0.302954 8 Cl s 195 -0.298725 7 Cl s
233 0.193791 8 Cl s 157 0.181685 6 Cl s
230 -0.167281 8 Cl s 194 0.166000 7 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474078D-01
MO Center= 6.2D-01, 1.0D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.509345 7 Cl s 158 0.492441 6 Cl s
194 0.283477 7 Cl s 157 -0.274188 6 Cl s
196 -0.197294 7 Cl s 159 0.191585 6 Cl s
193 0.156694 7 Cl s 156 -0.151576 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525211D-01
MO Center= -1.4D+00, -8.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485720 2 S s 33 -0.234541 2 S s
6 -0.221418 1 O s 10 -0.171234 1 O s
232 0.169174 8 Cl s 35 0.154517 2 S s
74 0.155172 3 O py
Vector 32 Occ=2.000000D+00 E=-6.583192D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318768 5 C s 232 -0.197788 8 Cl s
74 0.170542 3 O py 102 0.165606 4 O px
195 -0.160568 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.856044D-01
MO Center= -4.8D-01, -8.5D-02, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.299268 5 C s 130 0.274618 5 C s
158 -0.193952 6 Cl s 74 -0.170921 3 O py
34 0.169478 2 S s 195 -0.154985 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.487197D-01
MO Center= -1.1D+00, -5.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.246729 5 C s 10 0.236439 1 O s
34 -0.214379 2 S s 6 0.174900 1 O s
35 -0.153754 2 S s
Vector 35 Occ=2.000000D+00 E=-5.366108D-01
MO Center= -6.9D-01, -6.9D-01, -9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.198703 2 S py 138 -0.193770 5 C s
10 0.164603 1 O s 243 0.158812 8 Cl px
103 0.151087 4 O py 233 0.151499 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.183937D-01
MO Center= 3.1D-01, 1.9D-01, 4.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.226246 5 C pz 104 0.198591 4 O pz
170 0.177854 6 Cl py 108 0.174167 4 O pz
208 -0.155539 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021876D-01
MO Center= -6.9D-01, -5.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.209737 3 O pz 46 0.187541 2 S py
243 -0.162778 8 Cl px 79 0.161874 3 O pz
131 0.156262 5 C px 76 0.155261 3 O s
Vector 38 Occ=2.000000D+00 E=-4.574180D-01
MO Center= -7.2D-01, -5.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.269920 5 C s 105 -0.192762 4 O s
73 0.186739 3 O px 45 0.175750 2 S px
77 0.167117 3 O px 243 -0.166112 8 Cl px
208 0.163631 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.413381D-01
MO Center= -2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264430 1 O px 11 0.221847 1 O px
46 -0.213150 2 S py 3 0.179023 1 O px
Vector 40 Occ=2.000000D+00 E=-4.157514D-01
MO Center= -1.1D+00, -7.0D-01, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.272855 3 O px 77 0.253831 3 O px
138 0.194046 5 C s 69 0.187665 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928615D-01
MO Center= -5.7D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.235091 5 C s 244 -0.175425 8 Cl py
9 -0.171853 1 O pz 104 -0.165583 4 O pz
108 -0.159149 4 O pz 169 -0.158491 6 Cl px
13 -0.157548 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.725884D-01
MO Center= 5.8D-01, -8.3D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324950 7 Cl px 245 0.205519 8 Cl pz
197 -0.204149 7 Cl px 209 0.199881 7 Cl px
243 0.191867 8 Cl px 203 0.153804 7 Cl px
244 0.151058 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.668026D-01
MO Center= -2.8D-01, -1.6D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.287411 6 Cl px 172 0.183279 6 Cl px
245 -0.183262 8 Cl pz 160 -0.179740 6 Cl px
244 0.162589 8 Cl py 9 -0.153471 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614575D-01
MO Center= 4.9D-01, 9.5D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.358469 7 Cl py 170 0.310964 6 Cl py
198 -0.223334 7 Cl py 210 0.216874 7 Cl py
161 -0.194112 6 Cl py 171 0.189199 6 Cl pz
173 0.184947 6 Cl py 204 0.168329 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.485241D-01
MO Center= 3.4D-01, -4.6D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244396 7 Cl pz 245 0.244541 8 Cl pz
104 0.232748 4 O pz 108 0.230432 4 O pz
171 0.227124 6 Cl pz 248 0.164165 8 Cl pz
100 0.160712 4 O pz 199 -0.156417 7 Cl pz
236 -0.151435 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324586D-01
MO Center= 1.4D-01, 2.8D-01, -3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.325236 6 Cl px 244 -0.273350 8 Cl py
206 0.228942 7 Cl px 172 0.220844 6 Cl px
160 -0.200587 6 Cl px 247 -0.179795 8 Cl py
35 0.174144 2 S s 235 0.168362 8 Cl py
8 -0.165214 1 O py 12 -0.163270 1 O py
Vector 47 Occ=2.000000D+00 E=-3.288103D-01
MO Center= 4.8D-01, -3.9D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.306561 8 Cl py 243 0.213529 8 Cl px
35 0.207372 2 S s 247 0.204478 8 Cl py
235 -0.188183 8 Cl py 206 -0.178727 7 Cl px
8 -0.155586 1 O py 12 -0.155776 1 O py
106 0.153163 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251352D-01
MO Center= 4.7D-01, 5.0D-01, -1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.256316 7 Cl px 169 0.238260 6 Cl px
207 -0.199341 7 Cl py 245 0.199208 8 Cl pz
209 -0.179163 7 Cl px 170 0.175736 6 Cl py
172 0.166064 6 Cl px 108 -0.159608 4 O pz
197 0.157703 7 Cl px 104 -0.151317 4 O pz
Vector 49 Occ=2.000000D+00 E=-3.176274D-01
MO Center= 1.1D+00, 7.2D-01, 8.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.312534 8 Cl pz 207 0.286329 7 Cl py
171 -0.268430 6 Cl pz 248 0.215109 8 Cl pz
170 -0.195736 6 Cl py 210 0.195924 7 Cl py
206 -0.190657 7 Cl px 236 -0.190336 8 Cl pz
174 -0.187179 6 Cl pz 198 -0.174988 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.299774D-02
MO Center= -1.4D+00, -2.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.434398 5 C s 48 -0.761077 2 S px
212 -0.663631 7 Cl s 175 -0.653526 6 Cl s
45 -0.502354 2 S px 80 -0.397806 3 O s
140 0.364609 5 C py 109 0.352832 4 O s
42 -0.243783 2 S px 110 -0.233455 4 O px
Vector 51 Occ=0.000000D+00 E=-6.760297D-02
MO Center= 1.0D+00, 3.5D-01, -6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.987696 5 C s 249 -1.519460 8 Cl s
175 -1.349312 6 Cl s 212 -1.294006 7 Cl s
134 0.744403 5 C s 139 0.600323 5 C px
140 0.482192 5 C py 130 0.473641 5 C s
215 0.444532 7 Cl pz 250 0.441122 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.125877D-02
MO Center= -1.4D+00, -7.9D-01, 4.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.948971 7 Cl s 50 0.788609 2 S pz
80 -0.734255 3 O s 14 0.681854 1 O s
268 0.653792 9 H s 51 -0.601745 2 S s
141 -0.567947 5 C pz 138 -0.488120 5 C s
267 0.427300 9 H s 47 0.343906 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.798049D-02
MO Center= -2.6D-01, -1.0D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.492643 6 Cl s 249 -1.343385 8 Cl s
139 0.954270 5 C px 140 -0.877799 5 C py
138 -0.612126 5 C s 268 0.559665 9 H s
109 0.484572 4 O s 177 -0.476037 6 Cl py
250 0.453159 8 Cl px 178 0.433171 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.510225D-02
MO Center= -2.5D-01, -9.9D-01, 5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.381484 5 C s 212 -1.279431 7 Cl s
249 1.193119 8 Cl s 268 0.885363 9 H s
139 -0.879275 5 C px 175 -0.729970 6 Cl s
109 -0.673844 4 O s 140 0.609781 5 C py
215 0.577196 7 Cl pz 141 0.478913 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.028122D-03
MO Center= -9.6D-01, 1.9D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.219039 7 Cl s 14 -0.918930 1 O s
249 -0.911729 8 Cl s 50 -0.879806 2 S pz
141 -0.855052 5 C pz 80 0.696786 3 O s
175 -0.687922 6 Cl s 268 0.617193 9 H s
138 0.608233 5 C s 139 0.573014 5 C px
Vector 56 Occ=0.000000D+00 E= 1.557516D-02
MO Center= 3.0D-01, 8.5D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.173551 8 Cl s 139 -2.383433 5 C px
51 -1.952801 2 S s 138 -1.562712 5 C s
140 1.518883 5 C py 250 -1.189332 8 Cl px
175 -1.035310 6 Cl s 134 1.003075 5 C s
53 -0.691617 2 S py 212 -0.667449 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.890958D-02
MO Center= -1.5D+00, -6.2D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.389839 5 C s 139 -2.077528 5 C px
249 1.827325 8 Cl s 175 -1.749166 6 Cl s
35 1.493107 2 S s 52 -1.421653 2 S px
212 -1.003678 7 Cl s 109 -0.955559 4 O s
49 -0.937869 2 S py 140 0.809877 5 C py
Vector 58 Occ=0.000000D+00 E= 3.264546D-02
MO Center= -4.7D-01, -3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.348268 2 S s 268 -0.739537 9 H s
14 -0.725750 1 O s 140 -0.690852 5 C py
52 0.673914 2 S px 35 0.573158 2 S s
48 -0.546269 2 S px 175 0.511098 6 Cl s
250 0.506914 8 Cl px 53 -0.498873 2 S py
Vector 59 Occ=0.000000D+00 E= 4.796699D-02
MO Center= 6.5D-01, 2.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.141193 7 Cl s 138 -1.731383 5 C s
215 -1.412599 7 Cl pz 175 -1.349921 6 Cl s
178 -0.901219 6 Cl pz 141 -0.865898 5 C pz
51 0.828468 2 S s 54 -0.718827 2 S pz
177 0.701602 6 Cl py 80 -0.601494 3 O s
Vector 60 Occ=0.000000D+00 E= 5.684017D-02
MO Center= -4.2D-02, 4.6D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.811668 7 Cl s 249 -1.671550 8 Cl s
52 -1.316580 2 S px 139 1.094091 5 C px
175 1.036509 6 Cl s 250 1.028378 8 Cl px
48 1.014010 2 S px 177 -0.963192 6 Cl py
51 0.854645 2 S s 215 -0.842103 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 6.442844D-02
MO Center= 5.9D-01, -1.8D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.194598 5 C s 51 -5.562590 2 S s
139 -4.182672 5 C px 175 -3.045706 6 Cl s
52 -2.051666 2 S px 212 -1.777313 7 Cl s
249 1.471267 8 Cl s 80 1.105399 3 O s
14 1.046746 1 O s 268 1.017352 9 H s
Vector 62 Occ=0.000000D+00 E= 7.031376D-02
MO Center= -7.7D-01, -7.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.063368 2 S s 138 -3.937647 5 C s
53 -2.003096 2 S py 249 1.841173 8 Cl s
268 -1.814065 9 H s 80 -1.103240 3 O s
14 -1.089680 1 O s 212 0.831521 7 Cl s
139 -0.738807 5 C px 267 0.709742 9 H s
Vector 63 Occ=0.000000D+00 E= 7.835843D-02
MO Center= -4.9D-01, 1.8D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.465284 5 C s 175 -3.933599 6 Cl s
140 3.701499 5 C py 51 -2.266864 2 S s
212 -2.180747 7 Cl s 134 -1.470059 5 C s
215 1.433394 7 Cl pz 54 -1.397702 2 S pz
178 -1.319205 6 Cl pz 50 0.874381 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.422089D-02
MO Center= -8.3D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.088810 2 S s 140 2.302034 5 C py
53 -2.079548 2 S py 175 -2.036749 6 Cl s
54 1.729035 2 S pz 268 -1.716967 9 H s
14 -1.427053 1 O s 138 1.433459 5 C s
50 -1.122723 2 S pz 134 -1.031592 5 C s
Vector 65 Occ=0.000000D+00 E= 9.240876D-02
MO Center= -2.3D-01, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.349014 5 C s 51 -5.192546 2 S s
175 -2.734846 6 Cl s 52 -2.152353 2 S px
80 1.961077 3 O s 141 -1.620418 5 C pz
249 -1.624359 8 Cl s 267 -1.347873 9 H s
268 1.278830 9 H s 177 1.169185 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004191D-01
MO Center= 4.9D-01, -1.3D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.927552 7 Cl s 141 2.694239 5 C pz
138 1.785307 5 C s 175 1.630051 6 Cl s
268 -1.522430 9 H s 53 -1.284595 2 S py
139 -1.278332 5 C px 249 1.190339 8 Cl s
51 0.972853 2 S s 109 -0.930508 4 O s
Vector 67 Occ=0.000000D+00 E= 1.076156D-01
MO Center= 6.7D-01, 2.7D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.014529 5 C s 249 -7.933315 8 Cl s
212 -7.515609 7 Cl s 139 6.982806 5 C px
141 4.006647 5 C pz 51 3.541482 2 S s
215 1.844882 7 Cl pz 213 -1.731343 7 Cl px
250 1.719339 8 Cl px 140 1.695050 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084980D-01
MO Center= 6.8D-01, 1.8D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.760567 5 C px 249 -6.372368 8 Cl s
51 6.053145 2 S s 141 -5.510545 5 C pz
175 -5.060685 6 Cl s 212 2.692856 7 Cl s
138 2.569724 5 C s 140 2.425080 5 C py
52 2.040724 2 S px 54 1.781352 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.129026D-01
MO Center= 1.3D+00, 3.6D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.576976 5 C s 212 -7.353097 7 Cl s
175 -6.670979 6 Cl s 140 3.734570 5 C py
215 2.768889 7 Cl pz 51 -2.123604 2 S s
178 -2.107869 6 Cl pz 177 1.613405 6 Cl py
139 -1.598132 5 C px 249 -1.481739 8 Cl s
Vector 70 Occ=0.000000D+00 E= 1.195868D-01
MO Center= 4.9D-01, -8.9D-03, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.452915 5 C s 212 -9.064531 7 Cl s
249 -5.468340 8 Cl s 141 4.659153 5 C pz
139 3.708450 5 C px 51 2.290680 2 S s
140 2.052438 5 C py 215 1.864559 7 Cl pz
252 -1.652870 8 Cl pz 175 -1.619659 6 Cl s
Vector 71 Occ=0.000000D+00 E= 1.229215D-01
MO Center= 6.8D-01, 8.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.231802 5 C pz 212 -2.945497 7 Cl s
175 2.192228 6 Cl s 214 2.136478 7 Cl py
177 -1.682303 6 Cl py 138 1.423032 5 C s
51 -1.317159 2 S s 178 -1.141716 6 Cl pz
213 -1.029081 7 Cl px 140 -1.010134 5 C py
Vector 72 Occ=0.000000D+00 E= 1.285665D-01
MO Center= 1.9D-01, 8.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.915336 5 C s 175 -13.015485 6 Cl s
212 -7.190785 7 Cl s 140 6.550792 5 C py
51 3.151146 2 S s 139 -2.820714 5 C px
177 2.802314 6 Cl py 215 2.547219 7 Cl pz
178 -2.342434 6 Cl pz 14 -2.006944 1 O s
Vector 73 Occ=0.000000D+00 E= 1.379794D-01
MO Center= 4.8D-01, -8.9D-02, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.189595 5 C s 249 -13.325825 8 Cl s
212 -7.294257 7 Cl s 139 5.715167 5 C px
175 -5.609799 6 Cl s 250 3.454884 8 Cl px
109 -2.547153 4 O s 140 -2.186401 5 C py
176 -1.799566 6 Cl px 177 1.740439 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.487809D-01
MO Center= 9.7D-01, 4.4D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.847950 8 Cl s 51 -2.497397 2 S s
233 -2.164288 8 Cl s 175 -2.030053 6 Cl s
250 -1.785859 8 Cl px 141 -1.664083 5 C pz
251 1.632321 8 Cl py 35 -1.274485 2 S s
196 1.200173 7 Cl s 110 -1.103325 4 O px
Vector 75 Occ=0.000000D+00 E= 1.508869D-01
MO Center= -2.4D-01, -1.3D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.796617 5 C s 249 -12.371381 8 Cl s
139 5.200947 5 C px 140 -4.150881 5 C py
51 -3.515836 2 S s 141 -3.395086 5 C pz
250 3.273590 8 Cl px 14 2.298644 1 O s
52 -1.835169 2 S px 178 1.659420 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.741738D-01
MO Center= -4.2D-01, 3.3D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.352240 7 Cl s 141 -6.700807 5 C pz
138 -6.230093 5 C s 175 -4.420059 6 Cl s
215 -4.191847 7 Cl pz 249 -3.425086 8 Cl s
140 -3.209088 5 C py 51 -2.521231 2 S s
196 -2.425613 7 Cl s 159 2.213487 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.827569D-01
MO Center= -1.1D+00, -1.1D+00, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.822815 5 C s 249 -14.772793 8 Cl s
139 6.684962 5 C px 51 -5.234166 2 S s
175 -4.216202 6 Cl s 250 3.662176 8 Cl px
35 -2.597609 2 S s 141 -2.414724 5 C pz
251 -2.046819 8 Cl py 14 2.026928 1 O s
Vector 78 Occ=0.000000D+00 E= 1.930748D-01
MO Center= -7.4D-01, 6.2D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.036069 5 C s 175 -8.759544 6 Cl s
140 5.217767 5 C py 139 4.079905 5 C px
35 -3.854469 2 S s 80 2.951785 3 O s
14 2.818146 1 O s 212 -2.698286 7 Cl s
249 -1.887453 8 Cl s 49 1.792575 2 S py
Vector 79 Occ=0.000000D+00 E= 2.025085D-01
MO Center= -2.3D-01, 7.3D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.668960 5 C s 175 -23.311101 6 Cl s
212 -16.498508 7 Cl s 139 -14.907533 5 C px
140 10.728443 5 C py 51 -8.092790 2 S s
109 -7.081421 4 O s 249 6.253826 8 Cl s
178 -4.655699 6 Cl pz 177 4.422154 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.197499D-01
MO Center= -1.3D+00, -7.2D-01, 6.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.155465 5 C s 212 -8.401070 7 Cl s
140 5.723033 5 C py 175 -5.346909 6 Cl s
35 3.088368 2 S s 51 -2.572892 2 S s
215 2.196770 7 Cl pz 52 -1.948264 2 S px
109 -1.716688 4 O s 134 1.652360 5 C s
Vector 81 Occ=0.000000D+00 E= 2.309062D-01
MO Center= -1.3D+00, -9.2D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.536680 5 C s 212 -14.793726 7 Cl s
175 -11.391737 6 Cl s 140 6.459973 5 C py
139 -5.021956 5 C px 51 -3.897284 2 S s
134 -3.875977 5 C s 141 3.688732 5 C pz
215 3.425462 7 Cl pz 178 -2.382122 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.351617D-01
MO Center= -1.2D+00, -8.1D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.259924 5 C s 249 -12.220537 8 Cl s
175 -12.114603 6 Cl s 212 -10.591849 7 Cl s
140 5.540527 5 C py 139 4.836430 5 C px
35 2.860088 2 S s 215 2.655562 7 Cl pz
109 -2.510602 4 O s 178 -2.507392 6 Cl pz
Vector 83 Occ=0.000000D+00 E= 2.440261D-01
MO Center= -1.9D+00, -9.6D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.682804 5 C px 249 -7.653060 8 Cl s
138 -5.131232 5 C s 109 4.581799 4 O s
51 4.290280 2 S s 140 -3.928866 5 C py
80 3.509756 3 O s 212 3.371169 7 Cl s
134 -3.172478 5 C s 175 3.160495 6 Cl s
Vector 84 Occ=0.000000D+00 E= 2.569937D-01
MO Center= -2.0D+00, -1.6D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.870865 5 C s 249 -8.984416 8 Cl s
212 -6.669408 7 Cl s 175 -4.677553 6 Cl s
110 -3.954130 4 O px 139 3.869272 5 C px
51 -3.842695 2 S s 48 -3.399611 2 S px
80 -2.498625 3 O s 50 2.370503 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.678233D-01
MO Center= -1.4D+00, -8.6D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.949806 8 Cl s 139 -10.401406 5 C px
51 -7.675714 2 S s 140 5.608576 5 C py
175 -5.616392 6 Cl s 109 4.417086 4 O s
212 -4.332776 7 Cl s 48 -4.062693 2 S px
138 3.661369 5 C s 250 -2.761120 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.790983D-01
MO Center= -1.0D+00, -3.7D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 5.898141 7 Cl s 249 -5.641242 8 Cl s
139 4.459540 5 C px 80 4.315590 3 O s
140 -4.212890 5 C py 141 -3.949261 5 C pz
49 2.804474 2 S py 134 2.802729 5 C s
109 -2.309781 4 O s 83 -2.172933 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.866883D-01
MO Center= -1.3D+00, -1.0D+00, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.605884 5 C s 51 -13.340632 2 S s
249 -11.182967 8 Cl s 175 -8.111363 6 Cl s
141 -4.963886 5 C pz 80 4.822766 3 O s
53 3.687482 2 S py 250 3.403518 8 Cl px
14 2.975825 1 O s 109 -2.670486 4 O s
Vector 88 Occ=0.000000D+00 E= 2.932109D-01
MO Center= -5.7D-01, -9.8D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.120548 5 C s 212 -8.484308 7 Cl s
249 -6.854999 8 Cl s 141 6.717438 5 C pz
51 -6.644470 2 S s 14 5.661966 1 O s
140 -4.247876 5 C py 175 3.865663 6 Cl s
50 2.858525 2 S pz 110 -2.611610 4 O px
Vector 89 Occ=0.000000D+00 E= 3.038180D-01
MO Center= -5.8D-01, -1.0D-01, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.625038 5 C s 175 -5.790880 6 Cl s
212 -3.267938 7 Cl s 109 -3.080545 4 O s
50 2.991132 2 S pz 80 -2.774316 3 O s
49 -2.585660 2 S py 51 2.554112 2 S s
110 -1.937687 4 O px 177 1.571306 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.104101D-01
MO Center= -1.4D+00, -8.7D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.125011 5 C s 249 -8.548490 8 Cl s
212 -6.014396 7 Cl s 175 -5.413560 6 Cl s
109 -4.646482 4 O s 267 2.928752 9 H s
250 2.198911 8 Cl px 14 -2.003779 1 O s
82 1.699846 3 O py 80 -1.595990 3 O s
Vector 91 Occ=0.000000D+00 E= 3.248888D-01
MO Center= -6.4D-02, -7.1D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.929336 5 C s 175 -14.860902 6 Cl s
212 -9.608709 7 Cl s 80 -6.085718 3 O s
140 4.765040 5 C py 139 -4.428838 5 C px
267 3.919417 9 H s 141 -3.499117 5 C pz
215 3.427260 7 Cl pz 14 -3.231746 1 O s
Vector 92 Occ=0.000000D+00 E= 3.368604D-01
MO Center= -4.6D-01, -1.3D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.582221 5 C s 14 8.318037 1 O s
249 -7.282550 8 Cl s 139 5.172846 5 C px
109 -3.389445 4 O s 140 -3.338512 5 C py
50 2.303453 2 S pz 48 2.162454 2 S px
51 -2.128900 2 S s 10 -1.956044 1 O s
Vector 93 Occ=0.000000D+00 E= 3.386549D-01
MO Center= -4.9D-02, -1.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.836774 3 O s 138 -5.894545 5 C s
51 -5.630403 2 S s 140 -3.727126 5 C py
175 3.723496 6 Cl s 14 -3.662874 1 O s
50 -3.378579 2 S pz 134 3.075367 5 C s
212 2.954105 7 Cl s 83 -2.516485 3 O pz
Vector 94 Occ=0.000000D+00 E= 3.512348D-01
MO Center= -3.5D-02, 5.2D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.043287 5 C s 175 -8.853120 6 Cl s
14 -4.723061 1 O s 50 -3.979622 2 S pz
267 3.128640 9 H s 139 -2.921700 5 C px
178 -2.728444 6 Cl pz 80 -2.685053 3 O s
159 2.654494 6 Cl s 140 2.583893 5 C py
Vector 95 Occ=0.000000D+00 E= 3.595747D-01
MO Center= -2.0D-02, 3.8D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.635949 5 C s 212 -16.346591 7 Cl s
175 -12.552910 6 Cl s 139 -9.712145 5 C px
109 -8.619908 4 O s 140 8.040316 5 C py
141 5.343888 5 C pz 249 4.650137 8 Cl s
14 -4.498302 1 O s 134 -4.072303 5 C s
Vector 96 Occ=0.000000D+00 E= 3.771485D-01
MO Center= 4.0D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.339908 5 C s 51 -6.237155 2 S s
80 5.622047 3 O s 249 -4.362458 8 Cl s
109 -3.335927 4 O s 134 2.553146 5 C s
175 -2.543348 6 Cl s 233 2.546193 8 Cl s
135 -2.223890 5 C px 111 -2.040931 4 O py
Vector 97 Occ=0.000000D+00 E= 3.851348D-01
MO Center= -6.3D-01, 2.3D-01, 3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.043501 5 C s 134 7.526702 5 C s
212 -6.496201 7 Cl s 249 -4.496995 8 Cl s
141 3.662494 5 C pz 80 -2.903083 3 O s
267 2.551336 9 H s 109 -2.426621 4 O s
51 -2.205055 2 S s 130 -2.165366 5 C s
Vector 98 Occ=0.000000D+00 E= 3.948019D-01
MO Center= 2.0D-01, 9.2D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.489479 5 C s 175 -14.313253 6 Cl s
134 9.940699 5 C s 109 -9.635760 4 O s
212 -8.328995 7 Cl s 139 -6.762578 5 C px
140 5.007086 5 C py 196 -3.817842 7 Cl s
233 -2.737818 8 Cl s 51 -2.665391 2 S s
Vector 99 Occ=0.000000D+00 E= 4.018351D-01
MO Center= -2.6D-01, 2.7D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.510222 5 C s 212 -11.708970 7 Cl s
175 -9.048646 6 Cl s 139 -6.126903 5 C px
14 -5.847206 1 O s 109 -5.732175 4 O s
134 4.165111 5 C s 141 4.098920 5 C pz
140 3.434659 5 C py 50 -3.196429 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076366D-01
MO Center= 1.5D-01, 3.9D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.388076 5 C s 212 -4.691146 7 Cl s
175 -4.270962 6 Cl s 139 -3.239624 5 C px
80 -2.123215 3 O s 109 -1.845345 4 O s
211 1.797562 7 Cl pz 14 1.650072 1 O s
134 -1.490507 5 C s 140 1.471585 5 C py
Vector 101 Occ=0.000000D+00 E= 4.238524D-01
MO Center= 1.7D+00, -2.2D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.719237 7 Cl s 249 1.608413 8 Cl s
134 -1.580678 5 C s 248 1.539659 8 Cl pz
80 -1.489070 3 O s 139 -1.422512 5 C px
233 1.342568 8 Cl s 109 1.318396 4 O s
137 -1.269410 5 C pz 209 1.052356 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.273260D-01
MO Center= 1.7D+00, 1.4D-01, -2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.070409 5 C s 249 -3.319725 8 Cl s
14 2.377221 1 O s 159 -2.243332 6 Cl s
139 1.958844 5 C px 247 -1.538547 8 Cl py
51 -1.457088 2 S s 109 -1.257841 4 O s
136 1.212175 5 C py 105 1.201243 4 O s
Vector 103 Occ=0.000000D+00 E= 4.347439D-01
MO Center= 1.0D+00, 5.0D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.408644 5 C s 249 -3.209166 8 Cl s
138 3.154680 5 C s 139 2.181555 5 C px
267 1.151569 9 H s 172 -1.119538 6 Cl px
130 -1.041705 5 C s 212 -0.993832 7 Cl s
211 0.863335 7 Cl pz 210 -0.852919 7 Cl py
Vector 104 Occ=0.000000D+00 E= 4.363353D-01
MO Center= 1.2D+00, 4.0D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.372564 8 Cl s 134 2.261491 5 C s
139 2.168406 5 C px 80 -1.219371 3 O s
209 -1.185652 7 Cl px 51 1.146607 2 S s
252 -1.123733 8 Cl pz 213 0.966710 7 Cl px
35 -0.940763 2 S s 267 0.907836 9 H s
Vector 105 Occ=0.000000D+00 E= 4.382142D-01
MO Center= 6.1D-01, 5.2D-01, -5.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.480402 8 Cl s 110 1.770352 4 O px
51 1.639435 2 S s 134 -1.597172 5 C s
246 -1.355456 8 Cl px 136 1.275089 5 C py
35 1.263858 2 S s 135 -1.250397 5 C px
138 -1.227504 5 C s 196 -1.201044 7 Cl s
Vector 106 Occ=0.000000D+00 E= 4.440675D-01
MO Center= 6.4D-01, 9.8D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.953294 8 Cl s 139 -2.902583 5 C px
134 -2.735420 5 C s 212 -1.746037 7 Cl s
35 1.699897 2 S s 14 -1.586034 1 O s
80 -1.533959 3 O s 49 -1.423326 2 S py
210 1.176640 7 Cl py 138 -1.170621 5 C s
Vector 107 Occ=0.000000D+00 E= 4.563093D-01
MO Center= 3.5D-01, 4.3D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.116251 8 Cl s 139 -6.607008 5 C px
138 -6.324201 5 C s 14 -5.536045 1 O s
35 4.283243 2 S s 134 -3.770779 5 C s
80 -3.511608 3 O s 49 -3.158848 2 S py
48 -2.218595 2 S px 109 2.064933 4 O s
Vector 108 Occ=0.000000D+00 E= 4.696797D-01
MO Center= 5.5D-01, 2.7D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.363303 8 Cl s 138 -5.129649 5 C s
139 -4.890724 5 C px 80 -4.268507 3 O s
267 2.694520 9 H s 134 -2.544102 5 C s
109 1.960841 4 O s 196 1.844340 7 Cl s
111 1.616810 4 O py 49 -1.462840 2 S py
Vector 109 Occ=0.000000D+00 E= 4.783268D-01
MO Center= 1.1D+00, 5.8D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 5.925373 6 Cl s 138 -5.277520 5 C s
212 4.099730 7 Cl s 140 -3.440733 5 C py
35 3.403931 2 S s 80 -2.957360 3 O s
249 -2.801605 8 Cl s 233 2.144473 8 Cl s
267 1.838339 9 H s 51 -1.798386 2 S s
Vector 110 Occ=0.000000D+00 E= 4.868076D-01
MO Center= 6.7D-01, 2.0D-02, 9.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.540224 5 C s 80 -5.337187 3 O s
212 -5.314068 7 Cl s 109 2.621392 4 O s
50 2.575106 2 S pz 267 2.532584 9 H s
134 -2.371707 5 C s 14 2.300058 1 O s
139 2.146005 5 C px 233 -1.875822 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.909436D-01
MO Center= 1.8D-01, 2.3D-01, 7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.909300 5 C s 175 -9.159027 6 Cl s
212 -8.297387 7 Cl s 140 6.938418 5 C py
249 6.107681 8 Cl s 14 -5.527508 1 O s
139 -5.429623 5 C px 80 -3.601576 3 O s
134 -2.993638 5 C s 196 -2.927741 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.965150D-01
MO Center= 4.8D-01, -2.6D-02, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.649623 6 Cl s 14 2.774984 1 O s
35 2.671309 2 S s 50 2.539046 2 S pz
109 -2.292557 4 O s 267 -2.158616 9 H s
80 -2.079768 3 O s 82 -1.445182 3 O py
110 1.434681 4 O px 138 -1.431461 5 C s
Vector 113 Occ=0.000000D+00 E= 5.189957D-01
MO Center= -6.5D-01, -2.8D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.637134 5 C s 51 -10.633519 2 S s
212 -9.950018 7 Cl s 139 -7.187258 5 C px
175 -6.669024 6 Cl s 35 -5.982218 2 S s
159 -5.252797 6 Cl s 140 4.570557 5 C py
267 3.826291 9 H s 196 -3.118079 7 Cl s
center of mass
--------------
x = -0.06830007 y = 0.01174420 z = -0.07239003
moments of inertia (a.u.)
------------------
1385.524089460718 -440.306577113128 30.461008303705
-440.306577113128 2575.987397333712 55.224493675220
30.461008303705 55.224493675220 2532.844742742975
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.452115 5.814787 5.814787 -12.081688
1 0 1 0 -0.347549 1.161293 1.161293 -2.670136
1 0 0 1 0.510907 3.314117 3.314117 -6.117327
2 2 0 0 -53.587342 -491.170829 -491.170829 928.754315
2 1 1 0 0.586681 -113.954692 -113.954692 228.496066
2 1 0 1 -2.725291 7.625276 7.625276 -17.975844
2 0 2 0 -51.082454 -194.796328 -194.796328 338.510201
2 0 1 1 -2.720282 14.255672 14.255672 -31.231625
2 0 0 2 -56.504930 -204.363624 -204.363624 352.222319
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.711118 -2.083051 -2.245082 0.000026 0.000102 0.000099
2 S -3.622310 -0.752408 -0.124962 -0.000196 -0.000187 -0.000147
3 O -4.042795 -2.437065 2.395777 0.000096 0.000128 -0.000002
4 O -0.316894 -1.526439 -0.463542 0.000011 -0.000167 0.000262
5 C 1.398146 0.320271 -0.175545 -0.000054 0.000198 -0.000139
6 Cl 0.902322 2.913141 -2.397127 0.000078 0.000086 0.000035
7 Cl 1.359786 1.666385 2.997457 -0.000000 -0.000083 -0.000101
8 Cl 4.448718 -1.047605 -0.749009 0.000060 -0.000020 0.000038
9 H -4.031180 -4.223465 1.965662 -0.000022 -0.000058 -0.000045
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.14 |
----------------------------------------
| WALL | 0.00 | 4.47 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -2043.31628904 -2.1D-05 0.00018 0.00008 0.02626 0.06602 534.3
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 1.44447 -0.00014
2 Stretch 2 3 1.61975 -0.00009
3 Stretch 2 4 1.80538 0.00008
4 Stretch 3 9 0.97236 0.00007
5 Stretch 4 5 1.34234 0.00017
6 Stretch 5 6 1.82580 0.00003
7 Stretch 5 7 1.82405 -0.00013
8 Stretch 5 8 1.79499 0.00006
9 Bend 1 2 3 108.45397 0.00003
10 Bend 1 2 4 101.46559 0.00006
11 Bend 2 3 9 109.96470 -0.00003
12 Bend 2 4 5 118.59456 0.00005
13 Bend 3 2 4 95.16098 -0.00009
14 Bend 4 5 6 112.13783 0.00018
15 Bend 4 5 7 112.41370 -0.00008
16 Bend 4 5 8 107.17369 -0.00001
17 Bend 6 5 7 107.31580 -0.00003
18 Bend 6 5 8 108.87071 -0.00002
19 Bend 7 5 8 108.85152 -0.00004
20 Torsion 1 2 3 9 31.36432 0.00001
21 Torsion 1 2 4 5 135.86774 -0.00001
22 Torsion 2 4 5 6 -58.39772 0.00002
23 Torsion 2 4 5 7 62.62518 0.00005
24 Torsion 2 4 5 8 -177.81714 -0.00005
25 Torsion 3 2 4 5 -114.09553 0.00001
26 Torsion 4 2 3 9 -72.55458 -0.00003
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 332.3
Time prior to 1st pass: 332.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3162619519 -2.83D+03 8.32D-05 1.44D-04 333.3
d= 0,ls=0.0,diis 2 -2043.3162895863 -2.76D-05 1.28D-05 2.94D-06 334.3
d= 0,ls=0.0,diis 3 -2043.3162893120 2.74D-07 7.04D-06 7.08D-06 335.4
Total DFT energy = -2043.316289311989
One electron energy = -4377.317132765005
Coulomb energy = 1693.304712038221
Exchange-Corr. energy = -142.016944738429
Nuclear repulsion energy = 782.713076153225
Numeric. integr. density = 97.999999391563
Total iterative time = 3.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093664D+00
MO Center= -1.9D+00, -4.0D-01, -6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.672816 2 S py 37 0.360375 2 S py
41 0.215597 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173977D+00
MO Center= -1.7D+00, -9.3D-01, 2.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331972 2 S s 72 0.295297 3 O s
6 0.262101 1 O s 101 0.222387 4 O s
33 -0.184298 2 S s 76 0.181687 3 O s
10 0.167220 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113580D+00
MO Center= -4.5D-01, -6.5D-01, -1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425915 4 O s 105 0.274637 4 O s
130 0.227726 5 C s 72 -0.221232 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078825D+00
MO Center= -2.2D+00, -1.1D+00, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387114 1 O s 72 -0.375430 3 O s
76 -0.226687 3 O s 10 0.217727 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188377D-01
MO Center= 9.5D-01, 3.1D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348284 8 Cl s 195 0.308117 7 Cl s
158 0.306115 6 Cl s 130 0.268225 5 C s
101 -0.201415 4 O s 231 -0.197158 8 Cl s
157 -0.171781 6 Cl s 194 -0.172358 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527613D-01
MO Center= 1.5D+00, 1.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550246 8 Cl s 158 -0.322114 6 Cl s
195 -0.304408 7 Cl s 231 -0.302751 8 Cl s
233 0.193620 8 Cl s 157 0.179052 6 Cl s
194 0.169167 7 Cl s 230 -0.167166 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474439D-01
MO Center= 6.1D-01, 1.0D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.506089 7 Cl s 158 0.495906 6 Cl s
194 0.281667 7 Cl s 157 -0.276116 6 Cl s
196 -0.196069 7 Cl s 159 0.192891 6 Cl s
193 0.155695 7 Cl s 156 -0.152640 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525266D-01
MO Center= -1.4D+00, -8.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485653 2 S s 33 -0.234509 2 S s
6 -0.221532 1 O s 10 -0.171413 1 O s
232 0.169377 8 Cl s 35 0.154646 2 S s
74 0.154841 3 O py
Vector 32 Occ=2.000000D+00 E=-6.585023D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318359 5 C s 232 -0.197702 8 Cl s
74 0.170539 3 O py 102 0.165683 4 O px
195 -0.160285 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.856383D-01
MO Center= -4.7D-01, -8.1D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.301045 5 C s 130 0.275508 5 C s
158 -0.193926 6 Cl s 74 -0.170395 3 O py
34 0.168774 2 S s 195 -0.155737 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.486278D-01
MO Center= -1.1D+00, -5.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.244322 5 C s 10 0.235726 1 O s
34 -0.214392 2 S s 6 0.174298 1 O s
35 -0.153881 2 S s
Vector 35 Occ=2.000000D+00 E=-5.366177D-01
MO Center= -6.9D-01, -6.9D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197302 2 S py 138 -0.194405 5 C s
10 0.166084 1 O s 243 0.159306 8 Cl px
103 0.151074 4 O py 233 0.151788 8 Cl s
131 -0.150028 5 C px
Vector 36 Occ=2.000000D+00 E=-5.185071D-01
MO Center= 3.1D-01, 1.8D-01, -9.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.225411 5 C pz 104 0.198708 4 O pz
170 0.178004 6 Cl py 108 0.174225 4 O pz
208 -0.154690 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021783D-01
MO Center= -7.0D-01, -5.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.210029 3 O pz 46 0.188306 2 S py
79 0.162114 3 O pz 243 -0.162157 8 Cl px
76 0.155608 3 O s 131 0.155350 5 C px
Vector 38 Occ=2.000000D+00 E=-4.575678D-01
MO Center= -7.2D-01, -5.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.271274 5 C s 105 -0.192299 4 O s
73 0.187428 3 O px 45 0.175600 2 S px
77 0.167714 3 O px 243 -0.166212 8 Cl px
208 0.164297 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.411040D-01
MO Center= -2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264576 1 O px 11 0.222019 1 O px
46 -0.213231 2 S py 3 0.179117 1 O px
Vector 40 Occ=2.000000D+00 E=-4.156859D-01
MO Center= -1.1D+00, -6.9D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.271786 3 O px 77 0.252847 3 O px
138 0.194790 5 C s 69 0.186935 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928785D-01
MO Center= -5.6D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.235928 5 C s 244 -0.175976 8 Cl py
9 -0.171688 1 O pz 104 -0.166815 4 O pz
108 -0.160368 4 O pz 169 -0.159057 6 Cl px
13 -0.157407 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.726680D-01
MO Center= 5.8D-01, -8.5D-02, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324559 7 Cl px 245 0.205694 8 Cl pz
197 -0.203913 7 Cl px 209 0.199621 7 Cl px
243 0.192086 8 Cl px 203 0.153634 7 Cl px
244 0.151028 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667672D-01
MO Center= -2.8D-01, -1.6D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286931 6 Cl px 172 0.183105 6 Cl px
245 -0.183011 8 Cl pz 160 -0.179442 6 Cl px
244 0.162844 8 Cl py 9 -0.154268 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614683D-01
MO Center= 4.9D-01, 9.5D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359356 7 Cl py 170 0.308870 6 Cl py
198 -0.223886 7 Cl py 210 0.217367 7 Cl py
161 -0.192792 6 Cl py 171 0.191224 6 Cl pz
173 0.183677 6 Cl py 204 0.168752 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.486140D-01
MO Center= 3.3D-01, -5.0D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244046 7 Cl pz 245 0.243352 8 Cl pz
104 0.232437 4 O pz 108 0.230148 4 O pz
171 0.225165 6 Cl pz 248 0.163441 8 Cl pz
100 0.160497 4 O pz 199 -0.156211 7 Cl pz
236 -0.150697 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324601D-01
MO Center= 1.6D-01, 2.8D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.324899 6 Cl px 244 -0.276002 8 Cl py
206 0.231758 7 Cl px 172 0.220529 6 Cl px
160 -0.200373 6 Cl px 247 -0.181564 8 Cl py
35 0.172133 2 S s 235 0.169981 8 Cl py
8 -0.164103 1 O py 12 -0.162130 1 O py
Vector 47 Occ=2.000000D+00 E=-3.289043D-01
MO Center= 4.7D-01, -3.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.301160 8 Cl py 243 0.212913 8 Cl px
35 0.207875 2 S s 247 0.200930 8 Cl py
235 -0.184873 8 Cl py 206 -0.180787 7 Cl px
8 -0.155998 1 O py 12 -0.156231 1 O py
106 0.152746 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251823D-01
MO Center= 4.6D-01, 4.9D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.253276 7 Cl px 169 0.239979 6 Cl px
207 -0.196447 7 Cl py 245 0.197074 8 Cl pz
209 -0.177137 7 Cl px 170 0.175343 6 Cl py
172 0.167191 6 Cl px 108 -0.157864 4 O pz
197 0.155825 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.176878D-01
MO Center= 1.1D+00, 7.2D-01, 6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311746 8 Cl pz 207 0.286456 7 Cl py
171 -0.269170 6 Cl pz 248 0.214591 8 Cl pz
170 -0.195989 6 Cl py 210 0.196028 7 Cl py
206 -0.189333 7 Cl px 236 -0.189848 8 Cl pz
174 -0.187651 6 Cl pz 198 -0.175061 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.293784D-02
MO Center= -1.4D+00, -2.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.449426 5 C s 48 -0.760887 2 S px
212 -0.671678 7 Cl s 175 -0.658246 6 Cl s
45 -0.501766 2 S px 80 -0.398047 3 O s
140 0.367106 5 C py 109 0.352030 4 O s
42 -0.243465 2 S px 110 -0.233498 4 O px
Vector 51 Occ=0.000000D+00 E=-6.763820D-02
MO Center= 1.0D+00, 3.5D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.977642 5 C s 249 -1.517597 8 Cl s
175 -1.345717 6 Cl s 212 -1.289922 7 Cl s
134 0.742653 5 C s 139 0.599862 5 C px
140 0.480507 5 C py 130 0.473420 5 C s
215 0.443601 7 Cl pz 250 0.440711 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.132882D-02
MO Center= -1.4D+00, -7.8D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.941785 7 Cl s 50 0.787674 2 S pz
80 -0.732597 3 O s 14 0.679286 1 O s
268 0.651590 9 H s 51 -0.601423 2 S s
141 -0.569389 5 C pz 138 -0.469967 5 C s
267 0.425634 9 H s 47 0.344241 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.796811D-02
MO Center= -2.5D-01, -1.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.497576 6 Cl s 249 -1.357197 8 Cl s
139 0.961673 5 C px 140 -0.886642 5 C py
138 -0.616810 5 C s 268 0.560851 9 H s
109 0.488718 4 O s 177 -0.476751 6 Cl py
250 0.458601 8 Cl px 178 0.434168 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.511277D-02
MO Center= -2.5D-01, -9.9D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.373162 5 C s 212 -1.279872 7 Cl s
249 1.190427 8 Cl s 268 0.884784 9 H s
139 -0.877593 5 C px 175 -0.717004 6 Cl s
109 -0.671245 4 O s 140 0.603331 5 C py
215 0.579114 7 Cl pz 141 0.482266 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.079055D-03
MO Center= -9.7D-01, 1.8D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.205148 7 Cl s 14 -0.920309 1 O s
249 -0.896074 8 Cl s 50 -0.881106 2 S pz
141 -0.849541 5 C pz 80 0.693514 3 O s
175 -0.694096 6 Cl s 268 0.620138 9 H s
138 0.613094 5 C s 139 0.565935 5 C px
Vector 56 Occ=0.000000D+00 E= 1.557295D-02
MO Center= 3.1D-01, 8.5D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.179054 8 Cl s 139 -2.386044 5 C px
51 -1.952873 2 S s 138 -1.559184 5 C s
140 1.524226 5 C py 250 -1.192075 8 Cl px
175 -1.037483 6 Cl s 134 1.002677 5 C s
53 -0.692333 2 S py 212 -0.674936 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.890837D-02
MO Center= -1.5D+00, -6.2D-01, -8.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.382305 5 C s 139 -2.072298 5 C px
249 1.825802 8 Cl s 175 -1.748814 6 Cl s
35 1.490614 2 S s 52 -1.424016 2 S px
212 -1.002656 7 Cl s 109 -0.951292 4 O s
49 -0.935529 2 S py 140 0.813701 5 C py
Vector 58 Occ=0.000000D+00 E= 3.269190D-02
MO Center= -4.7D-01, -3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.350167 2 S s 268 -0.745254 9 H s
14 -0.730853 1 O s 140 -0.685382 5 C py
52 0.662536 2 S px 35 0.581744 2 S s
48 -0.543691 2 S px 53 -0.501761 2 S py
250 0.503631 8 Cl px 175 0.497935 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.793233D-02
MO Center= 6.5D-01, 2.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.153913 7 Cl s 138 -1.751110 5 C s
215 -1.421503 7 Cl pz 175 -1.333579 6 Cl s
178 -0.896100 6 Cl pz 141 -0.865937 5 C pz
51 0.837264 2 S s 54 -0.715414 2 S pz
177 0.697949 6 Cl py 139 0.612588 5 C px
Vector 60 Occ=0.000000D+00 E= 5.682028D-02
MO Center= -4.3D-02, 4.7D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.806009 7 Cl s 249 -1.676220 8 Cl s
52 -1.312817 2 S px 139 1.104795 5 C px
175 1.057476 6 Cl s 250 1.027536 8 Cl px
48 1.014327 2 S px 177 -0.970315 6 Cl py
51 0.863233 2 S s 138 -0.846262 5 C s
Vector 61 Occ=0.000000D+00 E= 6.443521D-02
MO Center= 5.9D-01, -1.8D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.191037 5 C s 51 -5.541971 2 S s
139 -4.188303 5 C px 175 -3.057990 6 Cl s
52 -2.051852 2 S px 212 -1.778111 7 Cl s
249 1.482149 8 Cl s 80 1.103774 3 O s
14 1.034241 1 O s 268 1.012314 9 H s
Vector 62 Occ=0.000000D+00 E= 7.032511D-02
MO Center= -7.6D-01, -7.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.100594 2 S s 138 -4.023851 5 C s
53 -2.003291 2 S py 249 1.822957 8 Cl s
268 -1.818819 9 H s 80 -1.104915 3 O s
14 -1.090794 1 O s 212 0.855856 7 Cl s
139 -0.707768 5 C px 267 0.705029 9 H s
Vector 63 Occ=0.000000D+00 E= 7.831869D-02
MO Center= -5.0D-01, 1.7D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.388619 5 C s 175 -3.923544 6 Cl s
140 3.688935 5 C py 51 -2.252648 2 S s
212 -2.138231 7 Cl s 134 -1.463665 5 C s
215 1.420086 7 Cl pz 54 -1.410493 2 S pz
178 -1.306195 6 Cl pz 50 0.882231 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.426448D-02
MO Center= -8.2D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.066618 2 S s 140 2.332093 5 C py
175 -2.090858 6 Cl s 53 -2.071856 2 S py
54 1.723427 2 S pz 268 -1.702677 9 H s
138 1.518649 5 C s 14 -1.423492 1 O s
50 -1.117125 2 S pz 134 -1.039879 5 C s
Vector 65 Occ=0.000000D+00 E= 9.237832D-02
MO Center= -2.3D-01, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.334959 5 C s 51 -5.208217 2 S s
175 -2.742989 6 Cl s 52 -2.148653 2 S px
80 1.972426 3 O s 141 -1.632709 5 C pz
249 -1.623767 8 Cl s 267 -1.350149 9 H s
268 1.293239 9 H s 177 1.175549 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004036D-01
MO Center= 4.9D-01, -1.3D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.901426 7 Cl s 141 2.691222 5 C pz
138 1.721624 5 C s 175 1.629446 6 Cl s
268 -1.521338 9 H s 139 -1.387964 5 C px
249 1.305373 8 Cl s 53 -1.287568 2 S py
109 -0.947252 4 O s 51 0.925648 2 S s
Vector 67 Occ=0.000000D+00 E= 1.075765D-01
MO Center= 6.6D-01, 2.7D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.908111 5 C s 249 -7.838758 8 Cl s
212 -7.533929 7 Cl s 139 6.901811 5 C px
141 4.086156 5 C pz 51 3.510537 2 S s
215 1.844263 7 Cl pz 213 -1.725585 7 Cl px
250 1.690144 8 Cl px 140 1.658478 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084760D-01
MO Center= 6.9D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.816644 5 C px 249 -6.387855 8 Cl s
51 6.102752 2 S s 141 -5.467766 5 C pz
175 -4.983228 6 Cl s 212 2.705984 7 Cl s
138 2.451920 5 C s 140 2.399936 5 C py
52 2.055006 2 S px 54 1.768410 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.128965D-01
MO Center= 1.3D+00, 3.6D-01, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.646962 5 C s 212 -7.374857 7 Cl s
175 -6.703189 6 Cl s 140 3.747981 5 C py
215 2.772148 7 Cl pz 178 -2.111241 6 Cl pz
51 -2.067620 2 S s 177 1.625895 6 Cl py
249 -1.556065 8 Cl s 139 -1.534453 5 C px
Vector 70 Occ=0.000000D+00 E= 1.195227D-01
MO Center= 4.8D-01, -5.0D-03, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.564671 5 C s 212 -9.098465 7 Cl s
249 -5.517569 8 Cl s 141 4.670867 5 C pz
139 3.724683 5 C px 51 2.273110 2 S s
140 2.046076 5 C py 215 1.872551 7 Cl pz
175 -1.648330 6 Cl s 252 -1.641730 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229083D-01
MO Center= 6.8D-01, 8.6D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.181557 5 C pz 212 -2.838312 7 Cl s
175 2.232017 6 Cl s 214 2.121690 7 Cl py
177 -1.682491 6 Cl py 51 -1.361993 2 S s
138 1.255900 5 C s 178 -1.123252 6 Cl pz
140 -1.050179 5 C py 213 -1.040026 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285685D-01
MO Center= 1.9D-01, 8.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.834182 5 C s 175 -12.979889 6 Cl s
212 -7.162021 7 Cl s 140 6.546683 5 C py
51 3.150797 2 S s 139 -2.826386 5 C px
177 2.796518 6 Cl py 215 2.540829 7 Cl pz
178 -2.323690 6 Cl pz 14 -1.995947 1 O s
Vector 73 Occ=0.000000D+00 E= 1.380745D-01
MO Center= 4.7D-01, -8.9D-02, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.283540 5 C s 249 -13.359559 8 Cl s
212 -7.311884 7 Cl s 139 5.738146 5 C px
175 -5.654567 6 Cl s 250 3.454976 8 Cl px
109 -2.548057 4 O s 140 -2.199573 5 C py
176 -1.792699 6 Cl px 177 1.757682 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.488156D-01
MO Center= 9.8D-01, 2.6D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.402771 8 Cl s 51 -2.390088 2 S s
233 -2.200947 8 Cl s 175 -2.042645 6 Cl s
250 -1.928698 8 Cl px 251 1.666282 8 Cl py
141 -1.555021 5 C pz 35 -1.258130 2 S s
196 1.177668 7 Cl s 110 -1.100433 4 O px
Vector 75 Occ=0.000000D+00 E= 1.508249D-01
MO Center= -2.5D-01, -1.3D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.726039 5 C s 249 -12.193242 8 Cl s
139 5.185523 5 C px 140 -4.175707 5 C py
51 -3.649494 2 S s 141 -3.472386 5 C pz
250 3.202916 8 Cl px 14 2.326603 1 O s
52 -1.879968 2 S px 178 1.653434 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.740525D-01
MO Center= -4.2D-01, 3.3D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.326277 7 Cl s 141 -6.683305 5 C pz
138 -6.342905 5 C s 175 -4.454412 6 Cl s
215 -4.188865 7 Cl pz 249 -3.252498 8 Cl s
140 -3.149725 5 C py 51 -2.486636 2 S s
196 -2.420040 7 Cl s 159 2.226842 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.828164D-01
MO Center= -1.1D+00, -1.0D+00, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.772172 5 C s 249 -14.758066 8 Cl s
139 6.653010 5 C px 51 -5.252882 2 S s
175 -4.246072 6 Cl s 250 3.664364 8 Cl px
35 -2.561503 2 S s 141 -2.461740 5 C pz
251 -2.042125 8 Cl py 14 1.994748 1 O s
Vector 78 Occ=0.000000D+00 E= 1.930253D-01
MO Center= -7.4D-01, 6.1D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.759196 5 C s 175 -8.577037 6 Cl s
140 5.144005 5 C py 139 4.210519 5 C px
35 -3.877455 2 S s 80 2.965913 3 O s
14 2.839521 1 O s 212 -2.595452 7 Cl s
249 -1.964228 8 Cl s 49 1.817904 2 S py
Vector 79 Occ=0.000000D+00 E= 2.025797D-01
MO Center= -2.2D-01, 7.8D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.821538 5 C s 175 -23.430356 6 Cl s
212 -16.575838 7 Cl s 139 -14.957561 5 C px
140 10.809396 5 C py 51 -8.145398 2 S s
109 -7.083209 4 O s 249 6.323315 8 Cl s
178 -4.672243 6 Cl pz 177 4.450636 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.196690D-01
MO Center= -1.3D+00, -7.2D-01, -1.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.498620 5 C s 212 -8.580145 7 Cl s
140 5.787464 5 C py 175 -5.477727 6 Cl s
35 3.099590 2 S s 51 -2.595439 2 S s
215 2.239451 7 Cl pz 52 -1.939436 2 S px
109 -1.722285 4 O s 134 1.627771 5 C s
Vector 81 Occ=0.000000D+00 E= 2.308931D-01
MO Center= -1.4D+00, -9.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.033400 5 C s 212 -14.603840 7 Cl s
175 -11.222929 6 Cl s 140 6.366178 5 C py
139 -5.088101 5 C px 51 -3.900980 2 S s
134 -3.835387 5 C s 141 3.679784 5 C pz
215 3.382858 7 Cl pz 178 -2.341099 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.353247D-01
MO Center= -1.2D+00, -7.6D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.426797 5 C s 175 -12.192968 6 Cl s
249 -12.226548 8 Cl s 212 -10.713962 7 Cl s
140 5.569835 5 C py 139 4.818803 5 C px
35 2.817394 2 S s 215 2.682923 7 Cl pz
178 -2.524849 6 Cl pz 109 -2.450732 4 O s
Vector 83 Occ=0.000000D+00 E= 2.440049D-01
MO Center= -1.9D+00, -9.5D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.595612 5 C px 249 -7.494047 8 Cl s
138 -5.437314 5 C s 109 4.581655 4 O s
51 4.275614 2 S s 140 -3.968321 5 C py
80 3.561100 3 O s 212 3.447884 7 Cl s
175 3.232793 6 Cl s 134 -3.142531 5 C s
Vector 84 Occ=0.000000D+00 E= 2.569935D-01
MO Center= -2.0D+00, -1.6D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.924251 5 C s 249 -9.097052 8 Cl s
212 -6.642621 7 Cl s 175 -4.693587 6 Cl s
110 -3.944883 4 O px 139 3.943411 5 C px
51 -3.794228 2 S s 48 -3.393298 2 S px
80 -2.506621 3 O s 50 2.392451 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.679178D-01
MO Center= -1.4D+00, -8.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.994206 8 Cl s 139 -10.361998 5 C px
51 -7.610056 2 S s 140 5.588306 5 C py
175 -5.553953 6 Cl s 109 4.462470 4 O s
212 -4.167995 7 Cl s 48 -4.066543 2 S px
138 3.341790 5 C s 250 -2.775035 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.791629D-01
MO Center= -1.0D+00, -3.7D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.006410 8 Cl s 212 5.831343 7 Cl s
139 4.556433 5 C px 80 4.344330 3 O s
140 -4.243471 5 C py 141 -4.038535 5 C pz
134 2.856400 5 C s 49 2.822690 2 S py
109 -2.435535 4 O s 83 -2.170733 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.868793D-01
MO Center= -1.3D+00, -1.0D+00, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.091830 5 C s 51 -13.245036 2 S s
249 -10.864061 8 Cl s 175 -8.148975 6 Cl s
141 -5.027348 5 C pz 80 4.830683 3 O s
53 3.698933 2 S py 250 3.323768 8 Cl px
14 2.884033 1 O s 109 -2.533905 4 O s
Vector 88 Occ=0.000000D+00 E= 2.932275D-01
MO Center= -5.8D-01, -9.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.588352 5 C s 212 -8.496634 7 Cl s
249 -6.957946 8 Cl s 51 -6.903252 2 S s
141 6.614296 5 C pz 14 5.671419 1 O s
140 -4.272007 5 C py 175 3.661316 6 Cl s
50 2.824605 2 S pz 110 -2.646524 4 O px
Vector 89 Occ=0.000000D+00 E= 3.037977D-01
MO Center= -5.8D-01, -1.0D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.576856 5 C s 175 -5.848169 6 Cl s
212 -3.225313 7 Cl s 109 -3.081350 4 O s
50 2.996410 2 S pz 80 -2.798527 3 O s
51 2.642063 2 S s 49 -2.585862 2 S py
110 -1.908299 4 O px 177 1.588069 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.102922D-01
MO Center= -1.4D+00, -8.6D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.140861 5 C s 249 -8.483874 8 Cl s
212 -5.968714 7 Cl s 175 -5.513585 6 Cl s
109 -4.599565 4 O s 267 2.937179 9 H s
250 2.190982 8 Cl px 14 -2.059656 1 O s
82 1.720314 3 O py 80 -1.562546 3 O s
Vector 91 Occ=0.000000D+00 E= 3.247205D-01
MO Center= -7.4D-02, -7.9D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.596281 5 C s 175 -14.825951 6 Cl s
212 -9.454466 7 Cl s 80 -6.109123 3 O s
140 4.783788 5 C py 139 -4.442992 5 C px
267 3.928640 9 H s 141 -3.546321 5 C pz
215 3.391392 7 Cl pz 14 -3.262257 1 O s
Vector 92 Occ=0.000000D+00 E= 3.368570D-01
MO Center= -3.4D-01, -9.4D-02, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.622643 5 C s 14 7.990866 1 O s
249 -7.352407 8 Cl s 139 5.331492 5 C px
140 -3.621948 5 C py 109 -3.439578 4 O s
51 -2.671010 2 S s 48 2.073083 2 S px
49 1.965426 2 S py 50 1.971809 2 S pz
Vector 93 Occ=0.000000D+00 E= 3.387457D-01
MO Center= -1.7D-01, -1.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.863915 3 O s 138 -6.819069 5 C s
51 -5.406656 2 S s 14 -4.310095 1 O s
175 3.759333 6 Cl s 50 -3.517612 2 S pz
140 -3.479274 5 C py 134 3.191672 5 C s
212 3.114212 7 Cl s 83 -2.524455 3 O pz
Vector 94 Occ=0.000000D+00 E= 3.512015D-01
MO Center= -3.2D-02, 5.2D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.760815 5 C s 175 -8.745375 6 Cl s
14 -4.651713 1 O s 50 -3.947134 2 S pz
267 3.126195 9 H s 139 -2.823725 5 C px
178 -2.697060 6 Cl pz 80 -2.666465 3 O s
159 2.662564 6 Cl s 48 -2.510280 2 S px
Vector 95 Occ=0.000000D+00 E= 3.596428D-01
MO Center= -2.2D-02, 3.9D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.589075 5 C s 212 -16.351851 7 Cl s
175 -12.554409 6 Cl s 139 -9.743354 5 C px
109 -8.585732 4 O s 140 8.021408 5 C py
141 5.357281 5 C pz 249 4.714455 8 Cl s
14 -4.561897 1 O s 134 -4.079166 5 C s
Vector 96 Occ=0.000000D+00 E= 3.770922D-01
MO Center= 4.1D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.477001 5 C s 51 -6.190998 2 S s
80 5.695082 3 O s 249 -4.207429 8 Cl s
109 -3.386485 4 O s 175 -2.658258 6 Cl s
233 2.557426 8 Cl s 134 2.469969 5 C s
135 -2.226362 5 C px 111 -2.048967 4 O py
Vector 97 Occ=0.000000D+00 E= 3.849410D-01
MO Center= -6.5D-01, 2.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.801711 5 C s 134 7.361212 5 C s
212 -6.414825 7 Cl s 249 -4.574040 8 Cl s
141 3.694320 5 C pz 80 -2.888109 3 O s
267 2.564943 9 H s 109 -2.333599 4 O s
51 -2.224825 2 S s 130 -2.120617 5 C s
Vector 98 Occ=0.000000D+00 E= 3.947034D-01
MO Center= 2.1D-01, 9.6D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.515066 5 C s 175 -14.258529 6 Cl s
134 10.020756 5 C s 109 -9.641394 4 O s
212 -8.363951 7 Cl s 139 -6.743996 5 C px
140 4.986866 5 C py 196 -3.839025 7 Cl s
233 -2.734985 8 Cl s 51 -2.713194 2 S s
Vector 99 Occ=0.000000D+00 E= 4.019000D-01
MO Center= -2.5D-01, 2.7D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.886116 5 C s 212 -11.807330 7 Cl s
175 -9.217607 6 Cl s 139 -6.188159 5 C px
14 -5.877958 1 O s 109 -5.878865 4 O s
134 4.339040 5 C s 141 4.076595 5 C pz
140 3.486839 5 C py 50 -3.228171 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076322D-01
MO Center= 1.5D-01, 3.8D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.356686 5 C s 212 -4.678501 7 Cl s
175 -4.273577 6 Cl s 139 -3.247281 5 C px
80 -2.073408 3 O s 109 -1.820687 4 O s
211 1.791470 7 Cl pz 14 1.622791 1 O s
134 -1.527678 5 C s 140 1.478138 5 C py
Vector 101 Occ=0.000000D+00 E= 4.236899D-01
MO Center= 1.7D+00, -2.4D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.707435 7 Cl s 249 -1.680695 8 Cl s
134 1.653872 5 C s 248 -1.533959 8 Cl pz
80 1.486582 3 O s 139 1.450933 5 C px
109 -1.376875 4 O s 233 -1.353244 8 Cl s
137 1.256463 5 C pz 209 -1.058132 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.272778D-01
MO Center= 1.7D+00, 1.3D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.046373 5 C s 249 -3.327652 8 Cl s
14 2.383983 1 O s 159 -2.239015 6 Cl s
139 1.958135 5 C px 247 -1.534102 8 Cl py
51 -1.444066 2 S s 109 -1.234172 4 O s
136 1.215777 5 C py 105 1.188827 4 O s
Vector 103 Occ=0.000000D+00 E= 4.346957D-01
MO Center= 1.0D+00, 5.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.336590 5 C s 249 -3.130248 8 Cl s
138 3.017690 5 C s 139 2.138786 5 C px
267 1.132488 9 H s 172 -1.121123 6 Cl px
130 -1.022238 5 C s 212 -0.943544 7 Cl s
211 0.868637 7 Cl pz 210 -0.863879 7 Cl py
Vector 104 Occ=0.000000D+00 E= 4.363084D-01
MO Center= 1.1D+00, 3.9D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.419216 8 Cl s 134 2.303949 5 C s
139 2.229563 5 C px 80 -1.232421 3 O s
209 -1.186843 7 Cl px 51 1.165761 2 S s
252 -1.115131 8 Cl pz 213 0.955782 7 Cl px
35 -0.946786 2 S s 267 0.922284 9 H s
Vector 105 Occ=0.000000D+00 E= 4.381767D-01
MO Center= 6.1D-01, 5.2D-01, -5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.480897 8 Cl s 110 1.762328 4 O px
51 1.635003 2 S s 134 -1.590937 5 C s
246 -1.353734 8 Cl px 136 1.267739 5 C py
35 1.249291 2 S s 135 -1.253591 5 C px
196 -1.199096 7 Cl s 138 -1.167410 5 C s
Vector 106 Occ=0.000000D+00 E= 4.439100D-01
MO Center= 6.4D-01, 9.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.063224 8 Cl s 139 -2.980968 5 C px
134 -2.849057 5 C s 35 1.771354 2 S s
212 -1.744054 7 Cl s 14 -1.637024 1 O s
80 -1.555942 3 O s 49 -1.472621 2 S py
138 -1.199167 5 C s 210 1.165221 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.562956D-01
MO Center= 3.6D-01, 4.3D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.029154 8 Cl s 139 -6.527124 5 C px
138 -6.311826 5 C s 14 -5.481487 1 O s
35 4.230906 2 S s 134 -3.701674 5 C s
80 -3.456897 3 O s 49 -3.124546 2 S py
48 -2.190965 2 S px 109 2.033857 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697393D-01
MO Center= 5.4D-01, 2.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.353094 8 Cl s 138 -5.330846 5 C s
139 -4.829617 5 C px 80 -4.248661 3 O s
267 2.697663 9 H s 134 -2.540321 5 C s
109 2.020577 4 O s 196 1.866597 7 Cl s
111 1.631561 4 O py 49 -1.443650 2 S py
Vector 109 Occ=0.000000D+00 E= 4.783934D-01
MO Center= 1.1D+00, 5.6D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.022540 6 Cl s 138 5.492605 5 C s
212 -4.209570 7 Cl s 140 3.548441 5 C py
35 -3.356197 2 S s 80 2.957971 3 O s
249 2.848707 8 Cl s 233 -2.165891 8 Cl s
267 -1.879345 9 H s 51 1.788875 2 S s
Vector 110 Occ=0.000000D+00 E= 4.866434D-01
MO Center= 6.7D-01, 2.6D-02, 8.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.493512 5 C s 80 -5.362906 3 O s
212 -5.251249 7 Cl s 109 2.665303 4 O s
50 2.595964 2 S pz 267 2.507934 9 H s
134 -2.411425 5 C s 14 2.322373 1 O s
139 2.190368 5 C px 233 -1.882611 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.910779D-01
MO Center= 1.8D-01, 2.4D-01, 8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.762080 5 C s 175 -9.119314 6 Cl s
212 -8.163750 7 Cl s 140 6.855221 5 C py
249 6.090064 8 Cl s 14 -5.515987 1 O s
139 -5.457202 5 C px 80 -3.611189 3 O s
134 -2.993703 5 C s 196 -2.928210 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.964722D-01
MO Center= 4.8D-01, -2.3D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.620666 6 Cl s 14 2.741261 1 O s
35 2.676296 2 S s 50 2.512388 2 S pz
109 -2.327140 4 O s 267 -2.161143 9 H s
80 -2.055268 3 O s 82 -1.436406 3 O py
110 1.432515 4 O px 212 -1.355550 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.190122D-01
MO Center= -6.6D-01, -2.8D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.464418 5 C s 51 -10.601350 2 S s
212 -9.992591 7 Cl s 139 -7.202254 5 C px
175 -6.588910 6 Cl s 35 -6.004417 2 S s
159 -5.264387 6 Cl s 140 4.587300 5 C py
267 3.817262 9 H s 196 -3.058451 7 Cl s
center of mass
--------------
x = -0.06947746 y = 0.01087051 z = -0.07242094
moments of inertia (a.u.)
------------------
1385.363227505487 -439.888207701569 30.228257105789
-439.888207701569 2575.354248245680 55.042926277837
30.228257105789 55.042926277837 2531.864018889143
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.446989 5.872221 5.872221 -12.191430
1 0 1 0 -0.345974 1.202727 1.202727 -2.751428
1 0 0 1 0.513493 3.317395 3.317395 -6.121298
2 2 0 0 -53.609941 -490.996571 -490.996571 928.383200
2 1 1 0 0.560003 -113.854284 -113.854284 228.268572
2 1 0 1 -2.723480 7.562429 7.562429 -17.848337
2 0 2 0 -51.093582 -194.727588 -194.727588 338.361594
2 0 1 1 -2.736812 14.199446 14.199446 -31.135705
2 0 0 2 -56.493396 -204.388942 -204.388942 352.284488
Line search:
step= 1.00 grad=-1.8D-06 hess= 1.6D-06 energy= -2043.316289 mode=accept
new step= 1.00 predicted energy= -2043.316289
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.49449107 -1.10540752 -1.18795069
2 S 16.0000 -1.91730018 -0.39806614 -0.06841452
3 O 8.0000 -2.13814688 -1.28643833 1.26804692
4 O 8.0000 -0.16885146 -0.80688683 -0.25110303
5 C 6.0000 0.73925069 0.16890090 -0.09308501
6 Cl 17.0000 0.47949970 1.54351507 -1.26637303
7 Cl 17.0000 0.71609834 0.87768599 1.58769588
8 Cl 17.0000 2.35323207 -0.55520429 -0.39554120
9 H 1.0000 -2.12832528 -2.23242416 1.04365745
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.7130761532
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.1914303090 -2.7514283680 -6.1212976045
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 335.5
Time prior to 1st pass: 335.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3162899765 -2.83D+03 4.75D-06 4.12D-07 336.6
d= 0,ls=0.0,diis 2 -2043.3162897935 1.83D-07 3.30D-06 2.27D-06 337.6
Total DFT energy = -2043.316289793532
One electron energy = -4377.319548523164
Coulomb energy = 1693.307182899811
Exchange-Corr. energy = -142.017000323404
Nuclear repulsion energy = 782.713076153225
Numeric. integr. density = 97.999999391393
Total iterative time = 2.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093664D+00
MO Center= -1.9D+00, -4.0D-01, -6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.672776 2 S py 37 0.360353 2 S py
41 0.215717 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173978D+00
MO Center= -1.7D+00, -9.3D-01, 2.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332004 2 S s 72 0.295370 3 O s
6 0.262184 1 O s 101 0.222188 4 O s
33 -0.184318 2 S s 76 0.181734 3 O s
10 0.167264 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113544D+00
MO Center= -4.5D-01, -6.5D-01, -1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425981 4 O s 105 0.274687 4 O s
130 0.227758 5 C s 72 -0.221175 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078844D+00
MO Center= -2.2D+00, -1.1D+00, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387114 1 O s 72 -0.375419 3 O s
76 -0.226674 3 O s 10 0.217725 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188208D-01
MO Center= 9.5D-01, 3.1D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348256 8 Cl s 195 0.308153 7 Cl s
158 0.306133 6 Cl s 130 0.268193 5 C s
101 -0.201422 4 O s 231 -0.197143 8 Cl s
157 -0.171791 6 Cl s 194 -0.172378 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527501D-01
MO Center= 1.5D+00, 1.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550265 8 Cl s 158 -0.322081 6 Cl s
195 -0.304421 7 Cl s 231 -0.302762 8 Cl s
233 0.193631 8 Cl s 157 0.179033 6 Cl s
194 0.169174 7 Cl s 230 -0.167172 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474401D-01
MO Center= 6.1D-01, 1.1D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.506070 7 Cl s 158 0.495937 6 Cl s
194 0.281656 7 Cl s 157 -0.276133 6 Cl s
196 -0.196063 7 Cl s 159 0.192905 6 Cl s
193 0.155689 7 Cl s 156 -0.152650 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525217D-01
MO Center= -1.4D+00, -8.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485680 2 S s 33 -0.234523 2 S s
6 -0.221541 1 O s 10 -0.171424 1 O s
232 0.169356 8 Cl s 35 0.154654 2 S s
74 0.154870 3 O py
Vector 32 Occ=2.000000D+00 E=-6.584866D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318381 5 C s 232 -0.197721 8 Cl s
74 0.170540 3 O py 102 0.165687 4 O px
195 -0.160285 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.856323D-01
MO Center= -4.7D-01, -8.2D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.300963 5 C s 130 0.275480 5 C s
158 -0.193887 6 Cl s 74 -0.170422 3 O py
34 0.168868 2 S s 195 -0.155704 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.486255D-01
MO Center= -1.1D+00, -5.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.244510 5 C s 10 0.235792 1 O s
34 -0.214380 2 S s 6 0.174354 1 O s
35 -0.153875 2 S s
Vector 35 Occ=2.000000D+00 E=-5.366090D-01
MO Center= -6.9D-01, -6.9D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197493 2 S py 138 -0.194254 5 C s
10 0.165922 1 O s 243 0.159242 8 Cl px
103 0.151043 4 O py 233 0.151745 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.184875D-01
MO Center= 3.1D-01, 1.8D-01, -8.5D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.225416 5 C pz 104 0.198675 4 O pz
170 0.178010 6 Cl py 108 0.174198 4 O pz
208 -0.154736 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021761D-01
MO Center= -7.0D-01, -5.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.209956 3 O pz 46 0.188152 2 S py
79 0.162059 3 O pz 243 -0.162227 8 Cl px
76 0.155549 3 O s 131 0.155419 5 C px
Vector 38 Occ=2.000000D+00 E=-4.575612D-01
MO Center= -7.2D-01, -5.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.271371 5 C s 105 -0.192282 4 O s
73 0.187453 3 O px 45 0.175527 2 S px
77 0.167735 3 O px 243 -0.166181 8 Cl px
208 0.164284 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.411126D-01
MO Center= -2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264580 1 O px 11 0.222027 1 O px
46 -0.213196 2 S py 3 0.179119 1 O px
Vector 40 Occ=2.000000D+00 E=-4.156833D-01
MO Center= -1.1D+00, -6.9D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.271810 3 O px 77 0.252865 3 O px
138 0.194807 5 C s 69 0.186951 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928695D-01
MO Center= -5.6D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.235808 5 C s 244 -0.175916 8 Cl py
9 -0.171744 1 O pz 104 -0.166735 4 O pz
108 -0.160295 4 O pz 169 -0.158997 6 Cl px
13 -0.157459 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.726615D-01
MO Center= 5.8D-01, -8.5D-02, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324606 7 Cl px 245 0.205690 8 Cl pz
197 -0.203942 7 Cl px 209 0.199653 7 Cl px
243 0.192065 8 Cl px 203 0.153657 7 Cl px
244 0.150979 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667695D-01
MO Center= -2.8D-01, -1.6D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.287006 6 Cl px 172 0.183154 6 Cl px
245 -0.183014 8 Cl pz 160 -0.179489 6 Cl px
244 0.162822 8 Cl py 9 -0.154224 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614645D-01
MO Center= 5.0D-01, 9.5D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359345 7 Cl py 170 0.308894 6 Cl py
198 -0.223879 7 Cl py 210 0.217361 7 Cl py
161 -0.192808 6 Cl py 171 0.191145 6 Cl pz
173 0.183690 6 Cl py 204 0.168748 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.485986D-01
MO Center= 3.3D-01, -4.9D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244128 7 Cl pz 245 0.243359 8 Cl pz
104 0.232449 4 O pz 108 0.230164 4 O pz
171 0.225270 6 Cl pz 248 0.163446 8 Cl pz
100 0.160504 4 O pz 199 -0.156261 7 Cl pz
236 -0.150701 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324584D-01
MO Center= 1.6D-01, 2.8D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.324829 6 Cl px 244 -0.275829 8 Cl py
206 0.231692 7 Cl px 172 0.220486 6 Cl px
160 -0.200330 6 Cl px 247 -0.181448 8 Cl py
35 0.172271 2 S s 235 0.169877 8 Cl py
8 -0.164185 1 O py 12 -0.162214 1 O py
Vector 47 Occ=2.000000D+00 E=-3.288931D-01
MO Center= 4.7D-01, -3.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.301340 8 Cl py 243 0.212915 8 Cl px
35 0.207762 2 S s 247 0.201049 8 Cl py
235 -0.184984 8 Cl py 206 -0.180876 7 Cl px
8 -0.155858 1 O py 12 -0.156096 1 O py
106 0.152712 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251741D-01
MO Center= 4.6D-01, 4.9D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.253194 7 Cl px 169 0.239956 6 Cl px
207 -0.196522 7 Cl py 245 0.196993 8 Cl pz
209 -0.177079 7 Cl px 170 0.175409 6 Cl py
172 0.167176 6 Cl px 108 -0.157984 4 O pz
197 0.155774 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.176847D-01
MO Center= 1.1D+00, 7.2D-01, 6.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311845 8 Cl pz 207 0.286403 7 Cl py
171 -0.269108 6 Cl pz 248 0.214656 8 Cl pz
170 -0.195964 6 Cl py 210 0.195993 7 Cl py
206 -0.189372 7 Cl px 236 -0.189910 8 Cl pz
174 -0.187614 6 Cl pz 198 -0.175029 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.293145D-02
MO Center= -1.4D+00, -2.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.449620 5 C s 48 -0.760915 2 S px
212 -0.671695 7 Cl s 175 -0.658372 6 Cl s
45 -0.501741 2 S px 80 -0.398159 3 O s
140 0.367152 5 C py 109 0.352053 4 O s
42 -0.243453 2 S px 110 -0.233513 4 O px
Vector 51 Occ=0.000000D+00 E=-6.762642D-02
MO Center= 1.0D+00, 3.5D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.978273 5 C s 249 -1.517717 8 Cl s
175 -1.345990 6 Cl s 212 -1.290140 7 Cl s
134 0.742728 5 C s 139 0.599901 5 C px
140 0.480623 5 C py 130 0.473386 5 C s
215 0.443685 7 Cl pz 250 0.440740 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.132916D-02
MO Center= -1.4D+00, -7.8D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.941606 7 Cl s 50 0.787719 2 S pz
80 -0.732733 3 O s 14 0.679361 1 O s
268 0.651691 9 H s 51 -0.601492 2 S s
141 -0.569234 5 C pz 138 -0.469993 5 C s
267 0.425743 9 H s 47 0.344241 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.795915D-02
MO Center= -2.5D-01, -1.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.496254 6 Cl s 249 -1.355225 8 Cl s
139 0.960227 5 C px 140 -0.885571 5 C py
138 -0.614536 5 C s 268 0.562399 9 H s
109 0.487559 4 O s 177 -0.476473 6 Cl py
250 0.457924 8 Cl px 178 0.433705 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.510536D-02
MO Center= -2.5D-01, -9.9D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.374367 5 C s 212 -1.280224 7 Cl s
249 1.192548 8 Cl s 268 0.884043 9 H s
139 -0.879050 5 C px 175 -0.719834 6 Cl s
109 -0.672142 4 O s 140 0.604903 5 C py
215 0.579171 7 Cl pz 141 0.481673 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.074736D-03
MO Center= -9.7D-01, 1.9D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.205853 7 Cl s 14 -0.920043 1 O s
249 -0.896144 8 Cl s 50 -0.880853 2 S pz
141 -0.849960 5 C pz 80 0.693639 3 O s
175 -0.694364 6 Cl s 268 0.619662 9 H s
138 0.612540 5 C s 139 0.565977 5 C px
Vector 56 Occ=0.000000D+00 E= 1.557452D-02
MO Center= 3.1D-01, 8.5D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.179048 8 Cl s 139 -2.385871 5 C px
51 -1.952782 2 S s 138 -1.559640 5 C s
140 1.524214 5 C py 250 -1.191997 8 Cl px
175 -1.037389 6 Cl s 134 1.002643 5 C s
53 -0.692486 2 S py 212 -0.674754 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.890978D-02
MO Center= -1.5D+00, -6.2D-01, -8.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.382338 5 C s 139 -2.072966 5 C px
249 1.826758 8 Cl s 175 -1.749260 6 Cl s
35 1.490597 2 S s 52 -1.424107 2 S px
212 -1.003125 7 Cl s 109 -0.951399 4 O s
49 -0.935488 2 S py 140 0.814251 5 C py
Vector 58 Occ=0.000000D+00 E= 3.269380D-02
MO Center= -4.7D-01, -3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.350437 2 S s 268 -0.745140 9 H s
14 -0.730895 1 O s 140 -0.685178 5 C py
52 0.662815 2 S px 35 0.581723 2 S s
48 -0.543684 2 S px 53 -0.501753 2 S py
250 0.503537 8 Cl px 175 0.497847 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.793363D-02
MO Center= 6.5D-01, 2.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.153374 7 Cl s 138 -1.751008 5 C s
215 -1.421354 7 Cl pz 175 -1.333497 6 Cl s
178 -0.896099 6 Cl pz 141 -0.865605 5 C pz
51 0.837223 2 S s 54 -0.715484 2 S pz
177 0.697984 6 Cl py 139 0.612425 5 C px
Vector 60 Occ=0.000000D+00 E= 5.682129D-02
MO Center= -4.3D-02, 4.7D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.806260 7 Cl s 249 -1.675898 8 Cl s
52 -1.312741 2 S px 139 1.104548 5 C px
175 1.057400 6 Cl s 250 1.027520 8 Cl px
48 1.014413 2 S px 177 -0.970269 6 Cl py
51 0.863763 2 S s 138 -0.846718 5 C s
Vector 61 Occ=0.000000D+00 E= 6.443722D-02
MO Center= 5.9D-01, -1.8D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.192216 5 C s 51 -5.542254 2 S s
139 -4.188445 5 C px 175 -3.058466 6 Cl s
52 -2.052004 2 S px 212 -1.778330 7 Cl s
249 1.482075 8 Cl s 80 1.103950 3 O s
14 1.034243 1 O s 268 1.012259 9 H s
Vector 62 Occ=0.000000D+00 E= 7.032495D-02
MO Center= -7.6D-01, -7.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.100445 2 S s 138 -4.023570 5 C s
53 -2.003346 2 S py 249 1.823273 8 Cl s
268 -1.818923 9 H s 80 -1.104878 3 O s
14 -1.090807 1 O s 212 0.855238 7 Cl s
139 -0.708021 5 C px 267 0.705117 9 H s
Vector 63 Occ=0.000000D+00 E= 7.832146D-02
MO Center= -5.0D-01, 1.7D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.389589 5 C s 175 -3.923456 6 Cl s
140 3.688604 5 C py 51 -2.254396 2 S s
212 -2.138875 7 Cl s 134 -1.463395 5 C s
215 1.420177 7 Cl pz 54 -1.411017 2 S pz
178 -1.306147 6 Cl pz 50 0.882522 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.426521D-02
MO Center= -8.2D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.066693 2 S s 140 2.333160 5 C py
175 -2.091985 6 Cl s 53 -2.072096 2 S py
54 1.723185 2 S pz 268 -1.702720 9 H s
138 1.520653 5 C s 14 -1.423479 1 O s
50 -1.116890 2 S pz 134 -1.040338 5 C s
Vector 65 Occ=0.000000D+00 E= 9.237873D-02
MO Center= -2.3D-01, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.332652 5 C s 51 -5.208130 2 S s
175 -2.741956 6 Cl s 52 -2.148592 2 S px
80 1.972307 3 O s 141 -1.632763 5 C pz
249 -1.623211 8 Cl s 267 -1.350291 9 H s
268 1.293296 9 H s 177 1.175348 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004063D-01
MO Center= 4.9D-01, -1.3D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.900989 7 Cl s 141 2.691408 5 C pz
138 1.720301 5 C s 175 1.630352 6 Cl s
268 -1.521109 9 H s 139 -1.388833 5 C px
249 1.306247 8 Cl s 53 -1.287225 2 S py
109 -0.947266 4 O s 51 0.924320 2 S s
Vector 67 Occ=0.000000D+00 E= 1.075818D-01
MO Center= 6.5D-01, 2.7D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.900712 5 C s 249 -7.819422 8 Cl s
212 -7.540805 7 Cl s 139 6.880951 5 C px
141 4.101291 5 C pz 51 3.491639 2 S s
215 1.847237 7 Cl pz 213 -1.724108 7 Cl px
250 1.686093 8 Cl px 140 1.651517 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084799D-01
MO Center= 7.0D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.837218 5 C px 249 -6.412385 8 Cl s
51 6.112370 2 S s 141 -5.454903 5 C pz
175 -4.989098 6 Cl s 212 2.680469 7 Cl s
138 2.494681 5 C s 140 2.406323 5 C py
52 2.057153 2 S px 54 1.763819 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.128991D-01
MO Center= 1.3D+00, 3.6D-01, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.652567 5 C s 212 -7.379159 7 Cl s
175 -6.702358 6 Cl s 140 3.747600 5 C py
215 2.773227 7 Cl pz 178 -2.111305 6 Cl pz
51 -2.069753 2 S s 177 1.625444 6 Cl py
249 -1.556712 8 Cl s 139 -1.534741 5 C px
Vector 70 Occ=0.000000D+00 E= 1.195241D-01
MO Center= 4.8D-01, -4.6D-03, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.565621 5 C s 212 -9.098513 7 Cl s
249 -5.521106 8 Cl s 141 4.671089 5 C pz
139 3.728014 5 C px 51 2.274075 2 S s
140 2.045345 5 C py 215 1.872286 7 Cl pz
175 -1.647372 6 Cl s 252 -1.641797 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229090D-01
MO Center= 6.8D-01, 8.6D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.180695 5 C pz 212 -2.839608 7 Cl s
175 2.228257 6 Cl s 214 2.121512 7 Cl py
177 -1.681502 6 Cl py 51 -1.361158 2 S s
138 1.259991 5 C s 178 -1.123968 6 Cl pz
140 -1.048464 5 C py 213 -1.039872 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285685D-01
MO Center= 1.9D-01, 8.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.837236 5 C s 175 -12.981959 6 Cl s
212 -7.162159 7 Cl s 140 6.547155 5 C py
51 3.150681 2 S s 139 -2.826991 5 C px
177 2.797360 6 Cl py 215 2.541092 7 Cl pz
178 -2.323825 6 Cl pz 14 -1.996039 1 O s
Vector 73 Occ=0.000000D+00 E= 1.380754D-01
MO Center= 4.7D-01, -8.9D-02, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.280700 5 C s 249 -13.357841 8 Cl s
212 -7.311314 7 Cl s 139 5.737335 5 C px
175 -5.653239 6 Cl s 250 3.454609 8 Cl px
109 -2.548151 4 O s 140 -2.200230 5 C py
176 -1.792788 6 Cl px 177 1.757522 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.488199D-01
MO Center= 9.8D-01, 2.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.405876 8 Cl s 51 -2.388415 2 S s
233 -2.201328 8 Cl s 175 -2.042307 6 Cl s
250 -1.929778 8 Cl px 251 1.666360 8 Cl py
141 -1.554149 5 C pz 35 -1.258181 2 S s
196 1.177155 7 Cl s 110 -1.100404 4 O px
Vector 75 Occ=0.000000D+00 E= 1.508261D-01
MO Center= -2.5D-01, -1.3D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.724188 5 C s 249 -12.191650 8 Cl s
139 5.186010 5 C px 140 -4.176433 5 C py
51 -3.650515 2 S s 141 -3.474001 5 C pz
250 3.202216 8 Cl px 14 2.326907 1 O s
52 -1.880273 2 S px 178 1.653312 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.740524D-01
MO Center= -4.2D-01, 3.3D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.326672 7 Cl s 141 -6.683051 5 C pz
138 -6.346494 5 C s 175 -4.454001 6 Cl s
215 -4.189038 7 Cl pz 249 -3.249909 8 Cl s
140 -3.149301 5 C py 51 -2.485834 2 S s
196 -2.420012 7 Cl s 159 2.226970 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.828149D-01
MO Center= -1.1D+00, -1.0D+00, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.771731 5 C s 249 -14.758748 8 Cl s
139 6.652797 5 C px 51 -5.252964 2 S s
175 -4.246363 6 Cl s 250 3.664699 8 Cl px
35 -2.561134 2 S s 141 -2.462560 5 C pz
251 -2.042182 8 Cl py 14 1.994590 1 O s
Vector 78 Occ=0.000000D+00 E= 1.930317D-01
MO Center= -7.4D-01, 6.1D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.775045 5 C s 175 -8.587158 6 Cl s
140 5.147414 5 C py 139 4.201709 5 C px
35 -3.878593 2 S s 80 2.966742 3 O s
14 2.839445 1 O s 212 -2.600081 7 Cl s
249 -1.959617 8 Cl s 49 1.817810 2 S py
Vector 79 Occ=0.000000D+00 E= 2.025847D-01
MO Center= -2.2D-01, 7.8D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.822965 5 C s 175 -23.428193 6 Cl s
212 -16.577159 7 Cl s 139 -14.959205 5 C px
140 10.807940 5 C py 51 -8.144840 2 S s
109 -7.084868 4 O s 249 6.322872 8 Cl s
178 -4.671728 6 Cl pz 177 4.450192 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.196704D-01
MO Center= -1.3D+00, -7.2D-01, -1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.484956 5 C s 212 -8.575372 7 Cl s
140 5.785440 5 C py 175 -5.472399 6 Cl s
35 3.097685 2 S s 51 -2.594619 2 S s
215 2.238343 7 Cl pz 52 -1.938721 2 S px
109 -1.719875 4 O s 134 1.628008 5 C s
Vector 81 Occ=0.000000D+00 E= 2.308935D-01
MO Center= -1.4D+00, -9.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.035612 5 C s 212 -14.604099 7 Cl s
175 -11.223729 6 Cl s 140 6.366641 5 C py
139 -5.087961 5 C px 51 -3.901712 2 S s
134 -3.834888 5 C s 141 3.679439 5 C pz
215 3.382947 7 Cl pz 178 -2.341177 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.353252D-01
MO Center= -1.2D+00, -7.6D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.428349 5 C s 175 -12.193146 6 Cl s
249 -12.228311 8 Cl s 212 -10.714369 7 Cl s
140 5.570088 5 C py 139 4.821044 5 C px
35 2.816805 2 S s 215 2.683056 7 Cl pz
178 -2.524883 6 Cl pz 109 -2.449605 4 O s
Vector 83 Occ=0.000000D+00 E= 2.440043D-01
MO Center= -1.9D+00, -9.5D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.595048 5 C px 249 -7.492658 8 Cl s
138 -5.443289 5 C s 109 4.582509 4 O s
51 4.275483 2 S s 140 -3.969700 5 C py
80 3.560843 3 O s 212 3.449256 7 Cl s
175 3.235477 6 Cl s 134 -3.142989 5 C s
Vector 84 Occ=0.000000D+00 E= 2.569912D-01
MO Center= -2.0D+00, -1.6D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.921704 5 C s 249 -9.097019 8 Cl s
212 -6.641608 7 Cl s 175 -4.692845 6 Cl s
110 -3.944684 4 O px 139 3.943930 5 C px
51 -3.793581 2 S s 48 -3.393328 2 S px
80 -2.506840 3 O s 50 2.392448 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.679184D-01
MO Center= -1.4D+00, -8.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.996071 8 Cl s 139 -10.362264 5 C px
51 -7.608664 2 S s 140 5.588037 5 C py
175 -5.552026 6 Cl s 109 4.463264 4 O s
212 -4.168323 7 Cl s 48 -4.066891 2 S px
138 3.337465 5 C s 250 -2.775497 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.791646D-01
MO Center= -1.0D+00, -3.7D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.005311 8 Cl s 212 5.835300 7 Cl s
139 4.557428 5 C px 80 4.345597 3 O s
140 -4.244056 5 C py 141 -4.039485 5 C pz
134 2.855724 5 C s 49 2.823687 2 S py
109 -2.433236 4 O s 83 -2.171249 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.868810D-01
MO Center= -1.3D+00, -1.0D+00, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.099885 5 C s 51 -13.249371 2 S s
249 -10.865314 8 Cl s 175 -8.148154 6 Cl s
141 -5.024408 5 C pz 80 4.830272 3 O s
53 3.699314 2 S py 250 3.324178 8 Cl px
14 2.885850 1 O s 109 -2.535048 4 O s
Vector 88 Occ=0.000000D+00 E= 2.932328D-01
MO Center= -5.8D-01, -9.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.576633 5 C s 212 -8.494692 7 Cl s
249 -6.954826 8 Cl s 51 -6.898294 2 S s
141 6.615207 5 C pz 14 5.671033 1 O s
140 -4.272336 5 C py 175 3.665623 6 Cl s
50 2.825345 2 S pz 110 -2.646388 4 O px
Vector 89 Occ=0.000000D+00 E= 3.038009D-01
MO Center= -5.8D-01, -1.0D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.570223 5 C s 175 -5.844922 6 Cl s
212 -3.222555 7 Cl s 109 -3.080751 4 O s
50 2.996670 2 S pz 80 -2.796758 3 O s
51 2.642156 2 S s 49 -2.585020 2 S py
110 -1.908436 4 O px 177 1.587483 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.102934D-01
MO Center= -1.4D+00, -8.6D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.138494 5 C s 249 -8.483497 8 Cl s
212 -5.968350 7 Cl s 175 -5.512534 6 Cl s
109 -4.598890 4 O s 267 2.937142 9 H s
250 2.190932 8 Cl px 14 -2.060302 1 O s
82 1.720263 3 O py 80 -1.562845 3 O s
Vector 91 Occ=0.000000D+00 E= 3.247255D-01
MO Center= -7.4D-02, -7.9D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.598817 5 C s 175 -14.827410 6 Cl s
212 -9.454684 7 Cl s 80 -6.110222 3 O s
140 4.783982 5 C py 139 -4.442869 5 C px
267 3.928833 9 H s 141 -3.546675 5 C pz
215 3.391362 7 Cl pz 14 -3.262273 1 O s
Vector 92 Occ=0.000000D+00 E= 3.368595D-01
MO Center= -3.4D-01, -9.4D-02, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.628684 5 C s 14 7.994027 1 O s
249 -7.354314 8 Cl s 139 5.330558 5 C px
140 -3.619236 5 C py 109 -3.440405 4 O s
51 -2.665887 2 S s 48 2.074070 2 S px
50 1.974924 2 S pz 49 1.963980 2 S py
Vector 93 Occ=0.000000D+00 E= 3.387490D-01
MO Center= -1.6D-01, -1.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.863043 3 O s 138 -6.811431 5 C s
51 -5.408344 2 S s 14 -4.304046 1 O s
175 3.759159 6 Cl s 50 -3.516130 2 S pz
140 -3.481684 5 C py 134 3.190886 5 C s
212 3.113146 7 Cl s 83 -2.524296 3 O pz
Vector 94 Occ=0.000000D+00 E= 3.512045D-01
MO Center= -3.2D-02, 5.2D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.755801 5 C s 175 -8.743171 6 Cl s
14 -4.651399 1 O s 50 -3.946714 2 S pz
267 3.125820 9 H s 139 -2.823074 5 C px
178 -2.696731 6 Cl pz 80 -2.666190 3 O s
159 2.662619 6 Cl s 48 -2.510140 2 S px
Vector 95 Occ=0.000000D+00 E= 3.596459D-01
MO Center= -2.2D-02, 3.9D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.586739 5 C s 212 -16.351358 7 Cl s
175 -12.553040 6 Cl s 139 -9.742695 5 C px
109 -8.584824 4 O s 140 8.021036 5 C py
141 5.357650 5 C pz 249 4.714412 8 Cl s
14 -4.561795 1 O s 134 -4.079851 5 C s
Vector 96 Occ=0.000000D+00 E= 3.770961D-01
MO Center= 4.1D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.480378 5 C s 51 -6.190679 2 S s
80 5.695478 3 O s 249 -4.207987 8 Cl s
109 -3.388161 4 O s 175 -2.659781 6 Cl s
233 2.557007 8 Cl s 134 2.471205 5 C s
135 -2.226374 5 C px 111 -2.049228 4 O py
Vector 97 Occ=0.000000D+00 E= 3.849437D-01
MO Center= -6.5D-01, 2.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.800347 5 C s 134 7.361394 5 C s
212 -6.414483 7 Cl s 249 -4.573104 8 Cl s
141 3.694515 5 C pz 80 -2.887845 3 O s
267 2.565008 9 H s 109 -2.333290 4 O s
51 -2.224846 2 S s 130 -2.120696 5 C s
Vector 98 Occ=0.000000D+00 E= 3.947072D-01
MO Center= 2.1D-01, 9.6D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.513343 5 C s 175 -14.258169 6 Cl s
134 10.020712 5 C s 109 -9.641284 4 O s
212 -8.363866 7 Cl s 139 -6.744006 5 C px
140 4.986813 5 C py 196 -3.838738 7 Cl s
233 -2.735400 8 Cl s 51 -2.711977 2 S s
Vector 99 Occ=0.000000D+00 E= 4.019018D-01
MO Center= -2.5D-01, 2.7D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.892730 5 C s 212 -11.810372 7 Cl s
175 -9.220631 6 Cl s 139 -6.189814 5 C px
14 -5.877295 1 O s 109 -5.879794 4 O s
134 4.337437 5 C s 141 4.076771 5 C pz
140 3.488043 5 C py 50 -3.227753 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076356D-01
MO Center= 1.5D-01, 3.8D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.351035 5 C s 212 -4.674091 7 Cl s
175 -4.271561 6 Cl s 139 -3.244239 5 C px
80 -2.073389 3 O s 109 -1.820019 4 O s
211 1.791674 7 Cl pz 14 1.626531 1 O s
134 -1.527336 5 C s 140 1.477233 5 C py
Vector 101 Occ=0.000000D+00 E= 4.236974D-01
MO Center= 1.7D+00, -2.4D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.707139 7 Cl s 249 -1.679774 8 Cl s
134 1.653600 5 C s 248 -1.534123 8 Cl pz
80 1.486103 3 O s 139 1.450631 5 C px
109 -1.376348 4 O s 233 -1.353367 8 Cl s
137 1.256809 5 C pz 209 -1.058142 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.272858D-01
MO Center= 1.7D+00, 1.3D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.048855 5 C s 249 -3.329929 8 Cl s
14 2.383712 1 O s 159 -2.238977 6 Cl s
139 1.959929 5 C px 247 -1.534574 8 Cl py
51 -1.443876 2 S s 109 -1.234804 4 O s
136 1.215456 5 C py 105 1.188926 4 O s
Vector 103 Occ=0.000000D+00 E= 4.346998D-01
MO Center= 1.0D+00, 5.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.334460 5 C s 249 -3.127203 8 Cl s
138 3.019205 5 C s 139 2.135870 5 C px
267 1.132380 9 H s 172 -1.121411 6 Cl px
130 -1.021597 5 C s 212 -0.944949 7 Cl s
211 0.869018 7 Cl pz 210 -0.863693 7 Cl py
Vector 104 Occ=0.000000D+00 E= 4.363142D-01
MO Center= 1.1D+00, 3.9D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.419922 8 Cl s 134 2.303881 5 C s
139 2.229980 5 C px 80 -1.233246 3 O s
209 -1.186087 7 Cl px 51 1.166838 2 S s
252 -1.115158 8 Cl pz 213 0.955174 7 Cl px
35 -0.945970 2 S s 267 0.923105 9 H s
Vector 105 Occ=0.000000D+00 E= 4.381807D-01
MO Center= 6.1D-01, 5.2D-01, -5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.481095 8 Cl s 110 1.762733 4 O px
51 1.633768 2 S s 134 -1.592480 5 C s
246 -1.354352 8 Cl px 136 1.268291 5 C py
35 1.249960 2 S s 135 -1.253906 5 C px
196 -1.199464 7 Cl s 138 -1.165406 5 C s
Vector 106 Occ=0.000000D+00 E= 4.439130D-01
MO Center= 6.4D-01, 9.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.063112 8 Cl s 139 -2.981373 5 C px
134 -2.849943 5 C s 35 1.771584 2 S s
212 -1.744890 7 Cl s 14 -1.636722 1 O s
80 -1.555194 3 O s 49 -1.472648 2 S py
138 -1.196320 5 C s 210 1.165266 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.563003D-01
MO Center= 3.6D-01, 4.3D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.028497 8 Cl s 139 -6.526345 5 C px
138 -6.310191 5 C s 14 -5.481069 1 O s
35 4.230958 2 S s 134 -3.702480 5 C s
80 -3.457022 3 O s 49 -3.124628 2 S py
48 -2.190807 2 S px 109 2.033866 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697451D-01
MO Center= 5.4D-01, 2.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.354981 8 Cl s 138 -5.322162 5 C s
139 -4.831148 5 C px 80 -4.248929 3 O s
267 2.697956 9 H s 134 -2.541739 5 C s
109 2.020456 4 O s 196 1.865955 7 Cl s
111 1.631959 4 O py 49 -1.444516 2 S py
Vector 109 Occ=0.000000D+00 E= 4.783994D-01
MO Center= 1.1D+00, 5.6D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.018038 6 Cl s 138 5.485175 5 C s
212 -4.204620 7 Cl s 140 3.545438 5 C py
35 -3.357467 2 S s 80 2.960690 3 O s
249 2.844332 8 Cl s 233 -2.164464 8 Cl s
267 -1.880046 9 H s 51 1.788258 2 S s
Vector 110 Occ=0.000000D+00 E= 4.866495D-01
MO Center= 6.7D-01, 2.6D-02, 8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.477738 5 C s 80 -5.356929 3 O s
212 -5.241921 7 Cl s 109 2.664365 4 O s
50 2.596857 2 S pz 267 2.507907 9 H s
134 -2.407419 5 C s 14 2.328658 1 O s
139 2.197921 5 C px 233 -1.879834 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.910827D-01
MO Center= 1.8D-01, 2.4D-01, 8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.766190 5 C s 175 -9.117414 6 Cl s
212 -8.170012 7 Cl s 140 6.857046 5 C py
249 6.088041 8 Cl s 14 -5.511287 1 O s
139 -5.453259 5 C px 80 -3.616689 3 O s
134 -2.995388 5 C s 196 -2.928237 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.964755D-01
MO Center= 4.8D-01, -2.3D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.626331 6 Cl s 14 2.744943 1 O s
35 2.674154 2 S s 50 2.513674 2 S pz
109 -2.326934 4 O s 267 -2.161094 9 H s
80 -2.053988 3 O s 82 -1.436586 3 O py
110 1.433639 4 O px 138 -1.348100 5 C s
Vector 113 Occ=0.000000D+00 E= 5.190130D-01
MO Center= -6.6D-01, -2.8D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.466625 5 C s 51 -10.601535 2 S s
212 -9.991138 7 Cl s 139 -7.202106 5 C px
175 -6.590549 6 Cl s 35 -6.002877 2 S s
159 -5.264408 6 Cl s 140 4.587171 5 C py
267 3.817399 9 H s 196 -3.059801 7 Cl s
center of mass
--------------
x = -0.06947746 y = 0.01087051 z = -0.07242094
moments of inertia (a.u.)
------------------
1385.363227505487 -439.888207701569 30.228257105789
-439.888207701569 2575.354248245680 55.042926277837
30.228257105789 55.042926277837 2531.864018889143
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.446550 5.872440 5.872440 -12.191430
1 0 1 0 -0.346245 1.202592 1.202592 -2.751428
1 0 0 1 0.513402 3.317350 3.317350 -6.121298
2 2 0 0 -53.612856 -490.998028 -490.998028 928.383200
2 1 1 0 0.558958 -113.854807 -113.854807 228.268572
2 1 0 1 -2.724000 7.562169 7.562169 -17.848337
2 0 2 0 -51.095527 -194.728560 -194.728560 338.361594
2 0 1 1 -2.735849 14.199928 14.199928 -31.135705
2 0 0 2 -56.495343 -204.389916 -204.389916 352.284488
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713905 -2.088917 -2.244901 -0.000010 -0.000001 0.000006
2 S -3.623172 -0.752236 -0.129285 0.000006 -0.000028 -0.000004
3 O -4.040512 -2.431016 2.396261 -0.000007 0.000016 -0.000020
4 O -0.319083 -1.524795 -0.474516 0.000023 0.000006 -0.000022
5 C 1.396981 0.319176 -0.175905 -0.000019 0.000012 0.000014
6 Cl 0.906123 2.916821 -2.393098 0.000019 -0.000036 0.000016
7 Cl 1.353230 1.658586 3.000310 0.000012 0.000024 0.000010
8 Cl 4.446964 -1.049184 -0.747464 -0.000026 0.000011 0.000001
9 H -4.021952 -4.218670 1.972227 0.000002 -0.000004 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.15 |
----------------------------------------
| WALL | 0.00 | 4.45 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -2043.31628979 -7.6D-07 0.00004 0.00002 0.00452 0.01096 549.4
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 1.44459 -0.00000
2 Stretch 2 3 1.61991 -0.00002
3 Stretch 2 4 1.80488 0.00001
4 Stretch 3 9 0.97228 0.00001
5 Stretch 4 5 1.34230 0.00000
6 Stretch 5 6 1.82583 -0.00004
7 Stretch 5 7 1.82426 0.00002
8 Stretch 5 8 1.79464 -0.00003
9 Bend 1 2 3 108.44417 -0.00001
10 Bend 1 2 4 101.40297 0.00001
11 Bend 2 3 9 109.98624 -0.00000
12 Bend 2 4 5 118.60688 0.00002
13 Bend 3 2 4 95.24180 0.00000
14 Bend 4 5 6 112.04942 -0.00000
15 Bend 4 5 7 112.47745 0.00004
16 Bend 4 5 8 107.17375 -0.00002
17 Bend 6 5 7 107.32212 -0.00001
18 Bend 6 5 8 108.86948 -0.00001
19 Bend 7 5 8 108.87209 -0.00000
20 Torsion 1 2 3 9 31.59439 0.00001
21 Torsion 1 2 4 5 136.36218 0.00000
22 Torsion 2 4 5 6 -58.67458 -0.00002
23 Torsion 2 4 5 7 62.33838 0.00000
24 Torsion 2 4 5 8 -178.04095 0.00001
25 Torsion 3 2 4 5 -113.60184 -0.00000
26 Torsion 4 2 3 9 -72.28545 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 341.9
Time prior to 1st pass: 341.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3162899143 -2.83D+03 8.31D-06 5.84D-07 342.9
d= 0,ls=0.0,diis 2 -2043.3162900151 -1.01D-07 1.90D-06 9.93D-08 343.9
Total DFT energy = -2043.316290015066
One electron energy = -4377.336835430851
Coulomb energy = 1693.317571153998
Exchange-Corr. energy = -142.016993539977
Nuclear repulsion energy = 782.719967801764
Numeric. integr. density = 97.999999391523
Total iterative time = 2.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093670D+00
MO Center= -1.9D+00, -4.0D-01, -6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.672796 2 S py 37 0.360364 2 S py
41 0.215652 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173975D+00
MO Center= -1.7D+00, -9.3D-01, 2.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.331984 2 S s 72 0.295415 3 O s
6 0.262087 1 O s 101 0.222259 4 O s
33 -0.184301 2 S s 76 0.181768 3 O s
10 0.167211 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113553D+00
MO Center= -4.5D-01, -6.5D-01, -1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425935 4 O s 105 0.274652 4 O s
130 0.227738 5 C s 72 -0.221349 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078835D+00
MO Center= -2.2D+00, -1.1D+00, -2.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387187 1 O s 72 -0.375302 3 O s
76 -0.226597 3 O s 10 0.217765 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188162D-01
MO Center= 9.5D-01, 3.1D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348375 8 Cl s 195 0.308147 7 Cl s
158 0.306022 6 Cl s 130 0.268198 5 C s
101 -0.201412 4 O s 231 -0.197208 8 Cl s
157 -0.171728 6 Cl s 194 -0.172375 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527584D-01
MO Center= 1.5D+00, 1.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550203 8 Cl s 158 -0.321901 6 Cl s
195 -0.304727 7 Cl s 231 -0.302724 8 Cl s
233 0.193593 8 Cl s 157 0.178934 6 Cl s
194 0.169345 7 Cl s 230 -0.167151 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474345D-01
MO Center= 6.1D-01, 1.1D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.505883 7 Cl s 158 0.496130 6 Cl s
194 0.281552 7 Cl s 157 -0.276241 6 Cl s
196 -0.195990 7 Cl s 159 0.192979 6 Cl s
193 0.155632 7 Cl s 156 -0.152710 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525289D-01
MO Center= -1.4D+00, -8.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485669 2 S s 33 -0.234516 2 S s
6 -0.221538 1 O s 10 -0.171415 1 O s
232 0.169341 8 Cl s 35 0.154649 2 S s
74 0.154872 3 O py
Vector 32 Occ=2.000000D+00 E=-6.584867D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318416 5 C s 232 -0.197732 8 Cl s
74 0.170535 3 O py 102 0.165690 4 O px
195 -0.160315 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.856333D-01
MO Center= -4.7D-01, -8.2D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.301057 5 C s 130 0.275452 5 C s
158 -0.193891 6 Cl s 74 -0.170447 3 O py
34 0.168893 2 S s 195 -0.155671 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.486259D-01
MO Center= -1.1D+00, -5.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.244414 5 C s 10 0.235702 1 O s
34 -0.214395 2 S s 6 0.174284 1 O s
35 -0.153896 2 S s
Vector 35 Occ=2.000000D+00 E=-5.366157D-01
MO Center= -6.9D-01, -6.9D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197392 2 S py 138 -0.194392 5 C s
10 0.166008 1 O s 243 0.159246 8 Cl px
103 0.151010 4 O py 233 0.151739 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.184907D-01
MO Center= 3.1D-01, 1.8D-01, -5.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.225405 5 C pz 104 0.198676 4 O pz
170 0.177939 6 Cl py 108 0.174197 4 O pz
208 -0.154765 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021804D-01
MO Center= -7.0D-01, -5.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.209993 3 O pz 46 0.188128 2 S py
79 0.162092 3 O pz 243 -0.162194 8 Cl px
76 0.155525 3 O s 131 0.155387 5 C px
Vector 38 Occ=2.000000D+00 E=-4.575543D-01
MO Center= -7.2D-01, -5.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.271425 5 C s 105 -0.192282 4 O s
73 0.187451 3 O px 45 0.175582 2 S px
77 0.167737 3 O px 243 -0.166217 8 Cl px
208 0.164271 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.411150D-01
MO Center= -2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264437 1 O px 11 0.221893 1 O px
46 -0.213297 2 S py 3 0.179021 1 O px
Vector 40 Occ=2.000000D+00 E=-4.156882D-01
MO Center= -1.1D+00, -6.9D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.271747 3 O px 77 0.252801 3 O px
138 0.194716 5 C s 69 0.186910 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928657D-01
MO Center= -5.6D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.236238 5 C s 244 -0.175913 8 Cl py
9 -0.171676 1 O pz 104 -0.166765 4 O pz
108 -0.160326 4 O pz 169 -0.158999 6 Cl px
13 -0.157399 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.726683D-01
MO Center= 5.8D-01, -8.5D-02, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324592 7 Cl px 245 0.205684 8 Cl pz
197 -0.203935 7 Cl px 209 0.199644 7 Cl px
243 0.192078 8 Cl px 203 0.153651 7 Cl px
244 0.151129 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667633D-01
MO Center= -2.8D-01, -1.6D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286894 6 Cl px 172 0.183088 6 Cl px
245 -0.183136 8 Cl pz 160 -0.179418 6 Cl px
244 0.162812 8 Cl py 9 -0.154263 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614601D-01
MO Center= 5.0D-01, 9.5D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359365 7 Cl py 170 0.309021 6 Cl py
198 -0.223890 7 Cl py 210 0.217384 7 Cl py
161 -0.192886 6 Cl py 171 0.191011 6 Cl pz
173 0.183758 6 Cl py 204 0.168755 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.485946D-01
MO Center= 3.3D-01, -4.9D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244119 7 Cl pz 245 0.243447 8 Cl pz
104 0.232437 4 O pz 108 0.230150 4 O pz
171 0.225384 6 Cl pz 248 0.163501 8 Cl pz
100 0.160496 4 O pz 199 -0.156252 7 Cl pz
236 -0.150754 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324571D-01
MO Center= 1.6D-01, 2.8D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.325119 6 Cl px 244 -0.276442 8 Cl py
206 0.231828 7 Cl px 172 0.220679 6 Cl px
160 -0.200509 6 Cl px 247 -0.181858 8 Cl py
35 0.171807 2 S s 235 0.170251 8 Cl py
8 -0.163844 1 O py 12 -0.161875 1 O py
Vector 47 Occ=2.000000D+00 E=-3.289035D-01
MO Center= 4.6D-01, -3.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.300879 8 Cl py 243 0.212954 8 Cl px
35 0.208174 2 S s 247 0.200735 8 Cl py
235 -0.184698 8 Cl py 206 -0.180299 7 Cl px
8 -0.156288 1 O py 12 -0.156520 1 O py
106 0.152910 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251755D-01
MO Center= 4.6D-01, 4.9D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.253588 7 Cl px 169 0.239779 6 Cl px
207 -0.196477 7 Cl py 245 0.197219 8 Cl pz
209 -0.177350 7 Cl px 170 0.175348 6 Cl py
172 0.167063 6 Cl px 108 -0.158034 4 O pz
197 0.156015 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.176903D-01
MO Center= 1.1D+00, 7.2D-01, 6.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311656 8 Cl pz 207 0.286525 7 Cl py
171 -0.269268 6 Cl pz 248 0.214530 8 Cl pz
170 -0.195979 6 Cl py 210 0.196071 7 Cl py
206 -0.189317 7 Cl px 236 -0.189793 8 Cl pz
174 -0.187719 6 Cl pz 198 -0.175104 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.293672D-02
MO Center= -1.4D+00, -2.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.451718 5 C s 48 -0.760876 2 S px
212 -0.672486 7 Cl s 175 -0.659073 6 Cl s
45 -0.501656 2 S px 80 -0.397916 3 O s
140 0.367461 5 C py 109 0.351892 4 O s
42 -0.243406 2 S px 110 -0.233508 4 O px
Vector 51 Occ=0.000000D+00 E=-6.764237D-02
MO Center= 1.0D+00, 3.5D-01, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.975847 5 C s 249 -1.517493 8 Cl s
175 -1.344989 6 Cl s 212 -1.288982 7 Cl s
134 0.742549 5 C s 139 0.599810 5 C px
140 0.480205 5 C py 130 0.473292 5 C s
215 0.443319 7 Cl pz 250 0.440783 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.133986D-02
MO Center= -1.4D+00, -7.8D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.941725 7 Cl s 50 0.787788 2 S pz
80 -0.732652 3 O s 14 0.679259 1 O s
268 0.651471 9 H s 51 -0.601390 2 S s
141 -0.569143 5 C pz 138 -0.470747 5 C s
267 0.425644 9 H s 47 0.344312 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.797258D-02
MO Center= -2.5D-01, -1.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.495450 6 Cl s 249 -1.354815 8 Cl s
139 0.959873 5 C px 140 -0.884903 5 C py
138 -0.612846 5 C s 268 0.562475 9 H s
109 0.487404 4 O s 177 -0.476430 6 Cl py
250 0.457822 8 Cl px 178 0.433456 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.510672D-02
MO Center= -2.5D-01, -9.9D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.374422 5 C s 212 -1.280640 7 Cl s
249 1.192522 8 Cl s 268 0.883968 9 H s
139 -0.879025 5 C px 175 -0.719978 6 Cl s
109 -0.672045 4 O s 140 0.604927 5 C py
215 0.579310 7 Cl pz 141 0.481964 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.084050D-03
MO Center= -9.7D-01, 1.8D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.206378 7 Cl s 14 -0.920007 1 O s
249 -0.897142 8 Cl s 50 -0.881075 2 S pz
141 -0.849677 5 C pz 80 0.693707 3 O s
175 -0.692329 6 Cl s 268 0.620144 9 H s
138 0.610868 5 C s 139 0.566875 5 C px
Vector 56 Occ=0.000000D+00 E= 1.557529D-02
MO Center= 3.1D-01, 8.5D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.180110 8 Cl s 139 -2.387411 5 C px
51 -1.953708 2 S s 138 -1.557262 5 C s
140 1.524814 5 C py 250 -1.192371 8 Cl px
175 -1.038854 6 Cl s 134 1.002768 5 C s
53 -0.692283 2 S py 212 -0.675770 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.891358D-02
MO Center= -1.5D+00, -6.2D-01, -8.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.385273 5 C s 139 -2.074612 5 C px
249 1.828060 8 Cl s 175 -1.751314 6 Cl s
35 1.490480 2 S s 52 -1.424327 2 S px
212 -1.004341 7 Cl s 109 -0.951832 4 O s
49 -0.935576 2 S py 140 0.815296 5 C py
Vector 58 Occ=0.000000D+00 E= 3.268922D-02
MO Center= -4.7D-01, -3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.351327 2 S s 268 -0.744798 9 H s
14 -0.730873 1 O s 140 -0.685258 5 C py
52 0.662974 2 S px 35 0.581874 2 S s
48 -0.543346 2 S px 53 -0.501815 2 S py
250 0.503048 8 Cl px 175 0.498904 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.793342D-02
MO Center= 6.5D-01, 2.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.154464 7 Cl s 138 -1.750927 5 C s
215 -1.421726 7 Cl pz 175 -1.333549 6 Cl s
178 -0.896073 6 Cl pz 141 -0.866213 5 C pz
51 0.836226 2 S s 54 -0.715495 2 S pz
177 0.698147 6 Cl py 139 0.612502 5 C px
Vector 60 Occ=0.000000D+00 E= 5.682115D-02
MO Center= -4.4D-02, 4.7D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.808082 7 Cl s 249 -1.677032 8 Cl s
52 -1.313395 2 S px 139 1.106509 5 C px
175 1.059729 6 Cl s 250 1.027676 8 Cl px
48 1.014731 2 S px 177 -0.970634 6 Cl py
51 0.863817 2 S s 138 -0.850029 5 C s
Vector 61 Occ=0.000000D+00 E= 6.443556D-02
MO Center= 5.9D-01, -1.8D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.193760 5 C s 51 -5.542904 2 S s
139 -4.189800 5 C px 175 -3.059074 6 Cl s
52 -2.052118 2 S px 212 -1.779683 7 Cl s
249 1.483441 8 Cl s 80 1.104030 3 O s
14 1.034385 1 O s 268 1.011955 9 H s
Vector 62 Occ=0.000000D+00 E= 7.032282D-02
MO Center= -7.6D-01, -7.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.099555 2 S s 138 -4.025183 5 C s
53 -2.003187 2 S py 249 1.823602 8 Cl s
268 -1.818923 9 H s 80 -1.105248 3 O s
14 -1.090651 1 O s 212 0.856054 7 Cl s
139 -0.708071 5 C px 267 0.705854 9 H s
Vector 63 Occ=0.000000D+00 E= 7.832475D-02
MO Center= -5.0D-01, 1.7D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.387530 5 C s 175 -3.921880 6 Cl s
140 3.687317 5 C py 51 -2.256200 2 S s
212 -2.138058 7 Cl s 134 -1.462393 5 C s
215 1.419686 7 Cl pz 54 -1.412218 2 S pz
178 -1.305424 6 Cl pz 50 0.883010 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.427251D-02
MO Center= -8.2D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.064797 2 S s 140 2.335202 5 C py
175 -2.092595 6 Cl s 53 -2.072311 2 S py
54 1.722221 2 S pz 268 -1.702730 9 H s
138 1.519961 5 C s 14 -1.422736 1 O s
50 -1.116000 2 S pz 134 -1.041242 5 C s
Vector 65 Occ=0.000000D+00 E= 9.238318D-02
MO Center= -2.3D-01, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.337907 5 C s 51 -5.208214 2 S s
175 -2.743945 6 Cl s 52 -2.148647 2 S px
80 1.972237 3 O s 141 -1.632670 5 C pz
249 -1.625304 8 Cl s 267 -1.350089 9 H s
268 1.292903 9 H s 177 1.175482 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004018D-01
MO Center= 4.9D-01, -1.3D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.906033 7 Cl s 141 2.691373 5 C pz
138 1.733308 5 C s 175 1.623883 6 Cl s
268 -1.521569 9 H s 139 -1.382746 5 C px
249 1.299440 8 Cl s 53 -1.287978 2 S py
109 -0.946647 4 O s 51 0.929376 2 S s
Vector 67 Occ=0.000000D+00 E= 1.075743D-01
MO Center= 6.6D-01, 2.7D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.918108 5 C s 249 -7.873917 8 Cl s
212 -7.516903 7 Cl s 139 6.938183 5 C px
141 4.057078 5 C pz 51 3.541386 2 S s
215 1.838107 7 Cl pz 213 -1.728335 7 Cl px
250 1.697525 8 Cl px 140 1.669786 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084769D-01
MO Center= 6.9D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.782101 5 C px 249 -6.350702 8 Cl s
51 6.083998 2 S s 141 -5.487508 5 C pz
175 -4.979674 6 Cl s 212 2.740363 7 Cl s
138 2.400575 5 C s 140 2.394665 5 C py
52 2.049997 2 S px 54 1.776249 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.128926D-01
MO Center= 1.3D+00, 3.6D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.652150 5 C s 212 -7.379527 7 Cl s
175 -6.703616 6 Cl s 140 3.748320 5 C py
215 2.773726 7 Cl pz 178 -2.110817 6 Cl pz
51 -2.069357 2 S s 177 1.626083 6 Cl py
249 -1.554341 8 Cl s 139 -1.538267 5 C px
Vector 70 Occ=0.000000D+00 E= 1.195260D-01
MO Center= 4.8D-01, -6.0D-03, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.545984 5 C s 212 -9.090661 7 Cl s
249 -5.508640 8 Cl s 141 4.670004 5 C pz
139 3.718447 5 C px 51 2.269999 2 S s
140 2.043763 5 C py 215 1.870667 7 Cl pz
175 -1.642205 6 Cl s 252 -1.642342 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229092D-01
MO Center= 6.8D-01, 8.6D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.186811 5 C pz 212 -2.851650 7 Cl s
175 2.225199 6 Cl s 214 2.123188 7 Cl py
177 -1.681271 6 Cl py 51 -1.360023 2 S s
138 1.278930 5 C s 178 -1.125654 6 Cl pz
140 -1.046539 5 C py 213 -1.039385 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285737D-01
MO Center= 1.9D-01, 8.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.849092 5 C s 175 -12.983893 6 Cl s
212 -7.171347 7 Cl s 140 6.547771 5 C py
51 3.157016 2 S s 139 -2.825031 5 C px
177 2.797860 6 Cl py 215 2.542618 7 Cl pz
178 -2.324222 6 Cl pz 109 -2.007806 4 O s
Vector 73 Occ=0.000000D+00 E= 1.380663D-01
MO Center= 4.7D-01, -8.8D-02, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.273610 5 C s 249 -13.351058 8 Cl s
212 -7.312926 7 Cl s 139 5.734829 5 C px
175 -5.650511 6 Cl s 250 3.452851 8 Cl px
109 -2.548339 4 O s 140 -2.196019 5 C py
176 -1.794658 6 Cl px 177 1.756293 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.488220D-01
MO Center= 9.8D-01, 2.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.409831 8 Cl s 51 -2.385824 2 S s
233 -2.201778 8 Cl s 175 -2.042695 6 Cl s
250 -1.931514 8 Cl px 251 1.665764 8 Cl py
141 -1.550292 5 C pz 35 -1.258308 2 S s
196 1.177783 7 Cl s 110 -1.100052 4 O px
Vector 75 Occ=0.000000D+00 E= 1.508320D-01
MO Center= -2.5D-01, -1.3D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.753533 5 C s 249 -12.197581 8 Cl s
139 5.189796 5 C px 140 -4.173239 5 C py
51 -3.650979 2 S s 141 -3.468385 5 C pz
250 3.203132 8 Cl px 14 2.326831 1 O s
52 -1.880513 2 S px 178 1.650951 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.740613D-01
MO Center= -4.2D-01, 3.3D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.318717 7 Cl s 141 -6.679614 5 C pz
138 -6.342037 5 C s 175 -4.457296 6 Cl s
215 -4.187176 7 Cl pz 249 -3.243133 8 Cl s
140 -3.147479 5 C py 51 -2.483223 2 S s
196 -2.418827 7 Cl s 159 2.228006 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.828200D-01
MO Center= -1.1D+00, -1.0D+00, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.773883 5 C s 249 -14.756749 8 Cl s
139 6.647122 5 C px 51 -5.256847 2 S s
175 -4.253915 6 Cl s 250 3.665325 8 Cl px
35 -2.558376 2 S s 141 -2.468224 5 C pz
251 -2.041146 8 Cl py 14 1.992330 1 O s
Vector 78 Occ=0.000000D+00 E= 1.930328D-01
MO Center= -7.4D-01, 6.1D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.769296 5 C s 175 -8.578933 6 Cl s
140 5.146718 5 C py 139 4.206745 5 C px
35 -3.877784 2 S s 80 2.965876 3 O s
14 2.839790 1 O s 212 -2.598264 7 Cl s
249 -1.965737 8 Cl s 49 1.818451 2 S py
Vector 79 Occ=0.000000D+00 E= 2.025936D-01
MO Center= -2.2D-01, 7.7D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.797779 5 C s 175 -23.425785 6 Cl s
212 -16.577488 7 Cl s 139 -14.974262 5 C px
140 10.811797 5 C py 51 -8.144958 2 S s
109 -7.084175 4 O s 249 6.348176 8 Cl s
178 -4.671588 6 Cl pz 177 4.450202 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.196685D-01
MO Center= -1.3D+00, -7.2D-01, -6.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.448023 5 C s 212 -8.560825 7 Cl s
140 5.777124 5 C py 175 -5.455637 6 Cl s
35 3.099858 2 S s 51 -2.589898 2 S s
215 2.234547 7 Cl pz 52 -1.939404 2 S px
109 -1.719589 4 O s 134 1.629836 5 C s
Vector 81 Occ=0.000000D+00 E= 2.308880D-01
MO Center= -1.4D+00, -9.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.097569 5 C s 212 -14.633038 7 Cl s
175 -11.246551 6 Cl s 140 6.382912 5 C py
139 -5.095426 5 C px 51 -3.904894 2 S s
134 -3.835319 5 C s 141 3.686819 5 C pz
215 3.390031 7 Cl pz 178 -2.346145 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.353278D-01
MO Center= -1.2D+00, -7.6D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.405586 5 C s 175 -12.186889 6 Cl s
249 -12.217996 8 Cl s 212 -10.700354 7 Cl s
140 5.569883 5 C py 139 4.812215 5 C px
35 2.821643 2 S s 215 2.679956 7 Cl pz
178 -2.523410 6 Cl pz 109 -2.458280 4 O s
Vector 83 Occ=0.000000D+00 E= 2.440201D-01
MO Center= -1.9D+00, -9.5D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.608365 5 C px 249 -7.521990 8 Cl s
138 -5.362736 5 C s 109 4.583161 4 O s
51 4.272627 2 S s 140 -3.957579 5 C py
80 3.560879 3 O s 212 3.426132 7 Cl s
175 3.207267 6 Cl s 134 -3.146947 5 C s
Vector 84 Occ=0.000000D+00 E= 2.569955D-01
MO Center= -2.0D+00, -1.6D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.920047 5 C s 249 -9.092917 8 Cl s
212 -6.641664 7 Cl s 175 -4.692512 6 Cl s
110 -3.943355 4 O px 139 3.939115 5 C px
51 -3.793342 2 S s 48 -3.390471 2 S px
80 -2.508969 3 O s 50 2.392251 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.679062D-01
MO Center= -1.4D+00, -8.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 12.998534 8 Cl s 139 -10.369123 5 C px
51 -7.613340 2 S s 140 5.586579 5 C py
175 -5.552071 6 Cl s 109 4.462537 4 O s
212 -4.170115 7 Cl s 48 -4.069073 2 S px
138 3.341716 5 C s 250 -2.775352 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.791501D-01
MO Center= -1.0D+00, -3.7D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.994830 8 Cl s 212 5.829133 7 Cl s
139 4.555602 5 C px 80 4.342159 3 O s
140 -4.236135 5 C py 141 -4.035281 5 C pz
134 2.853956 5 C s 49 2.820496 2 S py
109 -2.428620 4 O s 83 -2.170692 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.868578D-01
MO Center= -1.3D+00, -1.0D+00, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.113509 5 C s 51 -13.251506 2 S s
249 -10.875916 8 Cl s 175 -8.142684 6 Cl s
141 -5.020027 5 C pz 80 4.831077 3 O s
53 3.697649 2 S py 250 3.327409 8 Cl px
14 2.887398 1 O s 109 -2.540306 4 O s
Vector 88 Occ=0.000000D+00 E= 2.932409D-01
MO Center= -5.8D-01, -9.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.584859 5 C s 212 -8.501023 7 Cl s
249 -6.953147 8 Cl s 51 -6.897962 2 S s
141 6.618325 5 C pz 14 5.669628 1 O s
140 -4.269741 5 C py 175 3.664181 6 Cl s
50 2.825791 2 S pz 110 -2.646953 4 O px
Vector 89 Occ=0.000000D+00 E= 3.037954D-01
MO Center= -5.8D-01, -1.0D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.550224 5 C s 175 -5.840491 6 Cl s
212 -3.218803 7 Cl s 109 -3.071731 4 O s
50 2.997298 2 S pz 80 -2.789281 3 O s
51 2.627868 2 S s 49 -2.585634 2 S py
110 -1.908711 4 O px 177 1.586223 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.102955D-01
MO Center= -1.4D+00, -8.6D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.121843 5 C s 249 -8.477648 8 Cl s
212 -5.967882 7 Cl s 175 -5.504368 6 Cl s
109 -4.600737 4 O s 267 2.931835 9 H s
250 2.188966 8 Cl px 14 -2.054251 1 O s
82 1.715563 3 O py 80 -1.565182 3 O s
Vector 91 Occ=0.000000D+00 E= 3.247365D-01
MO Center= -7.3D-02, -7.9D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.637770 5 C s 175 -14.833674 6 Cl s
212 -9.475236 7 Cl s 80 -6.122753 3 O s
140 4.785326 5 C py 139 -4.445237 5 C px
267 3.932000 9 H s 141 -3.540851 5 C pz
215 3.396855 7 Cl pz 14 -3.252299 1 O s
Vector 92 Occ=0.000000D+00 E= 3.368672D-01
MO Center= -3.4D-01, -9.4D-02, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.565642 5 C s 14 7.989718 1 O s
249 -7.345750 8 Cl s 139 5.340176 5 C px
140 -3.629376 5 C py 109 -3.429937 4 O s
51 -2.669394 2 S s 48 2.072441 2 S px
49 1.968649 2 S py 50 1.971066 2 S pz
Vector 93 Occ=0.000000D+00 E= 3.387470D-01
MO Center= -1.7D-01, -1.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.862090 3 O s 138 -6.798513 5 C s
51 -5.413779 2 S s 14 -4.311966 1 O s
175 3.756083 6 Cl s 50 -3.518996 2 S pz
140 -3.477968 5 C py 134 3.190339 5 C s
212 3.106050 7 Cl s 83 -2.523125 3 O pz
Vector 94 Occ=0.000000D+00 E= 3.512118D-01
MO Center= -3.2D-02, 5.2D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.775358 5 C s 175 -8.755401 6 Cl s
14 -4.669459 1 O s 50 -3.952860 2 S pz
267 3.126198 9 H s 139 -2.841530 5 C px
178 -2.699609 6 Cl pz 80 -2.664465 3 O s
159 2.662094 6 Cl s 48 -2.514235 2 S px
Vector 95 Occ=0.000000D+00 E= 3.596419D-01
MO Center= -2.3D-02, 3.9D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.559511 5 C s 212 -16.344889 7 Cl s
175 -12.541628 6 Cl s 139 -9.746588 5 C px
109 -8.587082 4 O s 140 8.013874 5 C py
141 5.358265 5 C pz 249 4.721859 8 Cl s
14 -4.556151 1 O s 134 -4.080177 5 C s
Vector 96 Occ=0.000000D+00 E= 3.770948D-01
MO Center= 4.1D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.468737 5 C s 51 -6.190482 2 S s
80 5.688141 3 O s 249 -4.203405 8 Cl s
109 -3.380411 4 O s 175 -2.657069 6 Cl s
233 2.560568 8 Cl s 134 2.459753 5 C s
135 -2.226179 5 C px 111 -2.048513 4 O py
Vector 97 Occ=0.000000D+00 E= 3.849579D-01
MO Center= -6.5D-01, 2.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.821414 5 C s 134 7.368184 5 C s
212 -6.423136 7 Cl s 249 -4.569955 8 Cl s
141 3.696025 5 C pz 80 -2.885012 3 O s
267 2.563110 9 H s 109 -2.340429 4 O s
51 -2.227038 2 S s 130 -2.122386 5 C s
Vector 98 Occ=0.000000D+00 E= 3.947004D-01
MO Center= 2.1D-01, 9.6D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.473472 5 C s 175 -14.245091 6 Cl s
134 10.016187 5 C s 109 -9.634380 4 O s
212 -8.343118 7 Cl s 139 -6.738386 5 C px
140 4.980978 5 C py 196 -3.838510 7 Cl s
233 -2.732603 8 Cl s 51 -2.715326 2 S s
Vector 99 Occ=0.000000D+00 E= 4.018944D-01
MO Center= -2.5D-01, 2.7D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.923467 5 C s 212 -11.819949 7 Cl s
175 -9.241959 6 Cl s 139 -6.205614 5 C px
14 -5.880918 1 O s 109 -5.893168 4 O s
134 4.344733 5 C s 141 4.073942 5 C pz
140 3.497659 5 C py 50 -3.231141 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076405D-01
MO Center= 1.5D-01, 3.8D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.358144 5 C s 212 -4.676547 7 Cl s
175 -4.277920 6 Cl s 139 -3.249134 5 C px
80 -2.071308 3 O s 109 -1.824198 4 O s
211 1.792362 7 Cl pz 14 1.625093 1 O s
134 -1.521622 5 C s 140 1.479782 5 C py
Vector 101 Occ=0.000000D+00 E= 4.236905D-01
MO Center= 1.7D+00, -2.4D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.707429 7 Cl s 249 -1.677872 8 Cl s
134 1.654167 5 C s 248 -1.534118 8 Cl pz
80 1.486363 3 O s 139 1.447246 5 C px
109 -1.378196 4 O s 233 -1.354689 8 Cl s
137 1.256349 5 C pz 209 -1.058619 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.272725D-01
MO Center= 1.7D+00, 1.3D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.061376 5 C s 249 -3.327810 8 Cl s
14 2.382263 1 O s 159 -2.239607 6 Cl s
139 1.955435 5 C px 247 -1.534463 8 Cl py
51 -1.443509 2 S s 109 -1.236520 4 O s
136 1.215925 5 C py 105 1.189573 4 O s
Vector 103 Occ=0.000000D+00 E= 4.346962D-01
MO Center= 1.0D+00, 5.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.335973 5 C s 249 -3.130752 8 Cl s
138 3.016463 5 C s 139 2.138923 5 C px
267 1.132707 9 H s 172 -1.121509 6 Cl px
130 -1.022001 5 C s 212 -0.942700 7 Cl s
210 -0.864302 7 Cl py 211 0.868168 7 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.363112D-01
MO Center= 1.1D+00, 3.8D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.423562 8 Cl s 134 2.307970 5 C s
139 2.234261 5 C px 80 -1.233815 3 O s
209 -1.187596 7 Cl px 51 1.164738 2 S s
252 -1.114307 8 Cl pz 213 0.955546 7 Cl px
35 -0.950701 2 S s 267 0.924636 9 H s
Vector 105 Occ=0.000000D+00 E= 4.381777D-01
MO Center= 6.1D-01, 5.3D-01, -5.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.479428 8 Cl s 110 1.760231 4 O px
51 1.637648 2 S s 134 -1.590506 5 C s
246 -1.354114 8 Cl px 136 1.268157 5 C py
35 1.251881 2 S s 135 -1.252007 5 C px
196 -1.200099 7 Cl s 138 -1.173426 5 C s
Vector 106 Occ=0.000000D+00 E= 4.439146D-01
MO Center= 6.4D-01, 9.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.058883 8 Cl s 139 -2.980411 5 C px
134 -2.840794 5 C s 35 1.768336 2 S s
212 -1.746858 7 Cl s 14 -1.636760 1 O s
80 -1.553192 3 O s 49 -1.470208 2 S py
138 -1.188583 5 C s 210 1.165511 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.563003D-01
MO Center= 3.6D-01, 4.3D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.034746 8 Cl s 139 -6.531933 5 C px
138 -6.310765 5 C s 14 -5.484642 1 O s
35 4.230290 2 S s 134 -3.702121 5 C s
80 -3.458860 3 O s 49 -3.125368 2 S py
48 -2.191605 2 S px 109 2.034165 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697330D-01
MO Center= 5.4D-01, 2.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.352171 8 Cl s 138 -5.310566 5 C s
139 -4.828646 5 C px 80 -4.249462 3 O s
267 2.699102 9 H s 134 -2.539771 5 C s
109 2.020866 4 O s 196 1.865000 7 Cl s
111 1.631038 4 O py 49 -1.442265 2 S py
Vector 109 Occ=0.000000D+00 E= 4.783917D-01
MO Center= 1.1D+00, 5.6D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.013633 6 Cl s 138 5.490306 5 C s
212 -4.204896 7 Cl s 140 3.542536 5 C py
35 -3.362482 2 S s 80 2.960733 3 O s
249 2.832564 8 Cl s 233 -2.164736 8 Cl s
267 -1.878037 9 H s 51 1.787199 2 S s
Vector 110 Occ=0.000000D+00 E= 4.866542D-01
MO Center= 6.7D-01, 2.6D-02, 8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.492383 5 C s 80 -5.362735 3 O s
212 -5.248028 7 Cl s 109 2.666614 4 O s
50 2.594195 2 S pz 267 2.510927 9 H s
134 -2.409130 5 C s 14 2.320017 1 O s
139 2.189237 5 C px 233 -1.880723 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.911071D-01
MO Center= 1.8D-01, 2.4D-01, 8.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.760779 5 C s 175 -9.127649 6 Cl s
212 -8.167482 7 Cl s 140 6.860691 5 C py
249 6.100093 8 Cl s 14 -5.522780 1 O s
139 -5.461518 5 C px 80 -3.608058 3 O s
134 -2.992876 5 C s 196 -2.927263 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.964661D-01
MO Center= 4.8D-01, -2.4D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.608155 6 Cl s 14 2.735089 1 O s
35 2.682380 2 S s 50 2.514370 2 S pz
109 -2.318943 4 O s 267 -2.159793 9 H s
80 -2.069071 3 O s 82 -1.437456 3 O py
110 1.430020 4 O px 212 -1.365407 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.190275D-01
MO Center= -6.6D-01, -2.8D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.470259 5 C s 51 -10.598251 2 S s
212 -9.990769 7 Cl s 139 -7.202347 5 C px
175 -6.588823 6 Cl s 35 -5.996180 2 S s
159 -5.264990 6 Cl s 140 4.583606 5 C py
267 3.818238 9 H s 196 -3.062333 7 Cl s
center of mass
--------------
x = -0.06942074 y = 0.01086533 z = -0.07244362
moments of inertia (a.u.)
------------------
1385.304832491716 -439.798785678430 30.280354705175
-439.798785678430 2575.284540705707 55.108002768770
30.280354705175 55.108002768770 2531.712912745997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.446857 5.869612 5.869612 -12.186080
1 0 1 0 -0.346195 1.202828 1.202828 -2.751851
1 0 0 1 0.512715 3.318051 3.318051 -6.123388
2 2 0 0 -53.607186 -490.975826 -490.975826 928.344466
2 1 1 0 0.560453 -113.832794 -113.832794 228.226041
2 1 0 1 -2.722441 7.576524 7.576524 -17.875489
2 0 2 0 -51.095516 -194.711086 -194.711086 338.326656
2 0 1 1 -2.735320 14.215995 14.215995 -31.167309
2 0 0 2 -56.495361 -204.393055 -204.393055 352.290750
Line search:
step= 1.00 grad=-5.1D-08 hess=-1.7D-07 energy= -2043.316290 mode=accept
new step= 1.00 predicted energy= -2043.316290
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.49424516 -1.10543059 -1.18794961
2 S 16.0000 -1.91711965 -0.39803707 -0.06840370
3 O 8.0000 -2.13808165 -1.28633979 1.26813967
4 O 8.0000 -0.16873072 -0.80703810 -0.25104083
5 C 6.0000 0.73933556 0.16881508 -0.09318352
6 Cl 17.0000 0.47919095 1.54356964 -1.26636710
7 Cl 17.0000 0.71597769 0.87742722 1.58767452
8 Cl 17.0000 2.35345369 -0.55498133 -0.39564254
9 H 1.0000 -2.12881480 -2.23231037 1.04370587
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.7199678018
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.1860801300 -2.7518506102 -6.1233880968
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 344.1
Time prior to 1st pass: 344.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3162899954 -2.83D+03 4.02D-06 3.20D-07 345.1
d= 0,ls=0.0,diis 2 -2043.3162898379 1.57D-07 2.90D-06 2.01D-06 346.1
Total DFT energy = -2043.316289837921
One electron energy = -4377.335013284490
Coulomb energy = 1693.315763515174
Exchange-Corr. energy = -142.017007870369
Nuclear repulsion energy = 782.719967801764
Numeric. integr. density = 97.999999391072
Total iterative time = 2.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093664D+00
MO Center= -1.9D+00, -4.0D-01, -6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.672793 2 S py 37 0.360363 2 S py
41 0.215659 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173967D+00
MO Center= -1.7D+00, -9.3D-01, 2.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332006 2 S s 72 0.295291 3 O s
6 0.262202 1 O s 101 0.222257 4 O s
33 -0.184316 2 S s 76 0.181696 3 O s
10 0.167275 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113538D+00
MO Center= -4.5D-01, -6.5D-01, -1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425951 4 O s 105 0.274659 4 O s
130 0.227749 5 C s 72 -0.221192 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078832D+00
MO Center= -2.2D+00, -1.1D+00, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387079 1 O s 72 -0.375468 3 O s
76 -0.226703 3 O s 10 0.217698 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188105D-01
MO Center= 9.5D-01, 3.1D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348379 8 Cl s 195 0.308116 7 Cl s
158 0.306066 6 Cl s 130 0.268186 5 C s
101 -0.201409 4 O s 231 -0.197209 8 Cl s
157 -0.171753 6 Cl s 194 -0.172358 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527562D-01
MO Center= 1.5D+00, 1.6D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550201 8 Cl s 158 -0.322370 6 Cl s
195 -0.304244 7 Cl s 231 -0.302724 8 Cl s
233 0.193593 8 Cl s 157 0.179195 6 Cl s
194 0.169077 7 Cl s 230 -0.167151 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474320D-01
MO Center= 6.1D-01, 1.0D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.506191 7 Cl s 158 0.495811 6 Cl s
194 0.281724 7 Cl s 157 -0.276063 6 Cl s
196 -0.196108 7 Cl s 159 0.192857 6 Cl s
193 0.155726 7 Cl s 156 -0.152612 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525182D-01
MO Center= -1.4D+00, -8.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485692 2 S s 33 -0.234528 2 S s
6 -0.221545 1 O s 10 -0.171433 1 O s
232 0.169344 8 Cl s 35 0.154665 2 S s
74 0.154842 3 O py
Vector 32 Occ=2.000000D+00 E=-6.584730D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318433 5 C s 232 -0.197723 8 Cl s
74 0.170511 3 O py 102 0.165674 4 O px
195 -0.160327 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.856249D-01
MO Center= -4.7D-01, -8.2D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.301032 5 C s 130 0.275415 5 C s
158 -0.193872 6 Cl s 74 -0.170460 3 O py
34 0.168850 2 S s 195 -0.155639 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.486272D-01
MO Center= -1.1D+00, -5.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.244536 5 C s 10 0.235766 1 O s
34 -0.214357 2 S s 6 0.174335 1 O s
35 -0.153866 2 S s
Vector 35 Occ=2.000000D+00 E=-5.366100D-01
MO Center= -6.9D-01, -6.9D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197458 2 S py 138 -0.194261 5 C s
10 0.165917 1 O s 243 0.159291 8 Cl px
103 0.151075 4 O py 233 0.151778 8 Cl s
131 -0.150030 5 C px
Vector 36 Occ=2.000000D+00 E=-5.184821D-01
MO Center= 3.1D-01, 1.8D-01, -4.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.225425 5 C pz 104 0.198677 4 O pz
170 0.177961 6 Cl py 108 0.174199 4 O pz
208 -0.154798 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021687D-01
MO Center= -7.0D-01, -5.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.209964 3 O pz 46 0.188184 2 S py
79 0.162064 3 O pz 243 -0.162209 8 Cl px
76 0.155557 3 O s 131 0.155385 5 C px
Vector 38 Occ=2.000000D+00 E=-4.575414D-01
MO Center= -7.2D-01, -5.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.271379 5 C s 105 -0.192282 4 O s
73 0.187308 3 O px 45 0.175563 2 S px
77 0.167610 3 O px 243 -0.166233 8 Cl px
208 0.164264 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.411201D-01
MO Center= -2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264515 1 O px 11 0.221966 1 O px
46 -0.213226 2 S py 3 0.179075 1 O px
Vector 40 Occ=2.000000D+00 E=-4.156742D-01
MO Center= -1.1D+00, -6.9D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.271806 3 O px 77 0.252859 3 O px
138 0.194738 5 C s 69 0.186949 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928650D-01
MO Center= -5.6D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.236274 5 C s 244 -0.175921 8 Cl py
9 -0.171712 1 O pz 104 -0.166660 4 O pz
108 -0.160226 4 O pz 169 -0.158954 6 Cl px
13 -0.157432 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.726633D-01
MO Center= 5.8D-01, -8.5D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324540 7 Cl px 245 0.205670 8 Cl pz
197 -0.203902 7 Cl px 209 0.199614 7 Cl px
243 0.192096 8 Cl px 203 0.153626 7 Cl px
244 0.151117 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667695D-01
MO Center= -2.8D-01, -1.6D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286940 6 Cl px 172 0.183117 6 Cl px
245 -0.183175 8 Cl pz 160 -0.179448 6 Cl px
244 0.162784 8 Cl py 9 -0.154247 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614588D-01
MO Center= 5.0D-01, 9.5D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359297 7 Cl py 170 0.309049 6 Cl py
198 -0.223848 7 Cl py 210 0.217340 7 Cl py
161 -0.192903 6 Cl py 171 0.191056 6 Cl pz
173 0.183777 6 Cl py 204 0.168723 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.485904D-01
MO Center= 3.3D-01, -4.9D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244152 7 Cl pz 245 0.243455 8 Cl pz
104 0.232445 4 O pz 108 0.230157 4 O pz
171 0.225380 6 Cl pz 248 0.163507 8 Cl pz
100 0.160501 4 O pz 199 -0.156272 7 Cl pz
236 -0.150759 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324598D-01
MO Center= 1.6D-01, 2.8D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.325139 6 Cl px 244 -0.276218 8 Cl py
206 0.231647 7 Cl px 172 0.220693 6 Cl px
160 -0.200521 6 Cl px 247 -0.181708 8 Cl py
35 0.171967 2 S s 235 0.170114 8 Cl py
8 -0.163941 1 O py 12 -0.161973 1 O py
Vector 47 Occ=2.000000D+00 E=-3.289047D-01
MO Center= 4.6D-01, -3.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.301224 8 Cl py 243 0.212984 8 Cl px
35 0.208125 2 S s 247 0.200963 8 Cl py
235 -0.184911 8 Cl py 206 -0.180212 7 Cl px
8 -0.156226 1 O py 12 -0.156455 1 O py
106 0.152934 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251752D-01
MO Center= 4.6D-01, 4.9D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.253830 7 Cl px 169 0.239694 6 Cl px
207 -0.196629 7 Cl py 245 0.197345 8 Cl pz
209 -0.177510 7 Cl px 170 0.175349 6 Cl py
172 0.167008 6 Cl px 108 -0.158133 4 O pz
197 0.156164 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.176901D-01
MO Center= 1.1D+00, 7.2D-01, 6.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311664 8 Cl pz 207 0.286577 7 Cl py
171 -0.269242 6 Cl pz 248 0.214534 8 Cl pz
170 -0.195939 6 Cl py 210 0.196104 7 Cl py
206 -0.189372 7 Cl px 236 -0.189798 8 Cl pz
174 -0.187701 6 Cl pz 198 -0.175136 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.293483D-02
MO Center= -1.4D+00, -2.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.451567 5 C s 48 -0.760897 2 S px
212 -0.672372 7 Cl s 175 -0.659068 6 Cl s
45 -0.501664 2 S px 80 -0.397948 3 O s
140 0.367445 5 C py 109 0.351915 4 O s
42 -0.243410 2 S px 110 -0.233518 4 O px
Vector 51 Occ=0.000000D+00 E=-6.763774D-02
MO Center= 1.0D+00, 3.5D-01, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.976105 5 C s 249 -1.517584 8 Cl s
175 -1.345107 6 Cl s 212 -1.289033 7 Cl s
134 0.742602 5 C s 139 0.599849 5 C px
140 0.480233 5 C py 130 0.473283 5 C s
215 0.443334 7 Cl pz 250 0.440808 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.133354D-02
MO Center= -1.4D+00, -7.8D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.941709 7 Cl s 50 0.787881 2 S pz
80 -0.732725 3 O s 14 0.679384 1 O s
268 0.651488 9 H s 51 -0.601476 2 S s
141 -0.569144 5 C pz 138 -0.470793 5 C s
267 0.425638 9 H s 47 0.344327 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.796831D-02
MO Center= -2.5D-01, -1.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.495557 6 Cl s 249 -1.355177 8 Cl s
139 0.960120 5 C px 140 -0.885055 5 C py
138 -0.613063 5 C s 268 0.562383 9 H s
109 0.487536 4 O s 177 -0.476443 6 Cl py
250 0.457954 8 Cl px 178 0.433509 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.510010D-02
MO Center= -2.5D-01, -9.9D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.374451 5 C s 212 -1.280592 7 Cl s
249 1.192286 8 Cl s 268 0.884122 9 H s
139 -0.878842 5 C px 175 -0.719806 6 Cl s
109 -0.671994 4 O s 140 0.604802 5 C py
215 0.579315 7 Cl pz 141 0.481994 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.081030D-03
MO Center= -9.7D-01, 1.8D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.206694 7 Cl s 14 -0.919968 1 O s
249 -0.897082 8 Cl s 50 -0.880935 2 S pz
141 -0.849866 5 C pz 80 0.693672 3 O s
175 -0.692436 6 Cl s 268 0.620005 9 H s
138 0.610607 5 C s 139 0.566883 5 C px
Vector 56 Occ=0.000000D+00 E= 1.557636D-02
MO Center= 3.1D-01, 8.5D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.180067 8 Cl s 139 -2.387325 5 C px
51 -1.953633 2 S s 138 -1.557288 5 C s
140 1.524844 5 C py 250 -1.192392 8 Cl px
175 -1.038846 6 Cl s 134 1.002782 5 C s
53 -0.692318 2 S py 212 -0.675781 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.891648D-02
MO Center= -1.5D+00, -6.2D-01, -8.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.385319 5 C s 139 -2.074787 5 C px
249 1.828414 8 Cl s 175 -1.751588 6 Cl s
35 1.490120 2 S s 52 -1.424743 2 S px
212 -1.004803 7 Cl s 109 -0.951688 4 O s
49 -0.935353 2 S py 140 0.815786 5 C py
Vector 58 Occ=0.000000D+00 E= 3.269278D-02
MO Center= -4.7D-01, -3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.351641 2 S s 268 -0.745326 9 H s
14 -0.731259 1 O s 140 -0.684554 5 C py
52 0.662097 2 S px 35 0.582847 2 S s
48 -0.543147 2 S px 53 -0.501853 2 S py
250 0.502497 8 Cl px 175 0.497575 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.793449D-02
MO Center= 6.5D-01, 2.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.154253 7 Cl s 138 -1.751050 5 C s
215 -1.421647 7 Cl pz 175 -1.333476 6 Cl s
178 -0.896097 6 Cl pz 141 -0.866011 5 C pz
51 0.836133 2 S s 54 -0.715572 2 S pz
177 0.698038 6 Cl py 139 0.612546 5 C px
Vector 60 Occ=0.000000D+00 E= 5.682152D-02
MO Center= -4.4D-02, 4.7D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.807910 7 Cl s 249 -1.676906 8 Cl s
52 -1.313370 2 S px 139 1.106457 5 C px
175 1.059717 6 Cl s 250 1.027617 8 Cl px
48 1.014774 2 S px 177 -0.970690 6 Cl py
51 0.864099 2 S s 138 -0.850058 5 C s
Vector 61 Occ=0.000000D+00 E= 6.443587D-02
MO Center= 5.9D-01, -1.8D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.194301 5 C s 51 -5.543358 2 S s
139 -4.189683 5 C px 175 -3.059053 6 Cl s
52 -2.052225 2 S px 212 -1.779816 7 Cl s
249 1.483192 8 Cl s 80 1.104182 3 O s
14 1.034426 1 O s 268 1.012120 9 H s
Vector 62 Occ=0.000000D+00 E= 7.032440D-02
MO Center= -7.6D-01, -7.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.098480 2 S s 138 -4.023384 5 C s
53 -2.003197 2 S py 249 1.823696 8 Cl s
268 -1.818559 9 H s 80 -1.104905 3 O s
14 -1.090471 1 O s 212 0.855690 7 Cl s
139 -0.708619 5 C px 267 0.705690 9 H s
Vector 63 Occ=0.000000D+00 E= 7.832562D-02
MO Center= -5.0D-01, 1.7D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.388495 5 C s 175 -3.921529 6 Cl s
140 3.687041 5 C py 51 -2.257349 2 S s
212 -2.138944 7 Cl s 134 -1.462188 5 C s
215 1.419823 7 Cl pz 54 -1.412336 2 S pz
178 -1.305454 6 Cl pz 50 0.883079 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.427457D-02
MO Center= -8.2D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.064069 2 S s 140 2.335631 5 C py
175 -2.092988 6 Cl s 53 -2.072266 2 S py
54 1.722128 2 S pz 268 -1.702516 9 H s
138 1.520801 5 C s 14 -1.422520 1 O s
50 -1.115874 2 S pz 134 -1.041389 5 C s
Vector 65 Occ=0.000000D+00 E= 9.238563D-02
MO Center= -2.3D-01, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.340136 5 C s 51 -5.209101 2 S s
175 -2.744245 6 Cl s 52 -2.149150 2 S px
80 1.972310 3 O s 141 -1.632154 5 C pz
249 -1.625331 8 Cl s 267 -1.349927 9 H s
268 1.292738 9 H s 177 1.175662 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004038D-01
MO Center= 4.9D-01, -1.3D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.906882 7 Cl s 141 2.691655 5 C pz
138 1.733456 5 C s 175 1.623611 6 Cl s
268 -1.521844 9 H s 139 -1.382069 5 C px
249 1.299012 8 Cl s 53 -1.287933 2 S py
109 -0.946660 4 O s 51 0.931077 2 S s
Vector 67 Occ=0.000000D+00 E= 1.075755D-01
MO Center= 6.6D-01, 2.7D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.914959 5 C s 249 -7.866153 8 Cl s
212 -7.519845 7 Cl s 139 6.930233 5 C px
141 4.063161 5 C pz 51 3.534421 2 S s
215 1.839422 7 Cl pz 213 -1.727674 7 Cl px
250 1.695822 8 Cl px 140 1.667379 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084789D-01
MO Center= 6.9D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.790459 5 C px 249 -6.361001 8 Cl s
51 6.087571 2 S s 141 -5.482880 5 C pz
175 -4.982562 6 Cl s 212 2.730592 7 Cl s
138 2.418330 5 C s 140 2.397183 5 C py
52 2.050778 2 S px 54 1.774544 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.128948D-01
MO Center= 1.3D+00, 3.6D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.650818 5 C s 212 -7.379337 7 Cl s
175 -6.702913 6 Cl s 140 3.747675 5 C py
215 2.773656 7 Cl pz 178 -2.110704 6 Cl pz
51 -2.069675 2 S s 177 1.625903 6 Cl py
249 -1.553341 8 Cl s 139 -1.539244 5 C px
Vector 70 Occ=0.000000D+00 E= 1.195274D-01
MO Center= 4.8D-01, -5.8D-03, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.548396 5 C s 212 -9.092071 7 Cl s
249 -5.509604 8 Cl s 141 4.670634 5 C pz
139 3.719085 5 C px 51 2.270698 2 S s
140 2.044147 5 C py 215 1.870934 7 Cl pz
175 -1.642907 6 Cl s 252 -1.642272 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229097D-01
MO Center= 6.8D-01, 8.6D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.185959 5 C pz 212 -2.850134 7 Cl s
175 2.225204 6 Cl s 214 2.122928 7 Cl py
177 -1.681134 6 Cl py 51 -1.360395 2 S s
138 1.276964 5 C s 178 -1.125418 6 Cl pz
140 -1.046669 5 C py 213 -1.039549 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285745D-01
MO Center= 1.9D-01, 8.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.848609 5 C s 175 -12.984401 6 Cl s
212 -7.170193 7 Cl s 140 6.547712 5 C py
51 3.156422 2 S s 139 -2.825532 5 C px
177 2.798054 6 Cl py 215 2.542432 7 Cl pz
178 -2.324165 6 Cl pz 109 -2.007673 4 O s
Vector 73 Occ=0.000000D+00 E= 1.380689D-01
MO Center= 4.7D-01, -8.8D-02, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.273114 5 C s 249 -13.351216 8 Cl s
212 -7.312176 7 Cl s 139 5.735168 5 C px
175 -5.650233 6 Cl s 250 3.452754 8 Cl px
109 -2.548457 4 O s 140 -2.196950 5 C py
176 -1.794490 6 Cl px 177 1.756376 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.488240D-01
MO Center= 9.8D-01, 2.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.415609 8 Cl s 51 -2.384775 2 S s
233 -2.202196 8 Cl s 175 -2.042747 6 Cl s
250 -1.933076 8 Cl px 251 1.665992 8 Cl py
141 -1.549458 5 C pz 35 -1.258288 2 S s
196 1.177491 7 Cl s 110 -1.100080 4 O px
Vector 75 Occ=0.000000D+00 E= 1.508325D-01
MO Center= -2.5D-01, -1.3D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.751652 5 C s 249 -12.195589 8 Cl s
139 5.189961 5 C px 140 -4.173192 5 C py
51 -3.651727 2 S s 141 -3.468612 5 C pz
250 3.202382 8 Cl px 14 2.327288 1 O s
52 -1.880719 2 S px 178 1.651004 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.740626D-01
MO Center= -4.2D-01, 3.3D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.319483 7 Cl s 141 -6.679616 5 C pz
138 -6.344172 5 C s 175 -4.456315 6 Cl s
215 -4.187365 7 Cl pz 249 -3.242886 8 Cl s
140 -3.147873 5 C py 51 -2.482997 2 S s
196 -2.418892 7 Cl s 159 2.227926 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.828235D-01
MO Center= -1.1D+00, -1.0D+00, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.774993 5 C s 249 -14.756685 8 Cl s
139 6.647197 5 C px 51 -5.256964 2 S s
175 -4.255030 6 Cl s 250 3.665240 8 Cl px
35 -2.558579 2 S s 141 -2.468250 5 C pz
251 -2.041162 8 Cl py 14 1.992521 1 O s
Vector 78 Occ=0.000000D+00 E= 1.930350D-01
MO Center= -7.4D-01, 6.1D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.770891 5 C s 175 -8.581299 6 Cl s
140 5.147807 5 C py 139 4.203350 5 C px
35 -3.877749 2 S s 80 2.965763 3 O s
14 2.839435 1 O s 212 -2.599363 7 Cl s
249 -1.962504 8 Cl s 49 1.818158 2 S py
Vector 79 Occ=0.000000D+00 E= 2.025964D-01
MO Center= -2.2D-01, 7.7D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.797812 5 C s 175 -23.424940 6 Cl s
212 -16.577810 7 Cl s 139 -14.975131 5 C px
140 10.811070 5 C py 51 -8.144906 2 S s
109 -7.084676 4 O s 249 6.348276 8 Cl s
178 -4.671403 6 Cl pz 177 4.450079 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.196724D-01
MO Center= -1.3D+00, -7.2D-01, -7.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.456037 5 C s 212 -8.563264 7 Cl s
140 5.778211 5 C py 175 -5.458810 6 Cl s
35 3.099673 2 S s 51 -2.590589 2 S s
215 2.235115 7 Cl pz 52 -1.939242 2 S px
109 -1.719625 4 O s 134 1.629462 5 C s
Vector 81 Occ=0.000000D+00 E= 2.308888D-01
MO Center= -1.4D+00, -9.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.095576 5 C s 212 -14.631669 7 Cl s
175 -11.245173 6 Cl s 140 6.381799 5 C py
139 -5.094599 5 C px 51 -3.905372 2 S s
134 -3.835160 5 C s 141 3.686716 5 C pz
215 3.389678 7 Cl pz 178 -2.345875 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.353296D-01
MO Center= -1.2D+00, -7.7D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.404731 5 C s 175 -12.187085 6 Cl s
249 -12.216695 8 Cl s 212 -10.700361 7 Cl s
140 5.569958 5 C py 139 4.811492 5 C px
35 2.820902 2 S s 215 2.679981 7 Cl pz
178 -2.523457 6 Cl pz 109 -2.457374 4 O s
Vector 83 Occ=0.000000D+00 E= 2.440201D-01
MO Center= -1.9D+00, -9.5D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.607822 5 C px 249 -7.522197 8 Cl s
138 -5.361800 5 C s 109 4.583058 4 O s
51 4.271864 2 S s 140 -3.958033 5 C py
80 3.560751 3 O s 212 3.425824 7 Cl s
175 3.207178 6 Cl s 134 -3.147084 5 C s
Vector 84 Occ=0.000000D+00 E= 2.569973D-01
MO Center= -2.0D+00, -1.6D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.919611 5 C s 249 -9.094166 8 Cl s
212 -6.640520 7 Cl s 175 -4.692315 6 Cl s
110 -3.943352 4 O px 139 3.940242 5 C px
51 -3.793198 2 S s 48 -3.390230 2 S px
80 -2.508514 3 O s 50 2.392140 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.679062D-01
MO Center= -1.4D+00, -8.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 13.000128 8 Cl s 139 -10.368924 5 C px
51 -7.612090 2 S s 140 5.585847 5 C py
175 -5.549566 6 Cl s 109 4.462968 4 O s
212 -4.169537 7 Cl s 48 -4.069158 2 S px
138 3.336417 5 C s 250 -2.775799 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.791524D-01
MO Center= -1.0D+00, -3.7D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.996411 8 Cl s 212 5.829972 7 Cl s
139 4.556480 5 C px 80 4.343081 3 O s
140 -4.237003 5 C py 141 -4.035652 5 C pz
134 2.854082 5 C s 49 2.820945 2 S py
109 -2.428922 4 O s 83 -2.170901 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.868606D-01
MO Center= -1.3D+00, -1.0D+00, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.114580 5 C s 51 -13.253527 2 S s
249 -10.874613 8 Cl s 175 -8.142287 6 Cl s
141 -5.018721 5 C pz 80 4.830533 3 O s
53 3.697780 2 S py 250 3.327168 8 Cl px
14 2.888336 1 O s 109 -2.540015 4 O s
Vector 88 Occ=0.000000D+00 E= 2.932420D-01
MO Center= -5.8D-01, -9.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.575432 5 C s 212 -8.499181 7 Cl s
249 -6.950704 8 Cl s 51 -6.895320 2 S s
141 6.618922 5 C pz 14 5.669789 1 O s
140 -4.269876 5 C py 175 3.667343 6 Cl s
50 2.826351 2 S pz 110 -2.646711 4 O px
Vector 89 Occ=0.000000D+00 E= 3.037960D-01
MO Center= -5.8D-01, -1.0D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.554870 5 C s 175 -5.841602 6 Cl s
212 -3.220199 7 Cl s 109 -3.072529 4 O s
50 2.997350 2 S pz 80 -2.789648 3 O s
51 2.628021 2 S s 49 -2.585464 2 S py
110 -1.908704 4 O px 177 1.586471 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.102954D-01
MO Center= -1.4D+00, -8.6D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.120882 5 C s 249 -8.477233 8 Cl s
212 -5.968548 7 Cl s 175 -5.502898 6 Cl s
109 -4.599956 4 O s 267 2.932239 9 H s
250 2.189000 8 Cl px 14 -2.054471 1 O s
82 1.715889 3 O py 80 -1.565056 3 O s
Vector 91 Occ=0.000000D+00 E= 3.247388D-01
MO Center= -7.3D-02, -7.9D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.638537 5 C s 175 -14.833751 6 Cl s
212 -9.475357 7 Cl s 80 -6.122296 3 O s
140 4.785162 5 C py 139 -4.445307 5 C px
267 3.932038 9 H s 141 -3.540723 5 C pz
215 3.396847 7 Cl pz 14 -3.252420 1 O s
Vector 92 Occ=0.000000D+00 E= 3.368677D-01
MO Center= -3.4D-01, -9.4D-02, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.569013 5 C s 14 7.990522 1 O s
249 -7.347370 8 Cl s 139 5.340455 5 C px
140 -3.628989 5 C py 109 -3.430813 4 O s
51 -2.668418 2 S s 48 2.072833 2 S px
49 1.968536 2 S py 50 1.971773 2 S pz
Vector 93 Occ=0.000000D+00 E= 3.387499D-01
MO Center= -1.7D-01, -1.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.861637 3 O s 138 -6.800559 5 C s
51 -5.413988 2 S s 14 -4.310502 1 O s
175 3.757310 6 Cl s 50 -3.518537 2 S pz
140 -3.479197 5 C py 134 3.190464 5 C s
212 3.107569 7 Cl s 83 -2.523022 3 O pz
Vector 94 Occ=0.000000D+00 E= 3.512134D-01
MO Center= -3.2D-02, 5.2D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.775469 5 C s 175 -8.755445 6 Cl s
14 -4.669171 1 O s 50 -3.952544 2 S pz
267 3.126362 9 H s 139 -2.841814 5 C px
178 -2.699691 6 Cl pz 80 -2.665374 3 O s
159 2.662233 6 Cl s 48 -2.514072 2 S px
Vector 95 Occ=0.000000D+00 E= 3.596443D-01
MO Center= -2.3D-02, 3.9D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.556925 5 C s 212 -16.344252 7 Cl s
175 -12.540129 6 Cl s 139 -9.746048 5 C px
109 -8.586432 4 O s 140 8.013243 5 C py
141 5.358348 5 C pz 249 4.722025 8 Cl s
14 -4.555998 1 O s 134 -4.080611 5 C s
Vector 96 Occ=0.000000D+00 E= 3.770957D-01
MO Center= 4.1D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.469075 5 C s 51 -6.190291 2 S s
80 5.688374 3 O s 249 -4.202905 8 Cl s
109 -3.380538 4 O s 175 -2.656947 6 Cl s
233 2.560587 8 Cl s 134 2.459372 5 C s
135 -2.226209 5 C px 111 -2.048479 4 O py
Vector 97 Occ=0.000000D+00 E= 3.849597D-01
MO Center= -6.5D-01, 2.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.822226 5 C s 134 7.368563 5 C s
212 -6.423310 7 Cl s 249 -4.570025 8 Cl s
141 3.696086 5 C pz 80 -2.884742 3 O s
267 2.563022 9 H s 109 -2.340875 4 O s
51 -2.227266 2 S s 130 -2.122477 5 C s
Vector 98 Occ=0.000000D+00 E= 3.947032D-01
MO Center= 2.1D-01, 9.6D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.476027 5 C s 175 -14.246201 6 Cl s
134 10.016273 5 C s 109 -9.634915 4 O s
212 -8.344053 7 Cl s 139 -6.738947 5 C px
140 4.981403 5 C py 196 -3.838452 7 Cl s
233 -2.732363 8 Cl s 51 -2.715546 2 S s
Vector 99 Occ=0.000000D+00 E= 4.018952D-01
MO Center= -2.5D-01, 2.7D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.923373 5 C s 212 -11.820026 7 Cl s
175 -9.241780 6 Cl s 139 -6.205223 5 C px
14 -5.880724 1 O s 109 -5.892762 4 O s
134 4.344089 5 C s 141 4.074128 5 C pz
140 3.497509 5 C py 50 -3.230984 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076444D-01
MO Center= 1.5D-01, 3.8D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.356848 5 C s 212 -4.675807 7 Cl s
175 -4.277484 6 Cl s 139 -3.248781 5 C px
80 -2.070901 3 O s 109 -1.824220 4 O s
211 1.792341 7 Cl pz 14 1.625418 1 O s
134 -1.521664 5 C s 140 1.479741 5 C py
Vector 101 Occ=0.000000D+00 E= 4.236931D-01
MO Center= 1.7D+00, -2.4D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.707606 7 Cl s 249 -1.678779 8 Cl s
134 1.654912 5 C s 248 -1.534203 8 Cl pz
80 1.486724 3 O s 139 1.447892 5 C px
109 -1.378414 4 O s 233 -1.354719 8 Cl s
137 1.256308 5 C pz 209 -1.058512 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.272742D-01
MO Center= 1.7D+00, 1.3D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.062819 5 C s 249 -3.327224 8 Cl s
14 2.382311 1 O s 159 -2.239503 6 Cl s
139 1.954846 5 C px 247 -1.534364 8 Cl py
51 -1.443679 2 S s 109 -1.236907 4 O s
136 1.215822 5 C py 105 1.189576 4 O s
Vector 103 Occ=0.000000D+00 E= 4.346972D-01
MO Center= 1.0D+00, 5.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.335732 5 C s 249 -3.130687 8 Cl s
138 3.016882 5 C s 139 2.138848 5 C px
267 1.132906 9 H s 172 -1.121700 6 Cl px
130 -1.021951 5 C s 212 -0.943184 7 Cl s
210 -0.864170 7 Cl py 211 0.868298 7 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.363134D-01
MO Center= 1.1D+00, 3.9D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.423947 8 Cl s 134 2.305299 5 C s
139 2.235002 5 C px 80 -1.233291 3 O s
209 -1.186552 7 Cl px 51 1.166772 2 S s
252 -1.114611 8 Cl pz 213 0.954847 7 Cl px
35 -0.949048 2 S s 267 0.923769 9 H s
Vector 105 Occ=0.000000D+00 E= 4.381779D-01
MO Center= 6.1D-01, 5.2D-01, -5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.479950 8 Cl s 110 1.760880 4 O px
51 1.636144 2 S s 134 -1.592780 5 C s
246 -1.355119 8 Cl px 136 1.268890 5 C py
35 1.253076 2 S s 135 -1.252715 5 C px
196 -1.200433 7 Cl s 138 -1.172247 5 C s
Vector 106 Occ=0.000000D+00 E= 4.439152D-01
MO Center= 6.4D-01, 9.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.060897 8 Cl s 139 -2.982197 5 C px
134 -2.841640 5 C s 35 1.768816 2 S s
212 -1.747493 7 Cl s 14 -1.637335 1 O s
80 -1.553272 3 O s 49 -1.470725 2 S py
138 -1.188053 5 C s 210 1.165687 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.563011D-01
MO Center= 3.6D-01, 4.3D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.033404 8 Cl s 139 -6.531175 5 C px
138 -6.308975 5 C s 14 -5.484032 1 O s
35 4.230130 2 S s 134 -3.701698 5 C s
80 -3.458334 3 O s 49 -3.125078 2 S py
48 -2.191410 2 S px 109 2.033544 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697382D-01
MO Center= 5.4D-01, 2.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.353439 8 Cl s 138 -5.310210 5 C s
139 -4.828608 5 C px 80 -4.250047 3 O s
267 2.698802 9 H s 134 -2.540036 5 C s
109 2.021621 4 O s 196 1.864918 7 Cl s
111 1.631396 4 O py 49 -1.442658 2 S py
Vector 109 Occ=0.000000D+00 E= 4.783932D-01
MO Center= 1.1D+00, 5.6D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.013361 6 Cl s 138 5.489369 5 C s
212 -4.203296 7 Cl s 140 3.542259 5 C py
35 -3.361893 2 S s 80 2.963224 3 O s
249 2.831859 8 Cl s 233 -2.163980 8 Cl s
267 -1.879431 9 H s 51 1.786455 2 S s
Vector 110 Occ=0.000000D+00 E= 4.866579D-01
MO Center= 6.7D-01, 2.6D-02, 8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.495103 5 C s 80 -5.363139 3 O s
212 -5.250724 7 Cl s 109 2.666542 4 O s
50 2.594590 2 S pz 267 2.509597 9 H s
134 -2.409449 5 C s 14 2.319514 1 O s
139 2.188593 5 C px 233 -1.881475 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.911105D-01
MO Center= 1.8D-01, 2.4D-01, 8.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.760766 5 C s 175 -9.129884 6 Cl s
212 -8.165444 7 Cl s 140 6.860773 5 C py
249 6.099914 8 Cl s 14 -5.525039 1 O s
139 -5.460853 5 C px 80 -3.604945 3 O s
134 -2.991907 5 C s 196 -2.927204 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.964677D-01
MO Center= 4.8D-01, -2.4D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.601085 6 Cl s 14 2.730881 1 O s
35 2.684381 2 S s 50 2.512671 2 S pz
109 -2.319679 4 O s 267 -2.159949 9 H s
80 -2.069882 3 O s 82 -1.437196 3 O py
110 1.428815 4 O px 212 -1.370497 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.190320D-01
MO Center= -6.6D-01, -2.8D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.467545 5 C s 51 -10.598017 2 S s
212 -9.991605 7 Cl s 139 -7.202529 5 C px
175 -6.587272 6 Cl s 35 -5.997739 2 S s
159 -5.265233 6 Cl s 140 4.583443 5 C py
267 3.818136 9 H s 196 -3.061154 7 Cl s
center of mass
--------------
x = -0.06942074 y = 0.01086533 z = -0.07244362
moments of inertia (a.u.)
------------------
1385.304832491716 -439.798785678430 30.280354705175
-439.798785678430 2575.284540705707 55.108002768770
30.280354705175 55.108002768770 2531.712912745997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.446709 5.869686 5.869686 -12.186080
1 0 1 0 -0.346289 1.202781 1.202781 -2.751851
1 0 0 1 0.513416 3.318402 3.318402 -6.123388
2 2 0 0 -53.609295 -490.976881 -490.976881 928.344466
2 1 1 0 0.559981 -113.833030 -113.833030 228.226041
2 1 0 1 -2.724722 7.575384 7.575384 -17.875489
2 0 2 0 -51.096536 -194.711596 -194.711596 338.326656
2 0 1 1 -2.736222 14.215544 14.215544 -31.167309
2 0 0 2 -56.496046 -204.393398 -204.393398 352.290750
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000002 -0.000007 -0.000007
2 S -3.622831 -0.752181 -0.129264 0.000006 0.000003 -0.000005
3 O -4.040388 -2.430830 2.396436 -0.000000 0.000000 -0.000004
4 O -0.318855 -1.525081 -0.474398 -0.000006 -0.000003 0.000007
5 C 1.397142 0.319014 -0.176091 0.000005 0.000004 -0.000018
6 Cl 0.905540 2.916924 -2.393087 0.000003 -0.000009 0.000006
7 Cl 1.353002 1.658097 3.000270 -0.000005 0.000008 0.000007
8 Cl 4.447383 -1.048763 -0.747656 -0.000001 0.000004 0.000011
9 H -4.022877 -4.218455 1.972318 -0.000003 -0.000000 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 3.18 |
----------------------------------------
| WALL | 0.00 | 4.45 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -2043.31628984 -4.4D-08 0.00001 0.00000 0.00031 0.00093 560.8
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 1.44460 0.00000
2 Stretch 2 3 1.61995 0.00000
3 Stretch 2 4 1.80486 -0.00000
4 Stretch 3 9 0.97227 0.00000
5 Stretch 4 5 1.34231 0.00000
6 Stretch 5 6 1.82592 -0.00001
7 Stretch 5 7 1.82427 0.00001
8 Stretch 5 8 1.79464 -0.00000
9 Bend 1 2 3 108.44497 -0.00000
10 Bend 1 2 4 101.39764 0.00000
11 Bend 2 3 9 109.98450 0.00000
12 Bend 2 4 5 118.59956 -0.00000
13 Bend 3 2 4 95.24178 -0.00000
14 Bend 4 5 6 112.05026 0.00000
15 Bend 4 5 7 112.46295 -0.00000
16 Bend 4 5 8 107.18287 0.00000
17 Bend 6 5 7 107.32097 -0.00000
18 Bend 6 5 8 108.87543 0.00000
19 Bend 7 5 8 108.87239 -0.00000
20 Torsion 1 2 3 9 31.55916 -0.00000
21 Torsion 1 2 4 5 136.35464 0.00000
22 Torsion 2 4 5 6 -58.65408 0.00000
23 Torsion 2 4 5 7 62.34752 0.00000
24 Torsion 2 4 5 8 -178.03406 -0.00000
25 Torsion 3 2 4 5 -113.60947 0.00000
26 Torsion 4 2 3 9 -72.31511 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -2043.31628984 -4.4D-08 0.00001 0.00000 0.00031 0.00093 560.8
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 1.44460 0.00000
2 Stretch 2 3 1.61995 0.00000
3 Stretch 2 4 1.80486 -0.00000
4 Stretch 3 9 0.97227 0.00000
5 Stretch 4 5 1.34231 0.00000
6 Stretch 5 6 1.82592 -0.00001
7 Stretch 5 7 1.82427 0.00001
8 Stretch 5 8 1.79464 -0.00000
9 Bend 1 2 3 108.44497 -0.00000
10 Bend 1 2 4 101.39764 0.00000
11 Bend 2 3 9 109.98450 0.00000
12 Bend 2 4 5 118.59956 -0.00000
13 Bend 3 2 4 95.24178 -0.00000
14 Bend 4 5 6 112.05026 0.00000
15 Bend 4 5 7 112.46295 -0.00000
16 Bend 4 5 8 107.18287 0.00000
17 Bend 6 5 7 107.32097 -0.00000
18 Bend 6 5 8 108.87543 0.00000
19 Bend 7 5 8 108.87239 -0.00000
20 Torsion 1 2 3 9 31.55916 -0.00000
21 Torsion 1 2 4 5 136.35464 0.00000
22 Torsion 2 4 5 6 -58.65408 0.00000
23 Torsion 2 4 5 7 62.34752 0.00000
24 Torsion 2 4 5 8 -178.03406 -0.00000
25 Torsion 3 2 4 5 -113.60947 0.00000
26 Torsion 4 2 3 9 -72.31511 -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 O 8.0000 -2.49424516 -1.10543059 -1.18794961
2 S 16.0000 -1.91711965 -0.39803707 -0.06840370
3 O 8.0000 -2.13808165 -1.28633979 1.26813967
4 O 8.0000 -0.16873072 -0.80703810 -0.25104083
5 C 6.0000 0.73933556 0.16881508 -0.09318352
6 Cl 17.0000 0.47919095 1.54356964 -1.26636710
7 Cl 17.0000 0.71597769 0.87742722 1.58767452
8 Cl 17.0000 2.35345369 -0.55498133 -0.39564254
9 H 1.0000 -2.12881480 -2.23231037 1.04370587
Atomic Mass
-----------
O 15.994910
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 782.7199678018
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.1860801300 -2.7518506102 -6.1233880968
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 1.44460 -0.05015
2 Stretch 2 3 1.61995 0.02069
3 Stretch 2 4 1.80486 0.20358
4 Stretch 3 9 0.97227 -0.01541
5 Stretch 4 5 1.34231 -0.08171
6 Stretch 5 6 1.82592 0.04184
7 Stretch 5 7 1.82427 0.03411
8 Stretch 5 8 1.79464 -0.00766
9 Bend 1 2 3 108.44497 4.21442
10 Bend 1 2 4 101.39764 -5.92183
11 Bend 2 3 9 109.98450 4.20850
12 Bend 2 4 5 118.59956 1.71768
13 Bend 3 2 4 95.24178 -1.76128
14 Bend 4 5 6 112.05026 -0.61371
15 Bend 4 5 7 112.46295 -0.00040
16 Bend 4 5 8 107.18287 0.62208
17 Bend 6 5 7 107.32097 -3.36681
18 Bend 6 5 8 108.87543 1.66073
19 Bend 7 5 8 108.87239 2.02461
20 Torsion 1 2 3 9 31.55916 37.31381
21 Torsion 1 2 4 5 136.35464 44.30264
22 Torsion 2 4 5 6 -58.65408 8.89668
23 Torsion 2 4 5 7 62.34752 3.95944
24 Torsion 2 4 5 8 -178.03406 6.82451
25 Torsion 3 2 4 5 -113.60947 47.01657
26 Torsion 4 2 3 9 -72.31511 43.35204
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 O | 2.72989 | 1.44460
3 O | 2 S | 3.06127 | 1.61995
4 O | 2 S | 3.41068 | 1.80486
5 C | 4 O | 2.53660 | 1.34231
6 Cl | 5 C | 3.45049 | 1.82592
7 Cl | 5 C | 3.44737 | 1.82427
8 Cl | 5 C | 3.39138 | 1.79464
9 H | 3 O | 1.83733 | 0.97227
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 S | 3 O | 108.44
1 O | 2 S | 4 O | 101.40
3 O | 2 S | 4 O | 95.24
2 S | 3 O | 9 H | 109.98
2 S | 4 O | 5 C | 118.60
4 O | 5 C | 6 Cl | 112.05
4 O | 5 C | 7 Cl | 112.46
4 O | 5 C | 8 Cl | 107.18
6 Cl | 5 C | 7 Cl | 107.32
6 Cl | 5 C | 8 Cl | 108.88
7 Cl | 5 C | 8 Cl | 108.87
------------------------------------------------------------------------------
number of included internuclear angles: 11
==============================================================================
Task times cpu: 347.2s wall: 537.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 350.5
Time prior to 1st pass: 350.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.87 45866970
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2043.3162900245 -2.83D+03 5.66D-07 6.70D-09 351.5
d= 0,ls=0.0,diis 2 -2043.3162900225 1.98D-09 3.59D-07 2.84D-08 352.5
Total DFT energy = -2043.316290022537
One electron energy = -4377.337092937210
Coulomb energy = 1693.317855457440
Exchange-Corr. energy = -142.017020344532
Nuclear repulsion energy = 782.719967801764
Numeric. integr. density = 97.999999391545
Total iterative time = 2.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.093662D+00
MO Center= -1.9D+00, -4.0D-01, -6.7D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.672794 2 S py 37 0.360363 2 S py
41 0.215655 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.173969D+00
MO Center= -1.7D+00, -9.3D-01, 2.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.332005 2 S s 72 0.295308 3 O s
6 0.262203 1 O s 101 0.222238 4 O s
33 -0.184316 2 S s 76 0.181706 3 O s
10 0.167275 1 O s
Vector 26 Occ=2.000000D+00 E=-1.113538D+00
MO Center= -4.5D-01, -6.5D-01, -1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425957 4 O s 105 0.274663 4 O s
130 0.227752 5 C s 72 -0.221196 3 O s
Vector 27 Occ=2.000000D+00 E=-1.078836D+00
MO Center= -2.2D+00, -1.1D+00, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.387088 1 O s 72 -0.375456 3 O s
76 -0.226695 3 O s 10 0.217704 1 O s
Vector 28 Occ=2.000000D+00 E=-9.188100D-01
MO Center= 9.5D-01, 3.1D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.348379 8 Cl s 195 0.308127 7 Cl s
158 0.306053 6 Cl s 130 0.268187 5 C s
101 -0.201411 4 O s 231 -0.197209 8 Cl s
157 -0.171745 6 Cl s 194 -0.172364 7 Cl s
Vector 29 Occ=2.000000D+00 E=-8.527554D-01
MO Center= 1.5D+00, 1.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.550202 8 Cl s 158 -0.322218 6 Cl s
195 -0.304402 7 Cl s 231 -0.302724 8 Cl s
233 0.193594 8 Cl s 157 0.179110 6 Cl s
194 0.169165 7 Cl s 230 -0.167151 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.474314D-01
MO Center= 6.1D-01, 1.0D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -0.506091 7 Cl s 158 0.495916 6 Cl s
194 0.281668 7 Cl s 157 -0.276121 6 Cl s
196 -0.196070 7 Cl s 159 0.192897 6 Cl s
193 0.155695 7 Cl s 156 -0.152644 6 Cl s
Vector 31 Occ=2.000000D+00 E=-7.525196D-01
MO Center= -1.4D+00, -8.1D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.485692 2 S s 33 -0.234529 2 S s
6 -0.221545 1 O s 10 -0.171432 1 O s
232 0.169342 8 Cl s 35 0.154664 2 S s
74 0.154847 3 O py
Vector 32 Occ=2.000000D+00 E=-6.584737D-01
MO Center= -5.3D-01, -5.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.318432 5 C s 232 -0.197726 8 Cl s
74 0.170514 3 O py 102 0.165677 4 O px
195 -0.160324 7 Cl s
Vector 33 Occ=2.000000D+00 E=-5.856258D-01
MO Center= -4.7D-01, -8.2D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.301024 5 C s 130 0.275417 5 C s
158 -0.193871 6 Cl s 74 -0.170463 3 O py
34 0.168864 2 S s 195 -0.155640 7 Cl s
Vector 34 Occ=2.000000D+00 E=-5.486285D-01
MO Center= -1.1D+00, -5.1D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.244551 5 C s 10 0.235776 1 O s
34 -0.214360 2 S s 6 0.174344 1 O s
35 -0.153864 2 S s
Vector 35 Occ=2.000000D+00 E=-5.366113D-01
MO Center= -6.9D-01, -6.9D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.197478 2 S py 138 -0.194247 5 C s
10 0.165892 1 O s 243 0.159282 8 Cl px
103 0.151075 4 O py 233 0.151774 8 Cl s
131 -0.150026 5 C px
Vector 36 Occ=2.000000D+00 E=-5.184820D-01
MO Center= 3.1D-01, 1.8D-01, -4.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.225422 5 C pz 104 0.198674 4 O pz
170 0.177955 6 Cl py 108 0.174197 4 O pz
208 -0.154796 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-5.021706D-01
MO Center= -7.0D-01, -5.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.209960 3 O pz 46 0.188163 2 S py
79 0.162061 3 O pz 243 -0.162209 8 Cl px
76 0.155548 3 O s 131 0.155390 5 C px
Vector 38 Occ=2.000000D+00 E=-4.575434D-01
MO Center= -7.2D-01, -5.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.271393 5 C s 105 -0.192280 4 O s
73 0.187322 3 O px 45 0.175556 2 S px
77 0.167623 3 O px 243 -0.166230 8 Cl px
208 0.164263 7 Cl pz
Vector 39 Occ=2.000000D+00 E=-4.411225D-01
MO Center= -2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.264512 1 O px 11 0.221963 1 O px
46 -0.213228 2 S py 3 0.179073 1 O px
Vector 40 Occ=2.000000D+00 E=-4.156766D-01
MO Center= -1.1D+00, -6.9D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.271805 3 O px 77 0.252858 3 O px
138 0.194734 5 C s 69 0.186949 3 O px
Vector 41 Occ=2.000000D+00 E=-3.928657D-01
MO Center= -5.6D-01, -4.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.236263 5 C s 244 -0.175909 8 Cl py
9 -0.171722 1 O pz 104 -0.166660 4 O pz
108 -0.160227 4 O pz 169 -0.158933 6 Cl px
13 -0.157441 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.726642D-01
MO Center= 5.8D-01, -8.5D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.324551 7 Cl px 245 0.205674 8 Cl pz
197 -0.203909 7 Cl px 209 0.199621 7 Cl px
243 0.192085 8 Cl px 203 0.153631 7 Cl px
244 0.151109 8 Cl py
Vector 43 Occ=2.000000D+00 E=-3.667699D-01
MO Center= -2.8D-01, -1.6D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.286930 6 Cl px 172 0.183109 6 Cl px
245 -0.183167 8 Cl pz 160 -0.179442 6 Cl px
244 0.162799 8 Cl py 9 -0.154242 1 O pz
Vector 44 Occ=2.000000D+00 E=-3.614582D-01
MO Center= 5.0D-01, 9.5D-01, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.359319 7 Cl py 170 0.309047 6 Cl py
198 -0.223862 7 Cl py 210 0.217355 7 Cl py
161 -0.192902 6 Cl py 171 0.191028 6 Cl pz
173 0.183775 6 Cl py 204 0.168734 7 Cl py
Vector 45 Occ=2.000000D+00 E=-3.485902D-01
MO Center= 3.3D-01, -4.9D-02, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.244154 7 Cl pz 245 0.243466 8 Cl pz
104 0.232444 4 O pz 108 0.230157 4 O pz
171 0.225392 6 Cl pz 248 0.163515 8 Cl pz
100 0.160501 4 O pz 199 -0.156274 7 Cl pz
236 -0.150766 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.324593D-01
MO Center= 1.6D-01, 2.8D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.325097 6 Cl px 244 -0.276149 8 Cl py
206 0.231674 7 Cl px 172 0.220664 6 Cl px
160 -0.200495 6 Cl px 247 -0.181663 8 Cl py
35 0.172009 2 S s 235 0.170072 8 Cl py
8 -0.163972 1 O py 12 -0.162003 1 O py
Vector 47 Occ=2.000000D+00 E=-3.289045D-01
MO Center= 4.6D-01, -3.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.301259 8 Cl py 243 0.212979 8 Cl px
35 0.208096 2 S s 247 0.200986 8 Cl py
235 -0.184932 8 Cl py 206 -0.180252 7 Cl px
8 -0.156195 1 O py 12 -0.156424 1 O py
106 0.152921 4 O px
Vector 48 Occ=2.000000D+00 E=-3.251745D-01
MO Center= 4.6D-01, 4.9D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.253778 7 Cl px 169 0.239757 6 Cl px
207 -0.196623 7 Cl py 245 0.197338 8 Cl pz
209 -0.177475 7 Cl px 170 0.175357 6 Cl py
172 0.167051 6 Cl px 108 -0.158137 4 O pz
197 0.156132 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.176892D-01
MO Center= 1.1D+00, 7.2D-01, 6.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.311661 8 Cl pz 207 0.286560 7 Cl py
171 -0.269250 6 Cl pz 248 0.214533 8 Cl pz
170 -0.195952 6 Cl py 210 0.196093 7 Cl py
206 -0.189353 7 Cl px 236 -0.189796 8 Cl pz
174 -0.187708 6 Cl pz 198 -0.175126 7 Cl py
Vector 50 Occ=0.000000D+00 E=-8.293462D-02
MO Center= -1.4D+00, -2.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.451589 5 C s 48 -0.760900 2 S px
212 -0.672393 7 Cl s 175 -0.659074 6 Cl s
45 -0.501664 2 S px 80 -0.397947 3 O s
140 0.367454 5 C py 109 0.351912 4 O s
42 -0.243410 2 S px 110 -0.233517 4 O px
Vector 51 Occ=0.000000D+00 E=-6.763766D-02
MO Center= 1.0D+00, 3.5D-01, -6.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.976106 5 C s 249 -1.517574 8 Cl s
175 -1.345097 6 Cl s 212 -1.289053 7 Cl s
134 0.742597 5 C s 139 0.599841 5 C px
140 0.480237 5 C py 130 0.473284 5 C s
215 0.443341 7 Cl pz 250 0.440806 8 Cl px
Vector 52 Occ=0.000000D+00 E=-4.133438D-02
MO Center= -1.4D+00, -7.8D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.941684 7 Cl s 50 0.787858 2 S pz
80 -0.732716 3 O s 14 0.679357 1 O s
268 0.651500 9 H s 51 -0.601462 2 S s
141 -0.569134 5 C pz 138 -0.470734 5 C s
267 0.425647 9 H s 47 0.344324 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.796824D-02
MO Center= -2.5D-01, -1.1D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.495427 6 Cl s 249 -1.354924 8 Cl s
139 0.959936 5 C px 140 -0.884942 5 C py
138 -0.612856 5 C s 268 0.562524 9 H s
109 0.487409 4 O s 177 -0.476414 6 Cl py
250 0.457869 8 Cl px 178 0.433461 6 Cl pz
Vector 54 Occ=0.000000D+00 E=-1.510078D-02
MO Center= -2.5D-01, -9.9D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.374487 5 C s 212 -1.280632 7 Cl s
249 1.192520 8 Cl s 268 0.884018 9 H s
139 -0.878997 5 C px 175 -0.720037 6 Cl s
109 -0.672071 4 O s 140 0.604944 5 C py
215 0.579322 7 Cl pz 141 0.481950 5 C pz
Vector 55 Occ=0.000000D+00 E=-2.081042D-03
MO Center= -9.7D-01, 1.8D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.206648 7 Cl s 14 -0.919965 1 O s
249 -0.897051 8 Cl s 50 -0.880945 2 S pz
141 -0.849848 5 C pz 80 0.693683 3 O s
175 -0.692479 6 Cl s 268 0.619995 9 H s
138 0.610660 5 C s 139 0.566850 5 C px
Vector 56 Occ=0.000000D+00 E= 1.557654D-02
MO Center= 3.1D-01, 8.5D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.180138 8 Cl s 139 -2.387379 5 C px
51 -1.953636 2 S s 138 -1.557310 5 C s
140 1.524864 5 C py 250 -1.192409 8 Cl px
175 -1.038870 6 Cl s 134 1.002782 5 C s
53 -0.692317 2 S py 212 -0.675790 7 Cl s
Vector 57 Occ=0.000000D+00 E= 2.891610D-02
MO Center= -1.5D+00, -6.2D-01, -8.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.385373 5 C s 139 -2.074778 5 C px
249 1.828366 8 Cl s 175 -1.751546 6 Cl s
35 1.490205 2 S s 52 -1.424654 2 S px
212 -1.004755 7 Cl s 109 -0.951743 4 O s
49 -0.935407 2 S py 140 0.815702 5 C py
Vector 58 Occ=0.000000D+00 E= 3.269224D-02
MO Center= -4.7D-01, -3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.351627 2 S s 268 -0.745227 9 H s
14 -0.731175 1 O s 140 -0.684680 5 C py
52 0.662331 2 S px 35 0.582641 2 S s
48 -0.543196 2 S px 53 -0.501854 2 S py
250 0.502595 8 Cl px 175 0.497862 6 Cl s
Vector 59 Occ=0.000000D+00 E= 4.793442D-02
MO Center= 6.5D-01, 2.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.154350 7 Cl s 138 -1.751114 5 C s
215 -1.421681 7 Cl pz 175 -1.333435 6 Cl s
178 -0.896071 6 Cl pz 141 -0.866064 5 C pz
51 0.836262 2 S s 54 -0.715558 2 S pz
177 0.698031 6 Cl py 139 0.612585 5 C px
Vector 60 Occ=0.000000D+00 E= 5.682162D-02
MO Center= -4.4D-02, 4.7D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.807888 7 Cl s 249 -1.676869 8 Cl s
52 -1.313404 2 S px 139 1.106398 5 C px
175 1.059756 6 Cl s 250 1.027622 8 Cl px
48 1.014770 2 S px 177 -0.970692 6 Cl py
51 0.864036 2 S s 138 -0.850030 5 C s
Vector 61 Occ=0.000000D+00 E= 6.443595D-02
MO Center= 5.9D-01, -1.8D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.194346 5 C s 51 -5.543418 2 S s
139 -4.189681 5 C px 175 -3.059073 6 Cl s
52 -2.052217 2 S px 212 -1.779810 7 Cl s
249 1.483183 8 Cl s 80 1.104201 3 O s
14 1.034456 1 O s 268 1.012140 9 H s
Vector 62 Occ=0.000000D+00 E= 7.032389D-02
MO Center= -7.6D-01, -7.5D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.098488 2 S s 138 -4.023323 5 C s
53 -2.003205 2 S py 249 1.823767 8 Cl s
268 -1.818588 9 H s 80 -1.104920 3 O s
14 -1.090478 1 O s 212 0.855574 7 Cl s
139 -0.708675 5 C px 267 0.705706 9 H s
Vector 63 Occ=0.000000D+00 E= 7.832565D-02
MO Center= -5.0D-01, 1.7D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.388298 5 C s 175 -3.921533 6 Cl s
140 3.687038 5 C py 51 -2.257358 2 S s
212 -2.138775 7 Cl s 134 -1.462201 5 C s
215 1.419788 7 Cl pz 54 -1.412364 2 S pz
178 -1.305441 6 Cl pz 50 0.883093 2 S pz
Vector 64 Occ=0.000000D+00 E= 8.427453D-02
MO Center= -8.2D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.064117 2 S s 140 2.335633 5 C py
175 -2.093000 6 Cl s 53 -2.072280 2 S py
54 1.722134 2 S pz 268 -1.702531 9 H s
138 1.520788 5 C s 14 -1.422535 1 O s
50 -1.115888 2 S pz 134 -1.041394 5 C s
Vector 65 Occ=0.000000D+00 E= 9.238534D-02
MO Center= -2.3D-01, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.339615 5 C s 51 -5.208967 2 S s
175 -2.744121 6 Cl s 52 -2.149053 2 S px
80 1.972300 3 O s 141 -1.632198 5 C pz
249 -1.625239 8 Cl s 267 -1.349959 9 H s
268 1.292775 9 H s 177 1.175615 6 Cl py
Vector 66 Occ=0.000000D+00 E= 1.004037D-01
MO Center= 4.9D-01, -1.3D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -2.906741 7 Cl s 141 2.691695 5 C pz
138 1.733305 5 C s 175 1.623794 6 Cl s
268 -1.521773 9 H s 139 -1.382275 5 C px
249 1.299194 8 Cl s 53 -1.287923 2 S py
109 -0.946657 4 O s 51 0.930644 2 S s
Vector 67 Occ=0.000000D+00 E= 1.075756D-01
MO Center= 6.6D-01, 2.7D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.914899 5 C s 249 -7.865656 8 Cl s
212 -7.520058 7 Cl s 139 6.929642 5 C px
141 4.063556 5 C pz 51 3.533860 2 S s
215 1.839502 7 Cl pz 213 -1.727667 7 Cl px
250 1.695764 8 Cl px 140 1.667194 5 C py
Vector 68 Occ=0.000000D+00 E= 1.084788D-01
MO Center= 6.9D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.790823 5 C px 249 -6.361310 8 Cl s
51 6.087840 2 S s 141 -5.482553 5 C pz
175 -4.982520 6 Cl s 212 2.730138 7 Cl s
138 2.418760 5 C s 140 2.397310 5 C py
52 2.050838 2 S px 54 1.774409 2 S pz
Vector 69 Occ=0.000000D+00 E= 1.128947D-01
MO Center= 1.3D+00, 3.6D-01, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 17.650919 5 C s 212 -7.379371 7 Cl s
175 -6.702927 6 Cl s 140 3.747748 5 C py
215 2.773667 7 Cl pz 178 -2.110723 6 Cl pz
51 -2.069785 2 S s 177 1.625899 6 Cl py
249 -1.553336 8 Cl s 139 -1.539239 5 C px
Vector 70 Occ=0.000000D+00 E= 1.195273D-01
MO Center= 4.8D-01, -5.9D-03, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.547771 5 C s 212 -9.091713 7 Cl s
249 -5.509648 8 Cl s 141 4.670513 5 C pz
139 3.719267 5 C px 51 2.270741 2 S s
140 2.044064 5 C py 215 1.870847 7 Cl pz
175 -1.642638 6 Cl s 252 -1.642307 8 Cl pz
Vector 71 Occ=0.000000D+00 E= 1.229099D-01
MO Center= 6.8D-01, 8.6D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.186179 5 C pz 212 -2.850491 7 Cl s
175 2.225267 6 Cl s 214 2.122998 7 Cl py
177 -1.681182 6 Cl py 51 -1.360325 2 S s
138 1.277403 5 C s 178 -1.125466 6 Cl pz
140 -1.046670 5 C py 213 -1.039505 7 Cl px
Vector 72 Occ=0.000000D+00 E= 1.285747D-01
MO Center= 1.9D-01, 8.4D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.849189 5 C s 175 -12.984370 6 Cl s
212 -7.170673 7 Cl s 140 6.547749 5 C py
51 3.156518 2 S s 139 -2.825439 5 C px
177 2.798020 6 Cl py 215 2.542525 7 Cl pz
178 -2.324219 6 Cl pz 109 -2.007732 4 O s
Vector 73 Occ=0.000000D+00 E= 1.380688D-01
MO Center= 4.7D-01, -8.8D-02, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.273431 5 C s 249 -13.351299 8 Cl s
212 -7.312441 7 Cl s 139 5.735128 5 C px
175 -5.650226 6 Cl s 250 3.452811 8 Cl px
109 -2.548451 4 O s 140 -2.196784 5 C py
176 -1.794539 6 Cl px 177 1.756343 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.488241D-01
MO Center= 9.8D-01, 2.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.414647 8 Cl s 51 -2.384826 2 S s
233 -2.202149 8 Cl s 175 -2.042961 6 Cl s
250 -1.932835 8 Cl px 251 1.665941 8 Cl py
141 -1.549500 5 C pz 35 -1.258286 2 S s
196 1.177525 7 Cl s 110 -1.100068 4 O px
Vector 75 Occ=0.000000D+00 E= 1.508325D-01
MO Center= -2.5D-01, -1.3D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.751843 5 C s 249 -12.195685 8 Cl s
139 5.189880 5 C px 140 -4.173153 5 C py
51 -3.651666 2 S s 141 -3.468692 5 C pz
250 3.202428 8 Cl px 14 2.327228 1 O s
52 -1.880705 2 S px 178 1.650983 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.740627D-01
MO Center= -4.2D-01, 3.3D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 14.319210 7 Cl s 141 -6.679583 5 C pz
138 -6.343610 5 C s 175 -4.456652 6 Cl s
215 -4.187300 7 Cl pz 249 -3.242783 8 Cl s
140 -3.147708 5 C py 51 -2.483025 2 S s
196 -2.418875 7 Cl s 159 2.227968 6 Cl s
Vector 77 Occ=0.000000D+00 E= 1.828228D-01
MO Center= -1.1D+00, -1.0D+00, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.774848 5 C s 249 -14.756775 8 Cl s
139 6.647208 5 C px 51 -5.256943 2 S s
175 -4.254948 6 Cl s 250 3.665277 8 Cl px
35 -2.558549 2 S s 141 -2.468307 5 C pz
251 -2.041173 8 Cl py 14 1.992509 1 O s
Vector 78 Occ=0.000000D+00 E= 1.930350D-01
MO Center= -7.4D-01, 6.1D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.771016 5 C s 175 -8.581374 6 Cl s
140 5.147846 5 C py 139 4.203269 5 C px
35 -3.877792 2 S s 80 2.965768 3 O s
14 2.839453 1 O s 212 -2.599424 7 Cl s
249 -1.962471 8 Cl s 49 1.818157 2 S py
Vector 79 Occ=0.000000D+00 E= 2.025966D-01
MO Center= -2.2D-01, 7.7D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 44.797351 5 C s 175 -23.424770 6 Cl s
212 -16.577743 7 Cl s 139 -14.975175 5 C px
140 10.811073 5 C py 51 -8.144805 2 S s
109 -7.084663 4 O s 249 6.348449 8 Cl s
178 -4.671377 6 Cl pz 177 4.450035 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.196718D-01
MO Center= -1.3D+00, -7.2D-01, -7.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.454303 5 C s 212 -8.562729 7 Cl s
140 5.777966 5 C py 175 -5.458111 6 Cl s
35 3.099549 2 S s 51 -2.590486 2 S s
215 2.234994 7 Cl pz 52 -1.939207 2 S px
109 -1.719450 4 O s 134 1.629497 5 C s
Vector 81 Occ=0.000000D+00 E= 2.308887D-01
MO Center= -1.4D+00, -9.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.095664 5 C s 212 -14.631689 7 Cl s
175 -11.245272 6 Cl s 140 6.381855 5 C py
139 -5.094680 5 C px 51 -3.905420 2 S s
134 -3.835137 5 C s 141 3.686639 5 C pz
215 3.389692 7 Cl pz 178 -2.345880 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.353293D-01
MO Center= -1.2D+00, -7.7D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 35.405594 5 C s 175 -12.187415 6 Cl s
249 -12.216764 8 Cl s 212 -10.700735 7 Cl s
140 5.570188 5 C py 139 4.811463 5 C px
35 2.820940 2 S s 215 2.680073 7 Cl pz
178 -2.523526 6 Cl pz 109 -2.457391 4 O s
Vector 83 Occ=0.000000D+00 E= 2.440196D-01
MO Center= -1.9D+00, -9.5D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.607877 5 C px 249 -7.522143 8 Cl s
138 -5.362338 5 C s 109 4.583047 4 O s
51 4.272004 2 S s 140 -3.958112 5 C py
80 3.560766 3 O s 212 3.425984 7 Cl s
175 3.207362 6 Cl s 134 -3.147092 5 C s
Vector 84 Occ=0.000000D+00 E= 2.569969D-01
MO Center= -2.0D+00, -1.6D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 22.919373 5 C s 249 -9.094162 8 Cl s
212 -6.640431 7 Cl s 175 -4.692235 6 Cl s
110 -3.943376 4 O px 139 3.940291 5 C px
51 -3.793145 2 S s 48 -3.390268 2 S px
80 -2.508453 3 O s 50 2.392103 2 S pz
Vector 85 Occ=0.000000D+00 E= 2.679057D-01
MO Center= -1.4D+00, -8.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 13.000039 8 Cl s 139 -10.368903 5 C px
51 -7.612191 2 S s 140 5.585795 5 C py
175 -5.549593 6 Cl s 109 4.462981 4 O s
212 -4.169536 7 Cl s 48 -4.069166 2 S px
138 3.336574 5 C s 250 -2.775768 8 Cl px
Vector 86 Occ=0.000000D+00 E= 2.791524D-01
MO Center= -1.0D+00, -3.7D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.995931 8 Cl s 212 5.830232 7 Cl s
139 4.556540 5 C px 80 4.343024 3 O s
140 -4.236924 5 C py 141 -4.035632 5 C pz
134 2.854053 5 C s 49 2.820887 2 S py
109 -2.428768 4 O s 83 -2.170929 3 O pz
Vector 87 Occ=0.000000D+00 E= 2.868603D-01
MO Center= -1.3D+00, -1.0D+00, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.114953 5 C s 51 -13.253734 2 S s
249 -10.875027 8 Cl s 175 -8.142157 6 Cl s
141 -5.018761 5 C pz 80 4.830645 3 O s
53 3.697769 2 S py 250 3.327267 8 Cl px
14 2.888416 1 O s 109 -2.540150 4 O s
Vector 88 Occ=0.000000D+00 E= 2.932417D-01
MO Center= -5.8D-01, -9.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.575400 5 C s 212 -8.499230 7 Cl s
249 -6.950703 8 Cl s 51 -6.895187 2 S s
141 6.618951 5 C pz 14 5.669787 1 O s
140 -4.269880 5 C py 175 3.667402 6 Cl s
50 2.826349 2 S pz 110 -2.646712 4 O px
Vector 89 Occ=0.000000D+00 E= 3.037965D-01
MO Center= -5.8D-01, -1.0D-01, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.555354 5 C s 175 -5.841692 6 Cl s
212 -3.220340 7 Cl s 109 -3.072594 4 O s
50 2.997355 2 S pz 80 -2.789631 3 O s
51 2.627883 2 S s 49 -2.585437 2 S py
110 -1.908717 4 O px 177 1.586490 6 Cl py
Vector 90 Occ=0.000000D+00 E= 3.102953D-01
MO Center= -1.4D+00, -8.6D-01, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.120920 5 C s 249 -8.477320 8 Cl s
212 -5.968583 7 Cl s 175 -5.502825 6 Cl s
109 -4.599939 4 O s 267 2.932239 9 H s
250 2.189027 8 Cl px 14 -2.054427 1 O s
82 1.715889 3 O py 80 -1.564977 3 O s
Vector 91 Occ=0.000000D+00 E= 3.247387D-01
MO Center= -7.3D-02, -7.9D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 31.638867 5 C s 175 -14.833974 6 Cl s
212 -9.475526 7 Cl s 80 -6.122623 3 O s
140 4.785328 5 C py 139 -4.445410 5 C px
267 3.932100 9 H s 141 -3.540716 5 C pz
215 3.396888 7 Cl pz 14 -3.252388 1 O s
Vector 92 Occ=0.000000D+00 E= 3.368678D-01
MO Center= -3.4D-01, -9.4D-02, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.569177 5 C s 14 7.990721 1 O s
249 -7.347410 8 Cl s 139 5.340372 5 C px
140 -3.628825 5 C py 109 -3.430780 4 O s
51 -2.668190 2 S s 48 2.072874 2 S px
49 1.968471 2 S py 50 1.971932 2 S pz
Vector 93 Occ=0.000000D+00 E= 3.387499D-01
MO Center= -1.7D-01, -1.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.861583 3 O s 138 -6.798948 5 C s
51 -5.414118 2 S s 14 -4.310245 1 O s
175 3.756835 6 Cl s 50 -3.518517 2 S pz
140 -3.479115 5 C py 134 3.190366 5 C s
212 3.106987 7 Cl s 83 -2.523007 3 O pz
Vector 94 Occ=0.000000D+00 E= 3.512138D-01
MO Center= -3.2D-02, 5.2D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.775096 5 C s 175 -8.755246 6 Cl s
14 -4.669206 1 O s 50 -3.952576 2 S pz
267 3.126318 9 H s 139 -2.841644 5 C px
178 -2.699630 6 Cl pz 80 -2.665166 3 O s
159 2.662188 6 Cl s 48 -2.514086 2 S px
Vector 95 Occ=0.000000D+00 E= 3.596446D-01
MO Center= -2.3D-02, 3.9D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.557521 5 C s 212 -16.344321 7 Cl s
175 -12.540456 6 Cl s 139 -9.746118 5 C px
109 -8.586555 4 O s 140 8.013359 5 C py
141 5.358326 5 C pz 249 4.721908 8 Cl s
14 -4.555984 1 O s 134 -4.080521 5 C s
Vector 96 Occ=0.000000D+00 E= 3.770962D-01
MO Center= 4.1D-01, -5.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.469197 5 C s 51 -6.190345 2 S s
80 5.688184 3 O s 249 -4.203122 8 Cl s
109 -3.380553 4 O s 175 -2.656933 6 Cl s
233 2.560566 8 Cl s 134 2.459644 5 C s
135 -2.226224 5 C px 111 -2.048492 4 O py
Vector 97 Occ=0.000000D+00 E= 3.849599D-01
MO Center= -6.5D-01, 2.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.822138 5 C s 134 7.368591 5 C s
212 -6.423386 7 Cl s 249 -4.569867 8 Cl s
141 3.696088 5 C pz 80 -2.884913 3 O s
267 2.563042 9 H s 109 -2.340838 4 O s
51 -2.227109 2 S s 130 -2.122492 5 C s
Vector 98 Occ=0.000000D+00 E= 3.947031D-01
MO Center= 2.1D-01, 9.6D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.474448 5 C s 175 -14.245662 6 Cl s
134 10.015966 5 C s 109 -9.634583 4 O s
212 -8.343393 7 Cl s 139 -6.738656 5 C px
140 4.981222 5 C py 196 -3.838447 7 Cl s
233 -2.732391 8 Cl s 51 -2.715361 2 S s
Vector 99 Occ=0.000000D+00 E= 4.018956D-01
MO Center= -2.5D-01, 2.7D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.924728 5 C s 212 -11.820422 7 Cl s
175 -9.242419 6 Cl s 139 -6.205568 5 C px
14 -5.880710 1 O s 109 -5.893249 4 O s
134 4.344560 5 C s 141 4.074029 5 C pz
140 3.497746 5 C py 50 -3.231063 2 S pz
Vector 100 Occ=0.000000D+00 E= 4.076441D-01
MO Center= 1.5D-01, 3.8D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.356649 5 C s 212 -4.675754 7 Cl s
175 -4.277384 6 Cl s 139 -3.248710 5 C px
80 -2.070982 3 O s 109 -1.824093 4 O s
211 1.792329 7 Cl pz 14 1.625461 1 O s
134 -1.521762 5 C s 140 1.479685 5 C py
Vector 101 Occ=0.000000D+00 E= 4.236932D-01
MO Center= 1.7D+00, -2.4D-02, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.707576 7 Cl s 249 -1.678467 8 Cl s
134 1.654764 5 C s 248 -1.534215 8 Cl pz
80 1.486629 3 O s 139 1.447657 5 C px
109 -1.378354 4 O s 233 -1.354711 8 Cl s
137 1.256353 5 C pz 209 -1.058535 7 Cl px
Vector 102 Occ=0.000000D+00 E= 4.272745D-01
MO Center= 1.7D+00, 1.3D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.062740 5 C s 249 -3.327489 8 Cl s
14 2.382254 1 O s 159 -2.239535 6 Cl s
139 1.955057 5 C px 247 -1.534425 8 Cl py
51 -1.443617 2 S s 109 -1.236901 4 O s
136 1.215832 5 C py 105 1.189595 4 O s
Vector 103 Occ=0.000000D+00 E= 4.346978D-01
MO Center= 1.0D+00, 5.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.335653 5 C s 249 -3.130632 8 Cl s
138 3.016781 5 C s 139 2.138803 5 C px
267 1.132801 9 H s 172 -1.121634 6 Cl px
130 -1.021926 5 C s 212 -0.943066 7 Cl s
210 -0.864233 7 Cl py 211 0.868280 7 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.363137D-01
MO Center= 1.1D+00, 3.9D-01, 2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -2.423807 8 Cl s 134 2.306161 5 C s
139 2.234760 5 C px 80 -1.233485 3 O s
209 -1.186884 7 Cl px 51 1.166124 2 S s
252 -1.114509 8 Cl pz 213 0.955067 7 Cl px
35 -0.949557 2 S s 267 0.924050 9 H s
Vector 105 Occ=0.000000D+00 E= 4.381787D-01
MO Center= 6.1D-01, 5.2D-01, -5.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.479775 8 Cl s 110 1.760688 4 O px
51 1.636604 2 S s 134 -1.592077 5 C s
246 -1.354804 8 Cl px 136 1.268662 5 C py
35 1.252742 2 S s 135 -1.252500 5 C px
196 -1.200313 7 Cl s 138 -1.172560 5 C s
Vector 106 Occ=0.000000D+00 E= 4.439159D-01
MO Center= 6.4D-01, 9.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 4.060305 8 Cl s 139 -2.981689 5 C px
134 -2.841434 5 C s 35 1.768686 2 S s
212 -1.747379 7 Cl s 14 -1.637161 1 O s
80 -1.553222 3 O s 49 -1.470579 2 S py
138 -1.188047 5 C s 210 1.165624 7 Cl py
Vector 107 Occ=0.000000D+00 E= 4.563018D-01
MO Center= 3.6D-01, 4.3D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 9.033763 8 Cl s 139 -6.531391 5 C px
138 -6.309180 5 C s 14 -5.484210 1 O s
35 4.230203 2 S s 134 -3.701864 5 C s
80 -3.458487 3 O s 49 -3.125176 2 S py
48 -2.191475 2 S px 109 2.033704 4 O s
Vector 108 Occ=0.000000D+00 E= 4.697379D-01
MO Center= 5.4D-01, 2.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.353259 8 Cl s 138 -5.309760 5 C s
139 -4.828735 5 C px 80 -4.250002 3 O s
267 2.698889 9 H s 134 -2.540076 5 C s
109 2.021432 4 O s 196 1.864896 7 Cl s
111 1.631329 4 O py 49 -1.442636 2 S py
Vector 109 Occ=0.000000D+00 E= 4.783938D-01
MO Center= 1.1D+00, 5.6D-01, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.013210 6 Cl s 138 5.489228 5 C s
212 -4.203486 7 Cl s 140 3.542193 5 C py
35 -3.362090 2 S s 80 2.962723 3 O s
249 2.831891 8 Cl s 233 -2.164114 8 Cl s
267 -1.879119 9 H s 51 1.786603 2 S s
Vector 110 Occ=0.000000D+00 E= 4.866580D-01
MO Center= 6.7D-01, 2.6D-02, 8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.493502 5 C s 80 -5.362721 3 O s
212 -5.249535 7 Cl s 109 2.666497 4 O s
50 2.594556 2 S pz 267 2.509909 9 H s
134 -2.409137 5 C s 14 2.320008 1 O s
139 2.189143 5 C px 233 -1.881127 8 Cl s
Vector 111 Occ=0.000000D+00 E= 4.911106D-01
MO Center= 1.8D-01, 2.4D-01, 8.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.761432 5 C s 175 -9.129350 6 Cl s
212 -8.166364 7 Cl s 140 6.860894 5 C py
249 6.099690 8 Cl s 14 -5.524199 1 O s
139 -5.460752 5 C px 80 -3.605935 3 O s
134 -2.992223 5 C s 196 -2.927263 7 Cl s
Vector 112 Occ=0.000000D+00 E= 4.964683D-01
MO Center= 4.8D-01, -2.4D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 3.603004 6 Cl s 14 2.731985 1 O s
35 2.683854 2 S s 50 2.513113 2 S pz
109 -2.319505 4 O s 267 -2.159910 9 H s
80 -2.069624 3 O s 82 -1.437261 3 O py
110 1.429134 4 O px 212 -1.369103 7 Cl s
Vector 113 Occ=0.000000D+00 E= 5.190319D-01
MO Center= -6.6D-01, -2.8D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.468035 5 C s 51 -10.598036 2 S s
212 -9.991361 7 Cl s 139 -7.202452 5 C px
175 -6.587564 6 Cl s 35 -5.997383 2 S s
159 -5.265171 6 Cl s 140 4.583447 5 C py
267 3.818129 9 H s 196 -3.061431 7 Cl s
center of mass
--------------
x = -0.06942074 y = 0.01086533 z = -0.07244362
moments of inertia (a.u.)
------------------
1385.304832491716 -439.798785678430 30.280354705175
-439.798785678430 2575.284540705707 55.108002768770
30.280354705175 55.108002768770 2531.712912745997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.446680 5.869700 5.869700 -12.186080
1 0 1 0 -0.346234 1.202808 1.202808 -2.751851
1 0 0 1 0.513351 3.318369 3.318369 -6.123388
2 2 0 0 -53.609401 -490.976933 -490.976933 928.344466
2 1 1 0 0.559757 -113.833142 -113.833142 228.226041
2 1 0 1 -2.724733 7.575378 7.575378 -17.875489
2 0 2 0 -51.096492 -194.711574 -194.711574 338.326656
2 0 1 1 -2.736262 14.215523 14.215523 -31.167309
2 0 0 2 -56.496170 -204.393460 -204.393460 352.290750
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_10446/dft-b3lyp-H1S1C1O3Cl3-10446.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 563.3 date: Sat Nov 22 12:02:19 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 352.7
Time prior to 1st pass: 352.7
Total DFT energy = -2043.316283098011
One electron energy = -4377.647122665420
Coulomb energy = 1693.476624331489
Exchange-Corr. energy = -142.018891589672
Nuclear repulsion energy = 782.873106825591
Numeric. integr. density = 97.999999298218
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.703440 -2.088961 -2.244899 0.001388 0.001132 0.001846
2 S -3.622831 -0.752181 -0.129264 0.000000 0.000000 0.000000
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 571.8 date: Sat Nov 22 12:02:28 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 360.3
Time prior to 1st pass: 360.3
Total DFT energy = -2043.316283107060
One electron energy = -4377.026944068405
Coulomb energy = 1693.159156657441
Exchange-Corr. energy = -142.015103880400
Nuclear repulsion energy = 782.566608184303
Numeric. integr. density = 97.999999490369
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.723440 -2.088961 -2.244899 -0.001389 -0.001134 -0.001844
2 S -3.622831 -0.752181 -0.129264 0.000000 0.000000 0.000000
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 580.5 date: Sat Nov 22 12:02:36 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 368.0
Time prior to 1st pass: 368.0
Total DFT energy = -2043.316281137030
One electron energy = -4377.564334656180
Coulomb energy = 1693.435118102468
Exchange-Corr. energy = -142.019219791461
Nuclear repulsion energy = 782.832155208143
Numeric. integr. density = 97.999999060175
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.078961 -2.244899 0.001143 0.001762 0.002153
2 S -3.622831 -0.752181 -0.129264 0.000000 0.000000 0.000000
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 589.0 date: Sat Nov 22 12:02:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 375.6
Time prior to 1st pass: 375.6
Total DFT energy = -2043.316281256749
One electron energy = -4377.109540470585
Coulomb energy = 1693.200584468333
Exchange-Corr. energy = -142.014785068060
Nuclear repulsion energy = 782.607459813563
Numeric. integr. density = 97.999999730732
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.098961 -2.244899 -0.001123 -0.001772 -0.002134
2 S -3.622831 -0.752181 -0.129264 0.000000 0.000000 0.000000
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 597.9 date: Sat Nov 22 12:02:54 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 383.3
Time prior to 1st pass: 383.3
Total DFT energy = -2043.316269363814
One electron energy = -4377.721466099425
Coulomb energy = 1693.515105091214
Exchange-Corr. energy = -142.020710249050
Nuclear repulsion energy = 782.910801893448
Numeric. integr. density = 97.999999006295
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.234899 0.001874 0.002172 0.004126
2 S -3.622831 -0.752181 -0.129264 0.000000 0.000000 0.000000
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 609.0 date: Sat Nov 22 12:03:05 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 391.1
Time prior to 1st pass: 391.1
Total DFT energy = -2043.316269832997
One electron energy = -4376.954092279722
Coulomb energy = 1693.121469271433
Exchange-Corr. energy = -142.013321699848
Nuclear repulsion energy = 782.529674875140
Numeric. integr. density = 97.999999793164
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.254899 -0.001814 -0.002117 -0.004051
2 S -3.622831 -0.752181 -0.129264 0.000000 0.000000 0.000000
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 617.6 date: Sat Nov 22 12:03:13 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 398.9
Time prior to 1st pass: 398.9
Total DFT energy = -2043.316278500495
One electron energy = -4377.718246876973
Coulomb energy = 1693.500085485540
Exchange-Corr. energy = -142.016699073110
Nuclear repulsion energy = 782.918581964048
Numeric. integr. density = 97.999999606326
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.001250 -0.001136 -0.001621
2 S -3.612831 -0.752181 -0.129264 0.002292 0.000992 0.001423
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 627.6 date: Sat Nov 22 12:03:23 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 407.6
Time prior to 1st pass: 407.6
Total DFT energy = -2043.316278794173
One electron energy = -4376.956580245740
Coulomb energy = 1693.136055855768
Exchange-Corr. energy = -142.017308400345
Nuclear repulsion energy = 782.521553996144
Numeric. integr. density = 97.999999181602
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.001246 0.001135 0.001626
2 S -3.632831 -0.752181 -0.129264 -0.002255 -0.001003 -0.001456
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 637.6 date: Sat Nov 22 12:03:33 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 416.3
Time prior to 1st pass: 416.3
Total DFT energy = -2043.316266075527
One electron energy = -4377.099366644878
Coulomb energy = 1693.196263354189
Exchange-Corr. energy = -142.013150115373
Nuclear repulsion energy = 782.599987330535
Numeric. integr. density = 97.999999778161
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000948 -0.002301 -0.001963
2 S -3.622831 -0.742181 -0.129264 0.000997 0.004768 0.001280
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 647.5 date: Sat Nov 22 12:03:43 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 424.9
Time prior to 1st pass: 424.9
Total DFT energy = -2043.316266186292
One electron energy = -4377.573909916024
Coulomb energy = 1693.439182722349
Exchange-Corr. energy = -142.020852556219
Nuclear repulsion energy = 782.839313563602
Numeric. integr. density = 97.999999007731
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000969 0.002300 0.001987
2 S -3.622831 -0.762181 -0.129264 -0.001010 -0.004803 -0.001303
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 657.4 date: Sat Nov 22 12:03:53 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 433.5
Time prior to 1st pass: 433.5
Total DFT energy = -2043.316262840567
One electron energy = -4377.291054572719
Coulomb energy = 1693.292249936318
Exchange-Corr. energy = -142.015569827135
Nuclear repulsion energy = 782.698111622970
Numeric. integr. density = 97.999999670726
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.001578 -0.002244 -0.003765
2 S -3.622831 -0.752181 -0.119264 0.001410 0.001239 0.005415
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 667.3 date: Sat Nov 22 12:04:03 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 442.1
Time prior to 1st pass: 442.1
Total DFT energy = -2043.316262728167
One electron energy = -4377.384264784396
Coulomb energy = 1693.344219191740
Exchange-Corr. energy = -142.018475462417
Nuclear repulsion energy = 782.742258326906
Numeric. integr. density = 97.999999126315
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.001637 0.002302 0.003831
2 S -3.622831 -0.752181 -0.139264 -0.001470 -0.001340 -0.005467
3 O -4.040388 -2.430830 2.396436 0.000000 0.000000 0.000000
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 677.2 date: Sat Nov 22 12:04:13 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 450.8
Time prior to 1st pass: 450.8
Total DFT energy = -2043.316287515354
One electron energy = -4377.527729060177
Coulomb energy = 1693.415084224776
Exchange-Corr. energy = -142.017391565778
Nuclear repulsion energy = 782.813748885825
Numeric. integr. density = 97.999999467743
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000110 0.000047 -0.000116
2 S -3.622831 -0.752181 -0.129264 -0.000396 -0.000050 0.000116
3 O -4.030388 -2.430830 2.396436 0.000493 0.000150 -0.000250
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 687.4 date: Sat Nov 22 12:04:23 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 459.7
Time prior to 1st pass: 459.7
Total DFT energy = -2043.316287541691
One electron energy = -4377.145821287800
Coulomb energy = 1693.220404309903
Exchange-Corr. energy = -142.016579646144
Nuclear repulsion energy = 782.625709082350
Numeric. integr. density = 97.999999301007
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000109 -0.000061 0.000099
2 S -3.622831 -0.752181 -0.129264 0.000404 0.000050 -0.000125
3 O -4.050388 -2.430830 2.396436 -0.000497 -0.000123 0.000254
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 697.7 date: Sat Nov 22 12:04:33 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 468.4
Time prior to 1st pass: 468.4
Total DFT energy = -2043.316262544702
One electron energy = -4377.536698302388
Coulomb energy = 1693.421466892223
Exchange-Corr. energy = -142.015970810030
Nuclear repulsion energy = 782.814939675493
Numeric. integr. density = 97.999998766011
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000022 0.000321 -0.000134
2 S -3.622831 -0.752181 -0.129264 -0.000164 -0.001517 0.000978
3 O -4.040388 -2.420830 2.396436 0.000139 0.005500 0.000387
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 708.4 date: Sat Nov 22 12:04:44 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 477.4
Time prior to 1st pass: 477.4
Total DFT energy = -2043.316260104131
One electron energy = -4377.139136443817
Coulomb energy = 1693.215723777992
Exchange-Corr. energy = -142.017906212863
Nuclear repulsion energy = 782.625058774557
Numeric. integr. density = 97.999999978516
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000014 -0.000343 0.000116
2 S -3.622831 -0.752181 -0.129264 0.000179 0.001503 -0.000926
3 O -4.040388 -2.440830 2.396436 -0.000136 -0.005612 -0.000482
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 716.5 date: Sat Nov 22 12:04:52 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 484.2
Time prior to 1st pass: 484.2
Total DFT energy = -2043.316278377771
One electron energy = -4376.977806030384
Coulomb energy = 1693.136063432082
Exchange-Corr. energy = -142.014177055014
Nuclear repulsion energy = 782.539641275545
Numeric. integr. density = 97.999999303573
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000025 0.000188 -0.000368
2 S -3.622831 -0.752181 -0.129264 0.000051 0.000251 -0.001316
3 O -4.040388 -2.430830 2.406436 -0.000252 0.000444 0.002323
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 726.7 date: Sat Nov 22 12:05:02 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 493.0
Time prior to 1st pass: 493.0
Total DFT energy = -2043.316278231216
One electron energy = -4377.697564954727
Coulomb energy = 1693.500413227906
Exchange-Corr. energy = -142.019835629790
Nuclear repulsion energy = 782.900709125394
Numeric. integr. density = 97.999999473545
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000027 -0.000205 0.000359
2 S -3.622831 -0.752181 -0.129264 -0.000050 -0.000274 0.001346
3 O -4.040388 -2.430830 2.386436 0.000255 -0.000403 -0.002358
4 O -0.318855 -1.525081 -0.474398 0.000000 0.000000 0.000000
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 737.9 date: Sat Nov 22 12:05:14 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 501.9
Time prior to 1st pass: 501.9
Total DFT energy = -2043.316276267026
One electron energy = -4377.309771199888
Coulomb energy = 1693.305927293492
Exchange-Corr. energy = -142.017279320943
Nuclear repulsion energy = 782.704846960313
Numeric. integr. density = 97.999998852578
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000202 -0.000072 -0.000121
2 S -3.622831 -0.752181 -0.129264 -0.000283 0.000240 0.000007
3 O -4.040388 -2.430830 2.396436 -0.000143 -0.000096 0.000188
4 O -0.308855 -1.525081 -0.474398 0.002594 0.001065 0.000090
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 746.5 date: Sat Nov 22 12:05:22 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 509.1
Time prior to 1st pass: 509.1
Total DFT energy = -2043.316276277397
One electron energy = -4377.366721791383
Coulomb energy = 1693.331206316351
Exchange-Corr. energy = -142.016765778920
Nuclear repulsion energy = 782.736004976554
Numeric. integr. density = 97.999999952949
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000208 0.000061 0.000109
2 S -3.622831 -0.752181 -0.129264 0.000303 -0.000242 -0.000022
3 O -4.040388 -2.430830 2.396436 0.000142 0.000097 -0.000195
4 O -0.328855 -1.525081 -0.474398 -0.002592 -0.001037 -0.000071
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 755.1 date: Sat Nov 22 12:05:31 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 516.2
Time prior to 1st pass: 516.2
Total DFT energy = -2043.316275977917
One electron energy = -4377.645485306154
Coulomb energy = 1693.470871182046
Exchange-Corr. energy = -142.019654980683
Nuclear repulsion energy = 782.877993126873
Numeric. integr. density = 97.999998928984
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000296 0.000104 -0.000097
2 S -3.622831 -0.752181 -0.129264 0.000692 -0.000718 -0.000107
3 O -4.040388 -2.430830 2.396436 -0.000206 0.000082 0.000126
4 O -0.318855 -1.515081 -0.474398 0.001056 0.002813 0.000375
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 765.8 date: Sat Nov 22 12:05:42 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 525.3
Time prior to 1st pass: 525.3
Total DFT energy = -2043.316276053797
One electron energy = -4377.028642625773
Coulomb energy = 1693.164939227694
Exchange-Corr. energy = -142.014359284458
Nuclear repulsion energy = 782.561786628740
Numeric. integr. density = 97.999999864224
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000297 -0.000119 0.000080
2 S -3.622831 -0.752181 -0.129264 -0.000682 0.000725 0.000099
3 O -4.040388 -2.430830 2.396436 0.000205 -0.000082 -0.000133
4 O -0.318855 -1.535081 -0.474398 -0.001020 -0.002786 -0.000355
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 776.4 date: Sat Nov 22 12:05:52 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 534.3
Time prior to 1st pass: 534.3
Total DFT energy = -2043.316284087587
One electron energy = -4377.414881909087
Coulomb energy = 1693.355128793645
Exchange-Corr. energy = -142.017195971483
Nuclear repulsion energy = 782.760664999338
Numeric. integr. density = 97.999999230840
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000184 0.000022 0.000018
2 S -3.622831 -0.752181 -0.129264 0.000125 -0.000096 -0.000278
3 O -4.040388 -2.430830 2.396436 0.000146 -0.000005 -0.000006
4 O -0.318855 -1.525081 -0.464398 0.000078 0.000366 0.000903
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 785.0 date: Sat Nov 22 12:06:01 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 541.5
Time prior to 1st pass: 541.5
Total DFT energy = -2043.316284371600
One electron energy = -4377.259149978652
Coulomb energy = 1693.281188540664
Exchange-Corr. energy = -142.016833056087
Nuclear repulsion energy = 782.678510122474
Numeric. integr. density = 97.999999552065
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000187 -0.000035 -0.000034
2 S -3.622831 -0.752181 -0.129264 -0.000125 0.000101 0.000272
3 O -4.040388 -2.430830 2.396436 -0.000149 0.000007 0.000002
4 O -0.318855 -1.525081 -0.484398 -0.000083 -0.000383 -0.000897
5 C 1.397142 0.319014 -0.176091 0.000000 0.000000 0.000000
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 793.6 date: Sat Nov 22 12:06:09 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 548.5
Time prior to 1st pass: 548.5
Total DFT energy = -2043.316273479230
One electron energy = -4377.269574070080
Coulomb energy = 1693.287907457966
Exchange-Corr. energy = -142.016213948747
Nuclear repulsion energy = 782.681607081631
Numeric. integr. density = 97.999999776827
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000015 0.000069 0.000038
2 S -3.622831 -0.752181 -0.129264 -0.000524 -0.000219 -0.000025
3 O -4.040388 -2.430830 2.396436 0.000039 0.000064 -0.000050
4 O -0.318855 -1.525081 -0.474398 -0.001363 -0.000820 -0.000096
5 C 1.407142 0.319014 -0.176091 0.003298 0.000529 0.000013
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 804.5 date: Sat Nov 22 12:06:20 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 557.7
Time prior to 1st pass: 557.7
Total DFT energy = -2043.316273566538
One electron energy = -4377.405185417014
Coulomb energy = 1693.348216153140
Exchange-Corr. energy = -142.017804253176
Nuclear repulsion energy = 782.758499950511
Numeric. integr. density = 97.999999014268
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000013 -0.000083 -0.000054
2 S -3.622831 -0.752181 -0.129264 0.000539 0.000224 0.000017
3 O -4.040388 -2.430830 2.396436 -0.000039 -0.000062 0.000043
4 O -0.318855 -1.525081 -0.474398 0.001382 0.000851 0.000115
5 C 1.387142 0.319014 -0.176091 -0.003288 -0.000574 -0.000055
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 815.5 date: Sat Nov 22 12:06:31 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 567.1
Time prior to 1st pass: 567.1
Total DFT energy = -2043.316275899932
One electron energy = -4377.326218436518
Coulomb energy = 1693.314586130067
Exchange-Corr. energy = -142.016071082836
Nuclear repulsion energy = 782.711427489355
Numeric. integr. density = 97.999999725834
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000140 0.000057 0.000119
2 S -3.622831 -0.752181 -0.129264 -0.000506 0.000103 0.000004
3 O -4.040388 -2.430830 2.396436 0.000081 0.000041 -0.000102
4 O -0.318855 -1.525081 -0.474398 -0.000602 -0.001787 -0.000201
5 C 1.397142 0.329014 -0.176091 0.000541 0.002807 0.000108
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 826.5 date: Sat Nov 22 12:06:42 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 576.5
Time prior to 1st pass: 576.5
Total DFT energy = -2043.316275943664
One electron energy = -4377.348215044733
Coulomb energy = 1693.321383586192
Exchange-Corr. energy = -142.017949797605
Nuclear repulsion energy = 782.728505312482
Numeric. integr. density = 97.999999065094
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000138 -0.000072 -0.000136
2 S -3.622831 -0.752181 -0.129264 0.000515 -0.000100 -0.000011
3 O -4.040388 -2.430830 2.396436 -0.000082 -0.000040 0.000096
4 O -0.318855 -1.525081 -0.474398 0.000631 0.001813 0.000221
5 C 1.397142 0.309014 -0.176091 -0.000563 -0.002816 -0.000155
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 838.9 date: Sat Nov 22 12:06:55 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 585.8
Time prior to 1st pass: 585.8
Total DFT energy = -2043.316278923308
One electron energy = -4377.345808814966
Coulomb energy = 1693.324642415611
Exchange-Corr. energy = -142.017190313405
Nuclear repulsion energy = 782.722077789452
Numeric. integr. density = 97.999999352951
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000021 -0.000001 -0.000013
2 S -3.622831 -0.752181 -0.129264 -0.000119 0.000013 0.000037
3 O -4.040388 -2.430830 2.396436 0.000054 0.000039 -0.000067
4 O -0.318855 -1.525081 -0.474398 -0.000084 -0.000270 -0.000577
5 C 1.397142 0.319014 -0.166091 0.000098 0.000237 0.002114
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 847.7 date: Sat Nov 22 12:07:03 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 593.0
Time prior to 1st pass: 593.0
Total DFT energy = -2043.316278787851
One electron energy = -4377.328653438633
Coulomb energy = 1693.311526225526
Exchange-Corr. energy = -142.016840760467
Nuclear repulsion energy = 782.717689185724
Numeric. integr. density = 97.999999409665
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000021 -0.000013 -0.000004
2 S -3.622831 -0.752181 -0.129264 0.000123 -0.000009 -0.000048
3 O -4.040388 -2.430830 2.396436 -0.000055 -0.000038 0.000063
4 O -0.318855 -1.525081 -0.474398 0.000075 0.000255 0.000585
5 C 1.397142 0.319014 -0.186091 -0.000082 -0.000198 -0.002114
6 Cl 0.905540 2.916924 -2.393087 0.000000 0.000000 0.000000
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 856.6 date: Sat Nov 22 12:07:12 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 600.5
Time prior to 1st pass: 600.5
Total DFT energy = -2043.316288004434
One electron energy = -4377.306756821701
Coulomb energy = 1693.301542344162
Exchange-Corr. energy = -142.017194760665
Nuclear repulsion energy = 782.706121233771
Numeric. integr. density = 97.999999439254
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000004 -0.000015 -0.000007
2 S -3.622831 -0.752181 -0.129264 0.000016 0.000014 -0.000004
3 O -4.040388 -2.430830 2.396436 -0.000003 -0.000021 -0.000000
4 O -0.318855 -1.525081 -0.474398 0.000076 -0.000136 0.000116
5 C 1.397142 0.319014 -0.176091 -0.000384 0.000015 -0.000093
6 Cl 0.915540 2.916924 -2.393087 0.000384 -0.000119 0.000113
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 865.7 date: Sat Nov 22 12:07:22 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 607.8
Time prior to 1st pass: 607.8
Total DFT energy = -2043.316287921522
One electron energy = -4377.367514861718
Coulomb energy = 1693.334593387800
Exchange-Corr. energy = -142.016812965820
Nuclear repulsion energy = 782.733446518217
Numeric. integr. density = 97.999999349152
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000004 0.000001 -0.000010
2 S -3.622831 -0.752181 -0.129264 -0.000010 -0.000011 -0.000006
3 O -4.040388 -2.430830 2.396436 0.000002 0.000023 -0.000004
4 O -0.318855 -1.525081 -0.474398 -0.000083 0.000127 -0.000104
5 C 1.397142 0.319014 -0.176091 0.000403 -0.000004 0.000064
6 Cl 0.895540 2.916924 -2.393087 -0.000378 0.000101 -0.000103
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 874.8 date: Sat Nov 22 12:07:31 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 615.2
Time prior to 1st pass: 615.2
Total DFT energy = -2043.316283488354
One electron energy = -4376.806381793460
Coulomb energy = 1693.055209213165
Exchange-Corr. energy = -142.015359532164
Nuclear repulsion energy = 782.450248624105
Numeric. integr. density = 97.999999163945
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000016 -0.000008 -0.000023
2 S -3.622831 -0.752181 -0.129264 0.000074 -0.000041 0.000010
3 O -4.040388 -2.430830 2.396436 -0.000018 0.000002 0.000008
4 O -0.318855 -1.525081 -0.474398 -0.000245 -0.000461 0.000212
5 C 1.397142 0.319014 -0.176091 0.000094 -0.000404 0.000170
6 Cl 0.905540 2.926924 -2.393087 -0.000102 0.001041 -0.000585
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 883.6 date: Sat Nov 22 12:07:39 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 622.5
Time prior to 1st pass: 622.5
Total DFT energy = -2043.316283951696
One electron energy = -4377.868946831761
Coulomb energy = 1693.581346872710
Exchange-Corr. energy = -142.018658481316
Nuclear repulsion energy = 782.989974488671
Numeric. integr. density = 97.999999563205
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000017 -0.000005 0.000007
2 S -3.622831 -0.752181 -0.129264 -0.000069 0.000044 -0.000020
3 O -4.040388 -2.430830 2.396436 0.000017 -0.000001 -0.000013
4 O -0.318855 -1.525081 -0.474398 0.000239 0.000456 -0.000201
5 C 1.397142 0.319014 -0.176091 -0.000080 0.000430 -0.000210
6 Cl 0.905540 2.906924 -2.393087 0.000111 -0.001076 0.000610
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 892.6 date: Sat Nov 22 12:07:48 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 629.9
Time prior to 1st pass: 629.9
Total DFT energy = -2043.316284734200
One electron energy = -4377.788263048378
Coulomb energy = 1693.539491294161
Exchange-Corr. energy = -142.018300767627
Nuclear repulsion energy = 782.950787787644
Numeric. integr. density = 97.999999574884
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000012 -0.000008 0.000008
2 S -3.622831 -0.752181 -0.129264 -0.000015 0.000029 -0.000025
3 O -4.040388 -2.430830 2.396436 0.000005 -0.000003 -0.000007
4 O -0.318855 -1.525081 -0.474398 0.000118 0.000204 0.000037
5 C 1.397142 0.319014 -0.176091 -0.000083 0.000136 -0.000536
6 Cl 0.905540 2.916924 -2.383087 0.000102 -0.000592 0.000870
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 901.6 date: Sat Nov 22 12:07:57 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 637.2
Time prior to 1st pass: 637.2
Total DFT energy = -2043.316284568280
One electron energy = -4376.886583378900
Coulomb energy = 1693.096782324123
Exchange-Corr. energy = -142.015711669911
Nuclear repulsion energy = 782.489228156408
Numeric. integr. density = 97.999999200678
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000012 -0.000006 -0.000025
2 S -3.622831 -0.752181 -0.129264 0.000021 -0.000027 0.000016
3 O -4.040388 -2.430830 2.396436 -0.000006 0.000005 0.000002
4 O -0.318855 -1.525081 -0.474398 -0.000124 -0.000211 -0.000024
5 C 1.397142 0.319014 -0.176091 0.000096 -0.000115 0.000500
6 Cl 0.905540 2.916924 -2.403087 -0.000093 0.000563 -0.000849
7 Cl 1.353002 1.658097 3.000270 0.000000 0.000000 0.000000
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 920.3 date: Sat Nov 22 12:08:16 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 644.5
Time prior to 1st pass: 644.5
Total DFT energy = -2043.316288208341
One electron energy = -4377.211865718589
Coulomb energy = 1693.255254591260
Exchange-Corr. energy = -142.016956181138
Nuclear repulsion energy = 782.657279100126
Numeric. integr. density = 97.999999481883
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000005 -0.000017 -0.000014
2 S -3.622831 -0.752181 -0.129264 0.000019 0.000011 -0.000023
3 O -4.040388 -2.430830 2.396436 -0.000005 -0.000016 0.000006
4 O -0.318855 -1.525081 -0.474398 0.000017 -0.000128 -0.000180
5 C 1.397142 0.319014 -0.176091 -0.000345 -0.000016 0.000026
6 Cl 0.905540 2.916924 -2.393087 0.000056 0.000006 -0.000042
7 Cl 1.363002 1.658097 3.000270 0.000352 0.000018 0.000007
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 929.4 date: Sat Nov 22 12:08:25 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 651.9
Time prior to 1st pass: 651.9
Total DFT energy = -2043.316288165766
One electron energy = -4377.462492939955
Coulomb energy = 1693.380962621552
Exchange-Corr. energy = -142.017052811139
Nuclear repulsion energy = 782.782294963776
Numeric. integr. density = 97.999999293682
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000005 0.000005 -0.000002
2 S -3.622831 -0.752181 -0.129264 -0.000019 -0.000008 0.000010
3 O -4.040388 -2.430830 2.396436 0.000005 0.000017 -0.000008
4 O -0.318855 -1.525081 -0.474398 -0.000028 0.000112 0.000192
5 C 1.397142 0.319014 -0.176091 0.000369 0.000036 -0.000056
6 Cl 0.905540 2.916924 -2.393087 -0.000051 -0.000022 0.000048
7 Cl 1.343002 1.658097 3.000270 -0.000363 -0.000005 0.000009
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 940.5 date: Sat Nov 22 12:08:36 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 659.2
Time prior to 1st pass: 659.2
Total DFT energy = -2043.316287217697
One electron energy = -4377.051389261293
Coulomb energy = 1693.176164803972
Exchange-Corr. energy = -142.016083601157
Nuclear repulsion energy = 782.575020840781
Numeric. integr. density = 97.999999614018
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000014 -0.000006 -0.000011
2 S -3.622831 -0.752181 -0.129264 0.000060 -0.000020 -0.000022
3 O -4.040388 -2.430830 2.396436 -0.000013 -0.000008 0.000007
4 O -0.318855 -1.525081 -0.474398 -0.000209 -0.000210 -0.000294
5 C 1.397142 0.319014 -0.176091 0.000036 -0.000304 -0.000100
6 Cl 0.905540 2.916924 -2.393087 0.000010 0.000044 0.000124
7 Cl 1.353002 1.668097 3.000270 0.000003 0.000559 0.000454
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 949.5 date: Sat Nov 22 12:08:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 666.5
Time prior to 1st pass: 666.5
Total DFT energy = -2043.316286631436
One electron energy = -4377.622849107152
Coulomb energy = 1693.459942212233
Exchange-Corr. energy = -142.017926938841
Nuclear repulsion energy = 782.864547202325
Numeric. integr. density = 97.999999161450
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000014 -0.000007 -0.000006
2 S -3.622831 -0.752181 -0.129264 -0.000057 0.000022 0.000012
3 O -4.040388 -2.430830 2.396436 0.000012 0.000010 -0.000011
4 O -0.318855 -1.525081 -0.474398 0.000202 0.000199 0.000308
5 C 1.397142 0.319014 -0.176091 -0.000018 0.000320 0.000076
6 Cl 0.905540 2.916924 -2.393087 -0.000004 -0.000061 -0.000116
7 Cl 1.353002 1.648097 3.000270 -0.000014 -0.000546 -0.000447
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 958.6 date: Sat Nov 22 12:08:54 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 673.9
Time prior to 1st pass: 673.9
Total DFT energy = -2043.316283567911
One electron energy = -4376.704450804403
Coulomb energy = 1693.000007735296
Exchange-Corr. energy = -142.015082801870
Nuclear repulsion energy = 782.403242303066
Numeric. integr. density = 97.999999576658
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000013 -0.000009 -0.000008
2 S -3.622831 -0.752181 -0.129264 0.000081 -0.000005 -0.000053
3 O -4.040388 -2.430830 2.396436 -0.000013 -0.000017 0.000028
4 O -0.318855 -1.525081 -0.474398 -0.000225 -0.000268 -0.000161
5 C 1.397142 0.319014 -0.176091 0.000050 -0.000072 -0.000662
6 Cl 0.905540 2.916924 -2.393087 -0.000021 0.000064 -0.000376
7 Cl 1.353002 1.658097 3.010270 -0.000005 0.000435 0.001371
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 969.8 date: Sat Nov 22 12:09:06 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 683.4
Time prior to 1st pass: 683.4
Total DFT energy = -2043.316282632892
One electron energy = -4377.971439396001
Coulomb energy = 1693.636669703952
Exchange-Corr. energy = -142.018935343052
Nuclear repulsion energy = 783.037422402210
Numeric. integr. density = 97.999999174210
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000014 -0.000005 -0.000008
2 S -3.622831 -0.752181 -0.129264 -0.000074 0.000008 0.000045
3 O -4.040388 -2.430830 2.396436 0.000012 0.000019 -0.000034
4 O -0.318855 -1.525081 -0.474398 0.000218 0.000262 0.000174
5 C 1.397142 0.319014 -0.176091 -0.000035 0.000094 0.000660
6 Cl 0.905540 2.916924 -2.393087 0.000027 -0.000082 0.000389
7 Cl 1.353002 1.658097 2.990270 -0.000005 -0.000435 -0.001391
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000000 0.000000
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 980.9 date: Sat Nov 22 12:09:17 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 692.9
Time prior to 1st pass: 692.9
Total DFT energy = -2043.316281038074
One electron energy = -4376.701154168729
Coulomb energy = 1693.002581502851
Exchange-Corr. energy = -142.014963480484
Nuclear repulsion energy = 782.397255108288
Numeric. integr. density = 97.999999299667
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000025 -0.000021 -0.000036
2 S -3.622831 -0.752181 -0.129264 0.000081 0.000007 -0.000007
3 O -4.040388 -2.430830 2.396436 -0.000012 -0.000018 0.000025
4 O -0.318855 -1.525081 -0.474398 -0.000678 -0.000139 0.000035
5 C 1.397142 0.319014 -0.176091 -0.000689 0.000341 0.000097
6 Cl 0.905540 2.916924 -2.393087 -0.000125 0.000192 -0.000086
7 Cl 1.353002 1.658097 3.000270 -0.000084 0.000122 0.000177
8 Cl 4.457383 -1.048763 -0.747656 0.001530 -0.000495 -0.000203
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 989.9 date: Sat Nov 22 12:09:26 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 700.2
Time prior to 1st pass: 700.3
Total DFT energy = -2043.316280767557
One electron energy = -4377.975121486058
Coulomb energy = 1693.634417560474
Exchange-Corr. energy = -142.019059416325
Nuclear repulsion energy = 783.043482574352
Numeric. integr. density = 97.999999485872
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000025 0.000008 0.000020
2 S -3.622831 -0.752181 -0.129264 -0.000075 -0.000004 -0.000003
3 O -4.040388 -2.430830 2.396436 0.000011 0.000019 -0.000030
4 O -0.318855 -1.525081 -0.474398 0.000676 0.000131 -0.000022
5 C 1.397142 0.319014 -0.176091 0.000735 -0.000343 -0.000131
6 Cl 0.905540 2.916924 -2.393087 0.000131 -0.000211 0.000096
7 Cl 1.353002 1.658097 3.000270 0.000074 -0.000109 -0.000166
8 Cl 4.437383 -1.048763 -0.747656 -0.001571 0.000519 0.000232
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 999.1 date: Sat Nov 22 12:09:35 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 707.7
Time prior to 1st pass: 707.7
Total DFT energy = -2043.316286408229
One electron energy = -4377.605587255343
Coulomb energy = 1693.448762130054
Exchange-Corr. energy = -142.017778565178
Nuclear repulsion energy = 782.858317282239
Numeric. integr. density = 97.999999497647
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000003 -0.000015 -0.000018
2 S -3.622831 -0.752181 -0.129264 0.000014 0.000008 0.000003
3 O -4.040388 -2.430830 2.396436 -0.000002 -0.000004 -0.000004
4 O -0.318855 -1.525081 -0.474398 -0.000123 0.000139 0.000031
5 C 1.397142 0.319014 -0.176091 0.000263 -0.000497 -0.000076
6 Cl 0.905540 2.916924 -2.393087 0.000232 -0.000186 0.000089
7 Cl 1.353002 1.658097 3.000270 0.000127 -0.000045 -0.000139
8 Cl 4.447383 -1.038763 -0.747656 -0.000506 0.000598 0.000110
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 1008.0 date: Sat Nov 22 12:09:44 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 715.1
Time prior to 1st pass: 715.1
Total DFT energy = -2043.316286418641
One electron energy = -4377.068592447982
Coulomb energy = 1693.187214854158
Exchange-Corr. energy = -142.016227867458
Nuclear repulsion energy = 782.581319042641
Numeric. integr. density = 97.999999285794
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000004 0.000001 0.000001
2 S -3.622831 -0.752181 -0.129264 -0.000007 -0.000006 -0.000011
3 O -4.040388 -2.430830 2.396436 0.000002 0.000005 -0.000002
4 O -0.318855 -1.525081 -0.474398 0.000115 -0.000146 -0.000018
5 C 1.397142 0.319014 -0.176091 -0.000242 0.000506 0.000046
6 Cl 0.905540 2.916924 -2.393087 -0.000224 0.000167 -0.000079
7 Cl 1.353002 1.658097 3.000270 -0.000137 0.000059 0.000149
8 Cl 4.447383 -1.058763 -0.747656 0.000492 -0.000587 -0.000087
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 1017.4 date: Sat Nov 22 12:09:53 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 722.4
Time prior to 1st pass: 722.4
Total DFT energy = -2043.316287544567
One electron energy = -4377.454358603825
Coulomb energy = 1693.375284379365
Exchange-Corr. energy = -142.017357269224
Nuclear repulsion energy = 782.780143949117
Numeric. integr. density = 97.999999257456
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000007 -0.000006 -0.000005
2 S -3.622831 -0.752181 -0.129264 0.000004 0.000001 -0.000001
3 O -4.040388 -2.430830 2.396436 -0.000005 -0.000004 0.000003
4 O -0.318855 -1.525081 -0.474398 0.000044 0.000047 0.000076
5 C 1.397142 0.319014 -0.176091 0.000091 -0.000079 -0.000361
6 Cl 0.905540 2.916924 -2.393087 -0.000107 0.000089 0.000039
7 Cl 1.353002 1.658097 3.000270 0.000200 -0.000160 -0.000160
8 Cl 4.447383 -1.048763 -0.737656 -0.000231 0.000111 0.000406
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 1026.3 date: Sat Nov 22 12:10:02 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 729.7
Time prior to 1st pass: 729.7
Total DFT energy = -2043.316288219940
One electron energy = -4377.219673006556
Coulomb energy = 1693.260746335870
Exchange-Corr. energy = -142.016650404967
Nuclear repulsion energy = 782.659288855713
Numeric. integr. density = 97.999999471795
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000007 -0.000007 -0.000011
2 S -3.622831 -0.752181 -0.129264 -0.000000 0.000001 -0.000010
3 O -4.040388 -2.430830 2.396436 0.000005 0.000005 -0.000006
4 O -0.318855 -1.525081 -0.474398 -0.000052 -0.000057 -0.000064
5 C 1.397142 0.319014 -0.176091 -0.000072 0.000095 0.000335
6 Cl 0.905540 2.916924 -2.393087 0.000112 -0.000106 -0.000031
7 Cl 1.353002 1.658097 3.000270 -0.000209 0.000172 0.000170
8 Cl 4.447383 -1.048763 -0.757656 0.000225 -0.000102 -0.000385
9 H -4.022877 -4.218455 1.972318 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 1035.4 date: Sat Nov 22 12:10:11 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 737.1
Time prior to 1st pass: 737.1
Total DFT energy = -2043.316289633937
One electron energy = -4377.347700323896
Coulomb energy = 1693.320802285753
Exchange-Corr. energy = -142.016810272730
Nuclear repulsion energy = 782.727418676935
Numeric. integr. density = 97.999999308784
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000034 -0.000017 -0.000012
2 S -3.622831 -0.752181 -0.129264 0.000071 -0.000060 0.000035
3 O -4.040388 -2.430830 2.396436 -0.000086 0.000090 0.000058
4 O -0.318855 -1.525081 -0.474398 0.000008 0.000011 0.000000
5 C 1.397142 0.319014 -0.176091 -0.000008 -0.000017 -0.000020
6 Cl 0.905540 2.916924 -2.393087 0.000003 -0.000002 0.000003
7 Cl 1.353002 1.658097 3.000270 -0.000006 0.000009 0.000008
8 Cl 4.447383 -1.048763 -0.747656 -0.000002 0.000006 0.000011
9 H -4.012877 -4.218455 1.972318 0.000055 -0.000019 -0.000082
atom: 9 xyz: 1(-) wall time: 1044.4 date: Sat Nov 22 12:10:20 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 744.5
Time prior to 1st pass: 744.5
Total DFT energy = -2043.316289504001
One electron energy = -4377.327240622772
Coulomb energy = 1693.315790170197
Exchange-Corr. energy = -142.017204641749
Nuclear repulsion energy = 782.712365590323
Numeric. integr. density = 97.999999463705
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000035 0.000002 -0.000005
2 S -3.622831 -0.752181 -0.129264 -0.000065 0.000061 -0.000040
3 O -4.040388 -2.430830 2.396436 0.000084 -0.000062 -0.000059
4 O -0.318855 -1.525081 -0.474398 -0.000015 -0.000019 0.000012
5 C 1.397142 0.319014 -0.176091 0.000023 0.000027 -0.000008
6 Cl 0.905540 2.916924 -2.393087 0.000002 -0.000014 0.000006
7 Cl 1.353002 1.658097 3.000270 -0.000004 0.000006 0.000004
8 Cl 4.447383 -1.048763 -0.747656 -0.000003 0.000001 0.000010
9 H -4.032877 -4.218455 1.972318 -0.000058 -0.000003 0.000080
atom: 9 xyz: 2(+) wall time: 1053.5 date: Sat Nov 22 12:10:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 752.0
Time prior to 1st pass: 752.0
Total DFT energy = -2043.316266010766
One electron energy = -4377.404351850523
Coulomb energy = 1693.348602770146
Exchange-Corr. energy = -142.019553862051
Nuclear repulsion energy = 782.759036931662
Numeric. integr. density = 97.999999950856
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000002 0.000037 -0.000057
2 S -3.622831 -0.752181 -0.129264 -0.000025 -0.000306 0.000092
3 O -4.040388 -2.430830 2.396436 0.000018 -0.004588 -0.000966
4 O -0.318855 -1.525081 -0.474398 0.000023 0.000034 -0.000006
5 C 1.397142 0.319014 -0.176091 -0.000014 -0.000022 -0.000022
6 Cl 0.905540 2.916924 -2.393087 0.000005 -0.000005 0.000005
7 Cl 1.353002 1.658097 3.000270 -0.000002 0.000011 0.000008
8 Cl 4.447383 -1.048763 -0.747656 0.000005 0.000005 0.000011
9 H -4.022877 -4.208455 1.972318 -0.000011 0.004834 0.000934
atom: 9 xyz: 2(-) wall time: 1064.6 date: Sat Nov 22 12:10:40 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 761.4
Time prior to 1st pass: 761.4
Total DFT energy = -2043.316266525251
One electron energy = -4377.270581093232
Coulomb energy = 1693.287629091473
Exchange-Corr. energy = -142.014476206096
Nuclear repulsion energy = 782.681161682604
Numeric. integr. density = 97.999998798078
Total iterative time = 5.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000000 -0.000051 0.000040
2 S -3.622831 -0.752181 -0.129264 0.000031 0.000308 -0.000099
3 O -4.040388 -2.430830 2.396436 -0.000018 0.004423 0.000912
4 O -0.318855 -1.525081 -0.474398 -0.000031 -0.000042 0.000018
5 C 1.397142 0.319014 -0.176091 0.000029 0.000032 -0.000007
6 Cl 0.905540 2.916924 -2.393087 0.000001 -0.000012 0.000004
7 Cl 1.353002 1.658097 3.000270 -0.000009 0.000004 0.000004
8 Cl 4.447383 -1.048763 -0.747656 -0.000009 0.000003 0.000010
9 H -4.022877 -4.228455 1.972318 0.000006 -0.004665 -0.000882
atom: 9 xyz: 3(+) wall time: 1075.6 date: Sat Nov 22 12:10:51 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 770.7
Time prior to 1st pass: 770.7
Total DFT energy = -2043.316286587243
One electron energy = -4377.327632868585
Coulomb energy = 1693.314150263160
Exchange-Corr. energy = -142.017370666017
Nuclear repulsion energy = 782.714566684200
Numeric. integr. density = 97.999999498505
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 -0.000009 -0.000109 0.000024
2 S -3.622831 -0.752181 -0.129264 0.000066 0.000483 -0.000021
3 O -4.040388 -2.430830 2.396436 0.000051 -0.001255 -0.000608
4 O -0.318855 -1.525081 -0.474398 -0.000028 -0.000023 0.000005
5 C 1.397142 0.319014 -0.176091 0.000009 0.000013 -0.000014
6 Cl 0.905540 2.916924 -2.393087 0.000006 -0.000011 0.000006
7 Cl 1.353002 1.658097 3.000270 -0.000007 0.000005 0.000004
8 Cl 4.447383 -1.048763 -0.747656 -0.000004 0.000004 0.000011
9 H -4.022877 -4.218455 1.982318 -0.000084 0.000892 0.000593
atom: 9 xyz: 3(-) wall time: 1084.7 date: Sat Nov 22 12:11:00 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 778.0
Time prior to 1st pass: 778.0
Total DFT energy = -2043.316286587331
One electron energy = -4377.347344887592
Coulomb energy = 1693.322441065833
Exchange-Corr. energy = -142.016640020383
Nuclear repulsion energy = 782.725257254811
Numeric. integr. density = 97.999999273533
Total iterative time = 3.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.713440 -2.088961 -2.244899 0.000009 0.000095 -0.000042
2 S -3.622831 -0.752181 -0.129264 -0.000061 -0.000482 0.000013
3 O -4.040388 -2.430830 2.396436 -0.000051 0.001265 0.000616
4 O -0.318855 -1.525081 -0.474398 0.000020 0.000014 0.000008
5 C 1.397142 0.319014 -0.176091 0.000008 -0.000001 -0.000014
6 Cl 0.905540 2.916924 -2.393087 -0.000001 -0.000006 0.000002
7 Cl 1.353002 1.658097 3.000270 -0.000004 0.000009 0.000009
8 Cl 4.447383 -1.048763 -0.747656 0.000000 0.000003 0.000010
9 H -4.022877 -4.218455 1.962318 0.000079 -0.000897 -0.000603
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1388 0.1133 0.1845 -0.1248 -0.0958 -0.1607 0.0110 0.0018
2 0.1133 0.1767 0.2144 -0.1136 -0.2301 -0.2273 0.0054 0.0332
3 0.1845 0.2144 0.4088 -0.1624 -0.1975 -0.3798 -0.0108 -0.0125
4 -0.1248 -0.1136 -0.1624 0.2274 0.1001 0.1440 -0.0400 -0.0172
5 -0.0958 -0.2301 -0.1975 0.1001 0.4785 0.1291 -0.0050 -0.1510
6 -0.1607 -0.2273 -0.3798 0.1440 0.1291 0.5441 0.0120 0.0952
7 0.0110 0.0054 -0.0108 -0.0400 -0.0050 0.0120 0.0495 0.0137
8 0.0018 0.0332 -0.0125 -0.0172 -0.1510 0.0952 0.0137 0.5556
9 -0.0026 0.0196 -0.0363 0.0051 0.0263 -0.1331 -0.0253 0.0429
10 -0.0205 -0.0066 -0.0115 -0.0293 0.0241 0.0014 -0.0142 -0.0096
11 -0.0297 0.0111 -0.0088 0.0687 -0.0721 -0.0103 -0.0205 0.0082
12 -0.0186 0.0028 0.0026 0.0125 -0.0098 -0.0275 0.0147 -0.0006
13 0.0014 0.0076 0.0046 -0.0532 -0.0221 -0.0021 0.0039 0.0063
14 0.0139 0.0064 0.0127 -0.0511 0.0102 0.0008 0.0082 0.0041
15 -0.0021 0.0006 -0.0004 -0.0121 0.0011 0.0043 0.0055 0.0039
16 0.0004 -0.0008 0.0001 0.0013 0.0013 0.0001 -0.0003 -0.0022
17 -0.0017 -0.0001 -0.0015 0.0072 -0.0042 0.0015 -0.0017 0.0001
18 0.0012 -0.0001 0.0017 -0.0018 0.0028 -0.0020 0.0006 -0.0004
19 -0.0005 -0.0011 -0.0006 0.0019 0.0010 -0.0016 -0.0005 -0.0016
20 -0.0014 0.0000 -0.0003 0.0059 -0.0021 -0.0017 -0.0013 -0.0009
21 -0.0014 -0.0002 -0.0000 0.0078 -0.0006 -0.0049 -0.0012 -0.0018
22 -0.0025 -0.0014 -0.0028 0.0078 0.0005 -0.0002 -0.0011 -0.0018
23 -0.0004 -0.0008 -0.0009 0.0010 0.0007 0.0007 -0.0002 -0.0004
24 0.0007 0.0001 0.0003 0.0002 0.0000 0.0004 -0.0005 -0.0004
25 -0.0034 -0.0010 -0.0003 0.0068 -0.0061 0.0038 -0.0085 0.0076
26 0.0001 0.0044 -0.0048 -0.0028 -0.0307 0.0095 0.0018 -0.4506
27 -0.0009 -0.0102 0.0033 0.0064 0.0483 -0.0017 0.0051 -0.1260
9 10 11 12 13 14 15 16
1 -0.0026 -0.0205 -0.0297 -0.0186 0.0014 0.0139 -0.0021 0.0004
2 0.0196 -0.0066 0.0111 0.0028 0.0076 0.0064 0.0006 -0.0008
3 -0.0363 -0.0115 -0.0088 0.0026 0.0046 0.0127 -0.0004 0.0001
4 0.0051 -0.0293 0.0687 0.0125 -0.0532 -0.0511 -0.0121 0.0013
5 0.0263 0.0241 -0.0721 -0.0098 -0.0221 0.0102 0.0011 0.0013
6 -0.1331 0.0014 -0.0103 -0.0275 -0.0021 0.0008 0.0043 0.0001
7 -0.0253 -0.0142 -0.0205 0.0147 0.0039 0.0082 0.0055 -0.0003
8 0.0429 -0.0096 0.0082 -0.0006 0.0063 0.0041 0.0039 -0.0022
9 0.2340 0.0192 0.0129 -0.0004 -0.0046 -0.0099 -0.0065 0.0002
10 0.0192 0.2593 0.1045 0.0080 -0.1373 -0.0616 -0.0080 0.0079
11 0.0129 0.1045 0.2799 0.0370 -0.0836 -0.1800 -0.0262 -0.0132
12 -0.0004 0.0080 0.0370 0.0900 -0.0106 -0.0211 -0.0581 0.0110
13 -0.0046 -0.1373 -0.0836 -0.0106 0.3293 0.0552 0.0062 -0.0394
14 -0.0099 -0.0616 -0.1800 -0.0211 0.0552 0.2812 0.0174 0.0010
15 -0.0065 -0.0080 -0.0262 -0.0581 0.0062 0.0174 0.2114 -0.0078
16 0.0002 0.0079 -0.0132 0.0110 -0.0394 0.0010 -0.0078 0.0381
17 0.0010 -0.0242 -0.0459 0.0206 0.0087 -0.0417 0.0190 -0.0108
18 -0.0005 0.0121 0.0208 0.0030 -0.0089 0.0126 -0.0518 0.0103
19 0.0007 0.0023 -0.0120 -0.0186 -0.0357 -0.0026 0.0041 0.0054
20 0.0009 -0.0205 -0.0205 -0.0301 0.0027 -0.0312 -0.0088 0.0007
21 0.0031 -0.0222 -0.0265 -0.0167 0.0043 -0.0083 -0.0661 -0.0024
22 0.0028 -0.0677 -0.0135 0.0028 -0.0712 0.0342 0.0114 -0.0128
23 -0.0001 -0.0119 0.0142 0.0025 0.0253 -0.0501 -0.0061 0.0228
24 0.0004 0.0048 0.0052 0.0070 0.0081 -0.0087 -0.0348 -0.0110
25 0.0059 0.0011 0.0015 -0.0006 -0.0016 -0.0022 -0.0006 0.0000
26 -0.0939 0.0027 0.0038 -0.0012 -0.0021 -0.0027 -0.0007 0.0002
27 -0.0612 -0.0024 -0.0018 -0.0001 0.0000 0.0007 -0.0000 0.0003
17 18 19 20 21 22 23 24
1 -0.0017 0.0012 -0.0005 -0.0014 -0.0014 -0.0025 -0.0004 0.0007
2 -0.0001 -0.0001 -0.0011 0.0000 -0.0002 -0.0014 -0.0008 0.0001
3 -0.0015 0.0017 -0.0006 -0.0003 -0.0000 -0.0028 -0.0009 0.0003
4 0.0072 -0.0018 0.0019 0.0059 0.0078 0.0078 0.0010 0.0002
5 -0.0042 0.0028 0.0010 -0.0021 -0.0006 0.0005 0.0007 0.0000
6 0.0015 -0.0020 -0.0016 -0.0017 -0.0049 -0.0002 0.0007 0.0004
7 -0.0017 0.0006 -0.0005 -0.0013 -0.0012 -0.0011 -0.0002 -0.0005
8 0.0001 -0.0004 -0.0016 -0.0009 -0.0018 -0.0018 -0.0004 -0.0004
9 0.0010 -0.0005 0.0007 0.0009 0.0031 0.0028 -0.0001 0.0004
10 -0.0242 0.0121 0.0023 -0.0205 -0.0222 -0.0677 -0.0119 0.0048
11 -0.0459 0.0208 -0.0120 -0.0205 -0.0265 -0.0135 0.0142 0.0052
12 0.0206 0.0030 -0.0186 -0.0301 -0.0167 0.0028 0.0025 0.0070
13 0.0087 -0.0089 -0.0357 0.0027 0.0043 -0.0712 0.0253 0.0081
14 -0.0417 0.0126 -0.0026 -0.0312 -0.0083 0.0342 -0.0501 -0.0087
15 0.0190 -0.0518 0.0041 -0.0088 -0.0661 0.0114 -0.0061 -0.0348
16 -0.0108 0.0103 0.0054 0.0007 -0.0024 -0.0128 0.0228 -0.0110
17 0.1059 -0.0588 0.0014 0.0053 0.0073 0.0202 -0.0177 0.0097
18 -0.0588 0.0859 -0.0045 0.0120 -0.0382 -0.0091 0.0084 0.0035
19 0.0014 -0.0045 0.0357 0.0010 -0.0001 -0.0079 0.0132 0.0205
20 0.0053 0.0120 0.0010 0.0552 0.0443 0.0115 -0.0052 -0.0166
21 0.0073 -0.0382 -0.0001 0.0443 0.1381 0.0172 -0.0144 -0.0165
22 0.0202 -0.0091 -0.0079 0.0115 0.0172 0.1550 -0.0503 -0.0223
23 -0.0177 0.0084 0.0132 -0.0052 -0.0144 -0.0503 0.0592 0.0102
24 0.0097 0.0035 0.0205 -0.0166 -0.0165 -0.0223 0.0102 0.0395
25 0.0006 -0.0002 -0.0001 0.0002 0.0002 0.0001 0.0002 0.0001
26 0.0004 0.0000 0.0003 0.0004 0.0002 0.0007 0.0001 0.0001
27 -0.0003 0.0002 -0.0001 -0.0002 -0.0003 -0.0002 0.0000 0.0001
25 26 27
1 -0.0034 0.0001 -0.0009
2 -0.0010 0.0044 -0.0102
3 -0.0003 -0.0048 0.0033
4 0.0068 -0.0028 0.0064
5 -0.0061 -0.0307 0.0483
6 0.0038 0.0095 -0.0017
7 -0.0085 0.0018 0.0051
8 0.0076 -0.4506 -0.1260
9 0.0059 -0.0939 -0.0612
10 0.0011 0.0027 -0.0024
11 0.0015 0.0038 -0.0018
12 -0.0006 -0.0012 -0.0001
13 -0.0016 -0.0021 0.0000
14 -0.0022 -0.0027 0.0007
15 -0.0006 -0.0007 -0.0000
16 0.0000 0.0002 0.0003
17 0.0006 0.0004 -0.0003
18 -0.0002 0.0000 0.0002
19 -0.0001 0.0003 -0.0001
20 0.0002 0.0004 -0.0002
21 0.0002 0.0002 -0.0003
22 0.0001 0.0007 -0.0002
23 0.0002 0.0001 0.0000
24 0.0001 0.0001 0.0001
25 0.0056 -0.0008 -0.0081
26 -0.0008 0.4749 0.0901
27 -0.0081 0.0901 0.0598
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.6421 [ -3.0840]
d_dipole_x/ = -0.4415 [ -2.1204]
d_dipole_x/ = -0.4477 [ -2.1502]
d_dipole_x/ = 2.2785 [ 10.9441]
d_dipole_x/ = 0.5041 [ 2.4214]
d_dipole_x/ = 0.0900 [ 0.4325]
d_dipole_x/ = -0.5239 [ -2.5166]
d_dipole_x/ = -0.3355 [ -1.6114]
d_dipole_x/ = 0.2776 [ 1.3332]
d_dipole_x/ = -2.0322 [ -9.7610]
d_dipole_x/ = -0.5549 [ -2.6651]
d_dipole_x/ = -0.0419 [ -0.2015]
d_dipole_x/ = 1.8144 [ 8.7149]
d_dipole_x/ = 0.6062 [ 2.9115]
d_dipole_x/ = 0.1716 [ 0.8244]
d_dipole_x/ = -0.1941 [ -0.9324]
d_dipole_x/ = -0.0090 [ -0.0433]
d_dipole_x/ = -0.0289 [ -0.1389]
d_dipole_x/ = -0.1923 [ -0.9235]
d_dipole_x/ = -0.0510 [ -0.2451]
d_dipole_x/ = -0.0773 [ -0.3715]
d_dipole_x/ = -0.6973 [ -3.3491]
d_dipole_x/ = 0.2205 [ 1.0590]
d_dipole_x/ = 0.1061 [ 0.5094]
d_dipole_x/ = 0.3492 [ 1.6775]
d_dipole_x/ = 0.0651 [ 0.3126]
d_dipole_x/ = -0.0069 [ -0.0332]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1081 [ -0.5193]
d_dipole_y/ = -0.5705 [ -2.7401]
d_dipole_y/ = -0.0606 [ -0.2913]
d_dipole_y/ = 0.5663 [ 2.7203]
d_dipole_y/ = 1.1834 [ 5.6839]
d_dipole_y/ = -0.3040 [ -1.4602]
d_dipole_y/ = -0.1463 [ -0.7026]
d_dipole_y/ = -0.6915 [ -3.3215]
d_dipole_y/ = 0.3658 [ 1.7570]
d_dipole_y/ = -0.6986 [ -3.3553]
d_dipole_y/ = -0.8984 [ -4.3150]
d_dipole_y/ = -0.0135 [ -0.0649]
d_dipole_y/ = -0.0147 [ -0.0708]
d_dipole_y/ = 1.7037 [ 8.1834]
d_dipole_y/ = -0.0402 [ -0.1930]
d_dipole_y/ = 0.1251 [ 0.6009]
d_dipole_y/ = -0.5128 [ -2.4631]
d_dipole_y/ = 0.3718 [ 1.7858]
d_dipole_y/ = 0.0562 [ 0.2701]
d_dipole_y/ = -0.2184 [ -1.0490]
d_dipole_y/ = -0.2605 [ -1.2511]
d_dipole_y/ = 0.2150 [ 1.0325]
d_dipole_y/ = -0.1807 [ -0.8680]
d_dipole_y/ = -0.0293 [ -0.1406]
d_dipole_y/ = 0.0413 [ 0.1982]
d_dipole_y/ = 0.3464 [ 1.6639]
d_dipole_y/ = -0.0781 [ -0.3752]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.1834 [ -0.8809]
d_dipole_z/ = -0.3341 [ -1.6046]
d_dipole_z/ = -0.7880 [ -3.7852]
d_dipole_z/ = 0.1237 [ 0.5944]
d_dipole_z/ = -0.2384 [ -1.1453]
d_dipole_z/ = 1.7407 [ 8.3609]
d_dipole_z/ = 0.0723 [ 0.3472]
d_dipole_z/ = 0.6764 [ 3.2491]
d_dipole_z/ = -0.8636 [ -4.1479]
d_dipole_z/ = 0.0061 [ 0.0291]
d_dipole_z/ = -0.0513 [ -0.2462]
d_dipole_z/ = -0.4954 [ -2.3795]
d_dipole_z/ = -0.0262 [ -0.1260]
d_dipole_z/ = -0.0211 [ -0.1015]
d_dipole_z/ = 1.5189 [ 7.2957]
d_dipole_z/ = -0.0610 [ -0.2930]
d_dipole_z/ = 0.3351 [ 1.6094]
d_dipole_z/ = -0.4432 [ -2.1290]
d_dipole_z/ = 0.0437 [ 0.2097]
d_dipole_z/ = -0.2200 [ -1.0568]
d_dipole_z/ = -0.7796 [ -3.7446]
d_dipole_z/ = 0.1024 [ 0.4920]
d_dipole_z/ = -0.0554 [ -0.2660]
d_dipole_z/ = -0.1165 [ -0.5594]
d_dipole_z/ = -0.0159 [ -0.0764]
d_dipole_z/ = -0.0730 [ -0.3505]
d_dipole_z/ = 0.2005 [ 0.9632]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_10446/dft-b3lyp-H1S1C1O3Cl3-10446.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_10446/dft-b3lyp-H1S1C1O3Cl3-10446.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_10446/dft-b3lyp-H1S1C1O3Cl3-10446.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
--------------------------------------------------------------------------
O 1 -4.7134399D+00 -2.0889609D+00 -2.2448993D+00 1.5994910D+01
S 2 -3.6228308D+00 -7.5218100D-01 -1.2926426D-01 3.1972070D+01
O 3 -4.0403885D+00 -2.4308297D+00 2.3964365D+00 1.5994910D+01
O 4 -3.1885483D-01 -1.5250809D+00 -4.7439839D-01 1.5994910D+01
C 5 1.3971416D+00 3.1901424D-01 -1.7609132D-01 1.2000000D+01
Cl 6 9.0553959D-01 2.9169237D+00 -2.3930868D+00 3.4968850D+01
Cl 7 1.3530017D+00 1.6580970D+00 3.0002698D+00 3.4968850D+01
Cl 8 4.4473826D+00 -1.0487626D+00 -7.4765599D-01 3.4968850D+01
H 9 -4.0228766D+00 -4.2184549D+00 1.9723181D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 8.67993D+00
2 7.08318D+00 1.10469D+01
3 1.15321D+01 1.34059D+01 2.55598D+01
4 -5.51851D+00 -5.02147D+00 -7.17945D+00 7.11105D+00
5 -4.23853D+00 -1.01734D+01 -8.73229D+00 3.12966D+00 1.49677D+01
6 -7.10845D+00 -1.00520D+01 -1.67952D+01 4.50282D+00 4.03673D+00 1.70177D+01
7 6.85607D-01 3.36874D-01 -6.72999D-01 -1.76760D+00 -2.21240D-01 5.32740D-01 3.09401D+00
8 1.13549D-01 2.07687D+00 -7.83558D-01 -7.59293D-01 -6.67624D+00 4.20875D+00 8.56552D-01 3.47378D+01
9 -1.61964D-01 1.22718D+00 -2.27242D+00 2.23435D-01 1.16201D+00 -5.88516D+00 -1.57949D+00 2.68195D+00 1.46326D+01
10 -1.28148D+00 -4.14370D-01 -7.18241D-01 -1.29568D+00 1.06598D+00 6.38738D-02 -8.89980D-01 -6.01988D-01 1.19745D+00 1.62088D+01
11 -1.85532D+00 6.96897D-01 -5.52975D-01 3.03809D+00 -3.19043D+00 -4.54319D-01 -1.28404D+00 5.13567D-01 8.08598D-01 6.53028D+00
12 -1.16022D+00 1.77258D-01 1.62071D-01 5.52361D-01 -4.34533D-01 -1.21736D+00 9.21868D-01 -3.62952D-02 -2.38248D-02 5.02668D-01
13 1.01702D-01 5.47794D-01 3.30429D-01 -2.71472D+00 -1.13080D+00 -1.05678D-01 2.81102D-01 4.53751D-01 -3.33579D-01 -9.90731D+00
14 1.00330D+00 4.63036D-01 9.18039D-01 -2.60701D+00 5.19893D-01 3.93521D-02 5.91311D-01 2.93611D-01 -7.15776D-01 -4.44984D+00
15 -1.50918D-01 4.21271D-02 -2.99593D-02 -6.17495D-01 5.74953D-02 2.17222D-01 3.93735D-01 2.79968D-01 -4.69697D-01 -5.75575D-01
16 1.77847D-02 -3.31008D-02 4.79155D-03 3.86148D-02 3.73993D-02 2.31388D-03 -1.09748D-02 -9.21618D-02 8.35278D-03 3.35787D-01
17 -7.00207D-02 -5.84709D-03 -6.27786D-02 2.14856D-01 -1.27087D-01 4.38807D-02 -7.32126D-02 5.13380D-03 4.27716D-02 -1.02289D+00
18 5.14090D-02 -2.88358D-03 7.02309D-02 -5.45486D-02 8.47337D-02 -6.05637D-02 2.35056D-02 -1.71801D-02 -1.94816D-02 5.13391D-01
19 -1.95947D-02 -4.62628D-02 -2.42495D-02 5.67960D-02 2.87329D-02 -4.87298D-02 -2.11862D-02 -6.91113D-02 2.81063D-02 9.59498D-02
20 -5.80151D-02 1.50774D-03 -1.13266D-02 1.75210D-01 -6.27812D-02 -5.17188D-02 -5.29647D-02 -3.81251D-02 3.76365D-02 -8.68626D-01
21 -5.81543D-02 -9.30117D-03 -7.97950D-04 2.32644D-01 -1.93400D-02 -1.46901D-01 -5.25114D-02 -7.60647D-02 1.32078D-01 -9.37547D-01
22 -1.06011D-01 -6.11614D-02 -1.18758D-01 2.34064D-01 1.60657D-02 -5.84724D-03 -4.85963D-02 -7.81733D-02 1.17150D-01 -2.86191D+00
23 -1.57630D-02 -3.41843D-02 -3.97292D-02 3.05951D-02 2.06677D-02 2.11416D-02 -8.14805D-03 -1.80868D-02 -4.09773D-03 -5.02772D-01
24 2.96692D-02 2.45792D-03 1.26761D-02 6.11335D-03 1.02868D-03 1.30017D-02 -1.97557D-02 -1.74439D-02 1.89201D-02 2.03447D-01
25 -8.54964D-01 -2.38908D-01 -8.51582D-02 1.19526D+00 -1.07320D+00 6.62358D-01 -2.12382D+00 1.88647D+00 1.45922D+00 2.84644D-01
26 2.91951D-02 1.09243D+00 -1.20569D+00 -4.95025D-01 -5.40751D+00 1.68190D+00 4.44688D-01 -1.12224D+02 -2.33823D+01 6.64900D-01
27 -2.25310D-01 -2.53420D+00 8.26818D-01 1.12633D+00 8.50228D+00 -2.98548D-01 1.26400D+00 -3.13859D+01 -1.52424D+01 -5.98298D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.75022D+01
12 2.31022D+00 5.62772D+00
13 -6.03072D+00 -7.62753D-01 2.74424D+01
14 -1.29929D+01 -1.52426D+00 4.60091D+00 2.34297D+01
15 -1.89468D+00 -4.19220D+00 5.17161D-01 1.45311D+00 1.76195D+01
16 -5.56224D-01 4.64426D-01 -1.92202D+00 4.73198D-02 -3.82520D-01 1.08976D+00
17 -1.93918D+00 8.72941D-01 4.23553D-01 -2.03617D+00 9.28017D-01 -3.09749D-01 3.02742D+00
18 8.78232D-01 1.28963D-01 -4.36003D-01 6.13265D-01 -2.52985D+00 2.93567D-01 -1.68089D+00 2.45790D+00
19 -5.08471D-01 -7.84698D-01 -1.74377D+00 -1.27729D-01 2.00037D-01 1.53081D-01 3.98676D-02 -1.27825D-01 1.02151D+00
20 -8.64976D-01 -1.27329D+00 1.30501D-01 -1.52278D+00 -4.29564D-01 1.99841D-02 1.50578D-01 3.43287D-01 2.93728D-02 1.57914D+00
21 -1.11974D+00 -7.07040D-01 2.08287D-01 -4.06666D-01 -3.22585D+00 -6.75315D-02 2.08835D-01 -1.09326D+00 -1.90132D-03 1.26576D+00
22 -5.70149D-01 1.20465D-01 -3.47540D+00 1.66841D+00 5.55507D-01 -3.67162D-01 5.76580D-01 -2.59258D-01 -2.25959D-01 3.29231D-01
23 6.01568D-01 1.05180D-01 1.23298D+00 -2.44804D+00 -2.96207D-01 6.51673D-01 -5.05714D-01 2.40300D-01 3.78092D-01 -1.50097D-01
24 2.20416D-01 2.96050D-01 3.96748D-01 -4.24195D-01 -1.69943D+00 -3.14239D-01 2.78352D-01 9.93574D-02 5.85593D-01 -4.73874D-01
25 3.77676D-01 -1.41134D-01 -4.57633D-01 -6.32776D-01 -1.81396D-01 6.45768D-03 9.41820D-02 -2.89173D-02 -2.01943D-02 2.89230D-02
26 9.42767D-01 -2.95255D-01 -6.09897D-01 -7.83227D-01 -2.15077D-01 2.93242D-02 6.43950D-02 6.66868D-03 5.63786D-02 6.11582D-02
27 -4.57197D-01 -3.64747D-02 7.76086D-03 2.10587D-01 -1.03602D-02 5.65156D-02 -4.74514D-02 3.25155D-02 -2.26984D-02 -3.17467D-02
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 3.94885D+00
22 4.91375D-01 4.43364D+00
23 -4.12158D-01 -1.43884D+00 1.69416D+00
24 -4.71321D-01 -6.36827D-01 2.93008D-01 1.13020D+00
25 2.86074D-02 1.05474D-02 3.87087D-02 8.44243D-03 5.59866D+00
26 3.19662D-02 1.16379D-01 2.26400D-02 9.61686D-03 -8.13760D-01 4.71259D+02
27 -4.50192D-02 -3.74053D-02 6.13067D-03 8.75189D-03 -8.08420D+00 8.94415D+01 5.93136D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -45.38 -20.19 -14.09 11.22 13.40 32.53
1 -0.05410 -0.01620 -0.03802 0.05352 0.01202 -0.02681
2 -0.00595 0.05819 0.03250 -0.12478 0.07269 -0.00994
3 -0.03272 0.00740 0.08468 0.00713 -0.07645 0.01815
4 -0.04948 -0.02871 -0.00825 0.01726 -0.00728 -0.03074
5 -0.04376 0.01436 0.02088 -0.06804 0.05010 0.01365
6 -0.01197 0.04130 0.07660 -0.00976 -0.05224 0.00537
7 -0.04317 -0.04516 -0.01363 0.00699 -0.07455 -0.01833
8 -0.08639 -0.03652 0.02878 -0.01835 0.04556 0.03212
9 -0.03870 0.00505 0.08042 0.02201 -0.06733 0.02007
10 -0.04964 -0.02659 -0.01877 0.02726 -0.01118 -0.02566
11 -0.04224 0.01850 -0.02226 -0.04100 0.00596 0.02897
12 -0.02544 0.05324 0.06178 0.03971 0.00733 0.00916
13 -0.04849 -0.02883 0.00124 0.00667 0.00447 -0.03869
14 -0.04593 0.01888 -0.03394 -0.02004 -0.00863 0.04445
15 -0.02210 0.06479 0.01473 0.03341 0.00854 -0.02094
16 -0.04395 -0.02953 0.00342 0.00397 0.05925 -0.05556
17 -0.03871 0.02992 -0.06382 -0.05403 -0.02743 0.00514
18 -0.01613 0.07740 -0.02202 -0.00699 -0.02698 -0.06131
19 -0.04521 -0.03296 0.04396 -0.03893 -0.02305 -0.04837
20 -0.05022 0.00028 0.01793 0.02188 0.02787 0.09518
21 -0.01820 0.07293 -0.00600 0.01482 -0.00700 -0.04133
22 -0.04775 -0.02699 -0.01652 0.02547 -0.00218 -0.02893
23 -0.04481 0.02422 -0.06983 0.00141 -0.04616 0.05704
24 -0.02276 0.06041 0.00742 0.08241 0.06274 0.00264
25 -0.03834 -0.04002 -0.03769 0.02845 -0.09040 -0.01231
26 -0.07997 -0.02831 0.02833 -0.02706 0.04704 0.02903
27 -0.06550 -0.02926 0.08173 0.05993 -0.07472 0.03343
7 8 9 10 11 12
Frequency 36.55 54.37 113.09 191.91 211.98 245.77
1 0.05232 0.05221 0.01648 -0.05485 -0.09328 -0.05338
2 0.08788 -0.05671 -0.07599 -0.02626 0.00262 -0.01326
3 -0.04988 -0.04193 -0.01436 0.02766 -0.01240 0.03784
4 0.03112 -0.00862 -0.04926 -0.05424 -0.05400 0.03406
5 -0.01612 0.00518 -0.03826 -0.01859 0.00459 -0.01074
6 0.02648 -0.04937 -0.00418 0.02274 -0.03602 -0.00432
7 -0.00270 -0.09710 -0.00571 -0.12164 0.06355 -0.03280
8 -0.13386 0.08609 -0.06097 -0.02234 0.00533 -0.00756
9 -0.05786 -0.01132 -0.01112 0.00435 -0.02125 -0.01518
10 0.03424 -0.00215 -0.03288 0.00403 -0.01353 0.02756
11 -0.01459 -0.01934 0.06262 -0.00161 0.01483 -0.03117
12 0.05387 0.07148 0.01622 0.00436 -0.03638 -0.05388
13 0.02129 -0.00514 -0.00725 0.00983 -0.00493 0.01528
14 0.00286 -0.00990 0.04115 -0.00391 0.00013 -0.01894
15 0.00677 0.02471 0.00812 -0.00701 -0.00644 -0.02558
16 -0.02990 -0.06913 0.05400 0.06334 -0.03982 -0.04151
17 -0.03074 -0.01928 0.05157 -0.00591 -0.01615 0.04410
18 -0.02117 0.02609 0.01246 -0.02307 -0.01520 0.05434
19 0.04758 0.06088 0.05355 0.02108 0.08222 0.01593
20 0.04531 -0.00035 0.06076 -0.02331 -0.01503 0.03382
21 -0.01050 0.02051 -0.00124 0.00116 0.00660 -0.06177
22 0.02712 -0.01154 -0.04636 0.05388 0.02568 0.02738
23 0.02334 0.00356 -0.05056 0.06987 0.01995 -0.03946
24 -0.01132 -0.04067 -0.00759 -0.01109 0.07530 0.03903
25 0.00439 -0.09529 0.08311 -0.29336 0.25924 -0.46301
26 -0.11507 0.07296 -0.05951 -0.01522 -0.00368 0.01027
27 -0.13681 0.04409 -0.01411 -0.03556 0.02670 -0.11138
13 14 15 16 17 18
Frequency 267.30 300.95 350.75 398.17 418.84 464.54
1 -0.07581 -0.09258 0.00226 -0.08988 0.01855 0.03083
2 0.02042 -0.02265 -0.03328 0.03576 0.02901 0.05538
3 -0.01753 0.03606 0.02199 -0.00569 -0.02188 -0.10646
4 -0.03946 0.04226 -0.04219 0.03890 0.01572 -0.05441
5 -0.00695 0.00290 0.02823 -0.04804 -0.03001 -0.03875
6 -0.02240 -0.04148 0.00498 -0.01910 0.01438 -0.00006
7 0.02158 0.07405 0.01454 -0.05235 -0.06828 0.09161
8 0.01413 -0.00741 -0.01396 0.01414 0.00741 0.02898
9 -0.00380 -0.04919 -0.02992 0.01303 0.04413 0.09065
10 0.02055 -0.00137 0.03296 0.07189 0.01217 0.00062
11 -0.05004 -0.00318 0.07117 -0.07215 0.01128 -0.03680
12 0.02884 0.00824 0.00183 0.04956 -0.17762 0.01058
13 0.01296 -0.00815 0.04271 0.01594 0.00397 -0.02048
14 -0.04537 0.01220 0.02112 -0.00248 0.00729 -0.03822
15 0.01570 0.02863 0.00276 0.00480 -0.02886 -0.00576
16 0.02392 0.02295 -0.04359 -0.00280 -0.00678 0.00282
17 -0.03045 -0.04354 0.01123 0.07344 -0.03835 0.02115
18 0.07970 -0.00424 -0.03659 -0.05791 0.00996 -0.01284
19 -0.03269 0.00808 -0.03571 -0.00144 0.01329 0.00365
20 0.06141 0.02955 0.00922 0.00404 0.04465 0.00843
21 -0.01666 0.06560 0.06307 0.04090 0.06265 0.01465
22 0.04747 -0.04629 0.08308 -0.01015 -0.00699 0.00947
23 -0.00071 0.02066 -0.06565 -0.02102 -0.00339 -0.00160
24 -0.05159 -0.02658 -0.02757 0.00037 -0.00893 -0.00082
25 0.30734 -0.40290 -0.09945 0.21757 0.08314 -0.48249
26 -0.00417 0.01898 0.00262 -0.01627 -0.01529 0.01614
27 0.08844 -0.18197 -0.10801 0.15847 0.14740 0.12594
19 20 21 22 23 24
Frequency 524.39 598.67 714.09 762.48 823.86 1076.47
1 -0.06002 0.00661 -0.00256 -0.00863 0.01184 -0.00974
2 0.03730 -0.00236 -0.00326 -0.02400 -0.00849 -0.01703
3 -0.04021 0.01175 -0.00122 -0.00760 0.00555 -0.04240
4 0.04669 0.04774 -0.00099 0.00877 -0.00907 -0.00760
5 -0.05338 -0.00187 0.01509 0.07167 0.03038 -0.00302
6 -0.02641 -0.00959 -0.01620 -0.06957 -0.01130 0.02822
7 -0.01759 -0.00455 -0.00689 -0.02490 -0.00072 0.00609
8 0.00210 -0.00678 -0.02458 -0.10641 -0.02300 0.02354
9 0.05907 0.00105 0.03477 0.14884 0.02912 0.00989
10 -0.04337 -0.18110 0.00437 -0.00118 0.05823 -0.08675
11 0.12200 -0.02846 0.01444 -0.00953 -0.07863 -0.10893
12 0.04010 0.00193 -0.05669 0.01707 -0.02122 -0.01879
13 0.00649 -0.09879 0.03364 0.05417 -0.18941 0.14615
14 0.12504 -0.07076 -0.06850 -0.02089 0.15000 0.13431
15 0.03063 0.00051 0.25365 -0.06926 0.04982 0.02625
16 -0.00629 0.00373 -0.00644 -0.00112 0.00934 -0.00374
17 -0.03080 0.02853 0.01224 0.00061 -0.00609 0.00241
18 0.01406 -0.01500 -0.02344 0.00393 0.00035 -0.00336
19 -0.01009 0.00733 0.00149 -0.00229 0.00886 -0.00271
20 -0.02320 0.01997 0.00015 0.00235 -0.00520 0.00047
21 -0.02760 0.02426 -0.02662 0.00913 -0.00481 0.00221
22 0.02762 0.06003 -0.00428 -0.00716 0.02272 0.00171
23 -0.01468 -0.00276 0.00439 0.00430 -0.01804 -0.00273
24 -0.00532 -0.00679 -0.01185 0.00435 -0.00622 -0.00144
25 -0.06210 0.06117 0.00082 0.02519 0.01313 0.05678
26 -0.02114 -0.00236 -0.01422 -0.05113 0.00298 0.09924
27 0.16392 -0.01610 -0.00838 -0.08581 -0.08577 -0.33697
25 26 27
Frequency 1143.08 1261.41 3703.98
1 0.02725 -0.07392 0.00002
2 0.00861 -0.09929 0.00001
3 0.05462 -0.14364 0.00034
4 -0.01417 0.03784 0.00002
5 0.02805 0.06051 0.00066
6 -0.02444 0.07406 -0.00030
7 0.01086 0.00048 -0.00028
8 -0.04049 -0.01293 0.05835
9 -0.05331 -0.01842 0.01285
10 -0.04115 0.01075 -0.00030
11 -0.05736 0.00639 -0.00034
12 -0.00685 -0.00050 0.00013
13 0.05880 -0.01976 0.00040
14 0.06594 -0.01607 0.00044
15 0.01129 -0.00077 0.00014
16 -0.00103 0.00049 -0.00002
17 0.00044 0.00013 -0.00002
18 -0.00096 -0.00001 -0.00001
19 -0.00099 0.00043 -0.00002
20 -0.00009 0.00007 -0.00002
21 0.00073 -0.00020 -0.00001
22 0.00072 0.00047 -0.00004
23 -0.00146 0.00031 -0.00001
24 -0.00062 0.00002 -0.00000
25 -0.16971 -0.02774 0.00566
26 -0.20945 -0.07040 -0.94599
27 0.74930 0.24905 -0.20157
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -45.382 || 0.059 0.100 0.049
2 -20.185 || -0.025 -0.053 -0.065
3 -14.094 || -0.003 -0.008 0.030
4 11.223 || 0.028 0.016 0.017
5 13.404 || 0.048 -0.025 0.009
6 32.527 || -0.026 0.031 0.006
7 36.552 || 0.004 0.121 0.086
8 54.366 || -0.077 0.102 -0.000
9 113.089 || -0.079 0.020 -0.023
10 191.906 || 0.761 0.098 -0.024
11 211.980 || -0.060 -0.084 -0.051
12 245.771 || 0.442 -0.041 0.008
13 267.302 || -0.077 -0.168 -0.091
14 300.953 || 0.083 -0.251 0.456
15 350.749 || 0.976 0.188 0.140
16 398.169 || 0.617 -0.509 0.097
17 418.839 || 0.277 -0.224 -0.007
18 464.540 || -1.889 -0.865 0.152
19 524.386 || 1.022 0.632 0.091
20 598.670 || 1.145 0.254 -0.123
21 714.090 || 0.400 -0.490 1.789
22 762.478 || 1.212 1.051 -2.222
23 823.856 || -1.597 1.799 0.042
24 1076.471 || -3.000 -2.055 -0.339
25 1143.079 || 0.541 0.390 0.511
26 1261.413 || 0.915 0.292 1.641
27 3703.980 || 0.346 1.658 -0.269
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -45.382 || 0.000691 0.016 0.673 0.090
2 -20.185 || 0.000333 0.008 0.325 0.044
3 -14.094 || 0.000043 0.001 0.042 0.006
4 11.223 || 0.000057 0.001 0.055 0.007
5 13.404 || 0.000131 0.003 0.128 0.017
6 32.527 || 0.000074 0.002 0.072 0.010
7 36.552 || 0.000948 0.022 0.924 0.124
8 54.366 || 0.000709 0.016 0.691 0.093
9 113.089 || 0.000315 0.007 0.307 0.041
10 191.906 || 0.025513 0.589 24.872 3.335
11 211.980 || 0.000577 0.013 0.562 0.075
12 245.771 || 0.008527 0.197 8.312 1.114
13 267.302 || 0.001831 0.042 1.785 0.239
14 300.953 || 0.012028 0.278 11.726 1.572
15 350.749 || 0.043720 1.009 42.620 5.714
16 398.169 || 0.028126 0.649 27.418 3.676
17 418.839 || 0.005506 0.127 5.368 0.720
18 464.540 || 0.188077 4.339 183.347 24.583
19 524.386 || 0.062926 1.452 61.343 8.225
20 598.670 || 0.060300 1.391 58.783 7.881
21 714.090 || 0.155972 3.598 152.049 20.386
22 762.478 || 0.325500 7.510 317.313 42.544
23 823.856 || 0.250980 5.790 244.667 32.804
24 1076.471 || 0.578051 13.336 563.512 75.554
25 1143.079 || 0.030596 0.706 29.826 3.999
26 1261.413 || 0.156714 3.616 152.772 20.483
27 3703.980 || 0.127492 2.941 124.286 16.664
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:9.5969D-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 8.67179D+00
2 7.06730D+00 1.10543D+01
3 1.15188D+01 1.34203D+01 2.55531D+01
4 -5.50177D+00 -5.04266D+00 -7.18645D+00 7.12486D+00
5 -4.22399D+00 -1.01870D+01 -8.73288D+00 3.13573D+00 1.49633D+01
6 -7.09241D+00 -1.00355D+01 -1.67949D+01 4.51138D+00 4.04860D+00 1.70107D+01
7 6.81206D-01 3.23510D-01 -6.82464D-01 -1.75968D+00 -2.15748D-01 5.38885D-01 3.09850D+00
8 1.29452D-01 2.08149D+00 -7.98129D-01 -7.38402D-01 -6.66272D+00 4.23850D+00 8.58417D-01 3.47754D+01
9 -1.72767D-01 1.21398D+00 -2.26979D+00 2.16805D-01 1.15604D+00 -5.87819D+00 -1.58154D+00 2.66621D+00 1.46465D+01
10 -1.30914D+00 -4.27539D-01 -7.10075D-01 -1.29393D+00 1.08423D+00 8.37668D-02 -8.81343D-01 -5.72196D-01 1.20242D+00 1.61795D+01
11 -1.88613D+00 6.72085D-01 -5.50873D-01 3.02916D+00 -3.19522D+00 -4.47760D-01 -1.28190D+00 5.09302D-01 8.14880D-01 6.53338D+00
12 -1.17329D+00 1.72946D-01 1.62952D-01 5.52841D-01 -4.34063D-01 -1.20736D+00 9.17893D-01 -4.67455D-02 -1.91806D-02 4.80536D-01
13 1.38511D-01 5.67076D-01 3.24584D-01 -2.68497D+00 -1.10499D+00 -7.56986D-02 2.90046D-01 4.98068D-01 -3.47991D-01 -9.90054D+00
14 1.04206D+00 4.97353D-01 9.07909D-01 -2.56779D+00 5.51097D-01 5.22810D-02 6.10396D-01 3.18039D-01 -7.01318D-01 -4.37866D+00
15 -1.16104D-01 5.69059D-02 -3.69420D-02 -5.93556D-01 6.29471D-02 2.18015D-01 4.02644D-01 2.79875D-01 -4.77498D-01 -5.81303D-01
16 1.53208D-02 -4.60995D-02 6.11592D-03 4.02223D-02 4.05654D-02 2.48459D-02 -1.18484D-02 -7.05319D-02 -9.16298D-03 3.02634D-01
17 -7.13001D-02 -7.73791D-03 -6.64189D-02 2.16431D-01 -1.29329D-01 3.82234D-02 -8.25893D-02 5.34404D-03 4.59703D-02 -1.00816D+00
18 5.29104D-02 8.06492D-04 7.85399D-02 -5.90574D-02 8.37308D-02 -7.32170D-02 3.59356D-02 -1.10715D-02 -2.07656D-02 4.95155D-01
19 -1.93688D-02 -5.20912D-02 -2.30128D-02 5.26894D-02 2.82831D-02 -3.58262D-02 -2.28390D-02 -5.60265D-02 1.89623D-02 9.22152D-02
20 -6.35160D-02 -1.15478D-02 -2.81805D-02 1.92296D-01 -5.41950D-02 -3.95831D-02 -6.05843D-02 -3.53603D-02 4.31534D-02 -8.44666D-01
21 -6.31103D-02 -8.84263D-03 2.84043D-03 2.24309D-01 -2.23855D-02 -1.50497D-01 -6.48702D-02 -8.00628D-02 1.31111D-01 -9.67477D-01
22 -1.04678D-01 -7.15153D-02 -1.27294D-01 2.42797D-01 2.33511D-02 4.14026D-03 -5.26101D-02 -6.41887D-02 1.08207D-01 -2.87344D+00
23 -2.92797D-02 -4.19760D-02 -4.78472D-02 3.97679D-02 2.82520D-02 1.36277D-02 -8.89836D-03 -1.96862D-02 1.12394D-02 -4.80060D-01
24 2.18095D-02 -5.24732D-03 1.09692D-02 1.34096D-02 6.01992D-03 2.35626D-02 -2.39822D-02 -1.69173D-02 1.65763D-02 1.66571D-01
25 -8.94579D-01 -2.95221D-01 -1.34697D-01 1.24034D+00 -1.02418D+00 6.65909D-01 -2.12193D+00 1.90795D+00 1.48315D+00 3.21492D-01
26 5.49052D-03 1.01418D+00 -1.19667D+00 -4.79924D-01 -5.41087D+00 1.82207D+00 4.02989D-01 -1.12137D+02 -2.33867D+01 6.99056D-01
27 -2.46655D-01 -2.58337D+00 7.73701D-01 1.14923D+00 8.49660D+00 -2.49033D-01 1.24977D+00 -3.14580D+01 -1.52216D+01 -5.40716D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.75230D+01
12 2.28884D+00 5.62317D+00
13 -6.05044D+00 -7.47315D-01 2.75222D+01
14 -1.29350D+01 -1.49607D+00 4.65098D+00 2.35005D+01
15 -1.93620D+00 -4.17834D+00 6.00977D-01 1.49483D+00 1.76901D+01
16 -5.93070D-01 4.50121D-01 -1.88897D+00 8.75661D-02 -3.55080D-01 1.07606D+00
17 -1.93939D+00 8.82203D-01 4.36295D-01 -2.02616D+00 9.37771D-01 -2.97739D-01 3.00668D+00
18 8.69118D-01 1.22207D-01 -4.08122D-01 6.71046D-01 -2.52478D+00 2.79528D-01 -1.66777D+00 2.43059D+00
19 -5.19102D-01 -7.85619D-01 -1.73257D+00 -1.11235D-01 2.15430D-01 1.48723D-01 4.01980D-02 -1.26258D-01 1.01549D+00
20 -8.55988D-01 -1.27568D+00 1.33014D-01 -1.52349D+00 -4.38975D-01 3.09515D-02 1.34715D-01 3.60392D-01 3.30091D-02 1.56669D+00
21 -1.14205D+00 -6.99749D-01 2.25519D-01 -3.69574D-01 -3.19081D+00 -7.85236D-02 2.16182D-01 -1.09897D+00 -1.23278D-02 1.26793D+00
22 -5.88400D-01 1.17264D-01 -3.45128D+00 1.69119D+00 5.81632D-01 -3.65212D-01 5.74482D-01 -2.57014D-01 -2.28542D-01 3.28941D-01
23 6.28006D-01 1.03964D-01 1.22668D+00 -2.42786D+00 -3.17000D-01 6.53649D-01 -5.23499D-01 2.50452D-01 3.81147D-01 -1.58771D-01
24 1.86264D-01 2.86854D-01 4.27461D-01 -3.85409D-01 -1.67350D+00 -3.26437D-01 2.91268D-01 8.55872D-02 5.85904D-01 -4.70899D-01
25 4.26635D-01 -1.46515D-01 -4.49512D-01 -5.47745D-01 -1.59795D-01 8.86068D-03 3.79378D-02 2.54633D-02 -2.90587D-02 2.94965D-03
26 8.82602D-01 -3.08503D-01 -5.43851D-01 -7.03098D-01 -2.11735D-01 1.78887D-02 3.51205D-02 1.71015D-02 4.69032D-02 7.24031D-02
27 -4.56460D-01 -4.38675D-02 -1.92951D-02 1.78896D-01 -4.95826D-02 4.31002D-02 -4.94728D-02 5.94551D-02 -3.05888D-02 -5.76069D-02
21 22 23 24 25 26 27
----- ----- ----- ----- -----
21 3.96330D+00
22 4.88154D-01 4.43578D+00
23 -4.15334D-01 -1.44562D+00 1.69121D+00
24 -4.62272D-01 -6.33943D-01 2.87957D-01 1.12115D+00
25 -1.77784D-02 -1.58564D-02 2.76520D-02 3.64387D-04 5.51381D+00
26 9.70498D-03 1.11268D-01 1.91954D-02 4.16826D-03 -8.69529D-01 4.71332D+02
27 -3.72058D-02 -4.87434D-02 2.37933D-02 4.16376D-03 -8.03498D+00 8.94500D+01 5.91507D+01
center of mass
--------------
x = -0.06942074 y = 0.01086533 z = -0.07244362
moments of inertia (a.u.)
------------------
1385.304832491716 -439.798785678430 30.280354705175
-439.798785678430 2575.284540705707 55.108002768770
30.280354705175 55.108002768770 2531.712912745997
Rotational Constants
--------------------
A= 0.048597 cm-1 ( 0.069918 K)
B= 0.023851 cm-1 ( 0.034316 K)
C= 0.022055 cm-1 ( 0.031732 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 19.517 kcal/mol ( 0.031102 au)
Thermal correction to Energy = 25.564 kcal/mol ( 0.040739 au)
Thermal correction to Enthalpy = 26.156 kcal/mol ( 0.041682 au)
Total Entropy = 100.389 cal/mol-K
- Translational = 41.734 cal/mol-K (mol. weight = 197.8712)
- Rotational = 30.510 cal/mol-K (symmetry # = 1)
- Vibrational = 28.145 cal/mol-K
Cv (constant volume heat capacity) = 31.575 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 25.616 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 -0.05021 0.03909 -0.01071 -0.06519 -0.01983 -0.00502
2 0.00012 -0.12208 -0.03596 0.01068 -0.02772 0.01864
3 0.05812 0.04272 -0.03464 0.06244 -0.06165 -0.02514
4 -0.02594 0.02143 -0.00303 -0.04037 -0.04971 0.00666
5 -0.00866 -0.08665 -0.02365 0.01587 -0.02678 -0.03068
6 0.05115 0.02943 -0.04638 0.04636 -0.04684 -0.00001
7 0.02604 0.04245 0.00334 -0.05018 -0.06810 0.01192
8 -0.03122 -0.06647 -0.00748 0.04279 -0.03472 -0.08499
9 0.04475 0.04632 -0.03458 0.06263 -0.05516 -0.03523
10 -0.02600 0.03145 -0.00476 -0.05110 -0.04191 0.00328
11 0.01723 -0.04767 -0.02864 -0.02692 -0.00856 -0.03188
12 -0.00742 0.03799 -0.05175 0.03945 -0.01296 -0.02967
13 -0.03421 0.00767 -0.00225 -0.02765 -0.05485 0.00933
14 0.02697 -0.02260 -0.02824 -0.04501 -0.00019 -0.04298
15 -0.02039 0.01972 -0.06860 0.01640 0.00975 0.00420
16 -0.08773 -0.02523 -0.00688 -0.00549 -0.04464 0.00770
17 0.04074 -0.05135 -0.04170 -0.05830 0.00226 0.00697
18 0.00762 -0.00668 -0.08334 -0.00409 0.01035 0.06309
19 0.00692 -0.01025 0.00871 0.00157 -0.09618 0.02509
20 0.00197 0.00898 -0.00832 -0.01696 -0.00764 -0.11255
21 -0.00928 0.00616 -0.07685 0.00497 0.01231 0.03375
22 -0.03370 0.02538 -0.00519 -0.04649 -0.04147 0.00350
23 0.05284 0.01083 -0.03443 -0.08671 0.01720 -0.03854
24 -0.07955 0.03424 -0.06946 0.01568 0.03954 -0.03754
25 0.03185 0.06552 0.00050 -0.07347 -0.05409 0.00554
26 -0.02781 -0.07053 -0.01015 0.03890 -0.03367 -0.07573
27 0.03058 0.06442 -0.02344 0.07805 -0.05904 -0.07452
7 8 9 10 11 12
P.Frequency 34.54 54.09 113.57 192.62 211.48 244.34
1 0.01795 0.06651 0.01597 -0.05440 -0.09356 -0.05588
2 0.12911 -0.05108 -0.07448 -0.02484 0.00250 -0.01386
3 -0.04429 -0.04508 -0.01624 0.02850 -0.01342 0.03836
4 0.00622 0.00198 -0.05048 -0.05331 -0.05799 0.03485
5 0.00449 0.00396 -0.03949 -0.01771 0.00336 -0.00965
6 0.04019 -0.04626 -0.00402 0.02408 -0.03485 -0.00589
7 -0.03455 -0.09080 -0.00719 -0.12429 0.05981 -0.02833
8 -0.12760 0.07632 -0.06524 -0.02262 0.00360 -0.00801
9 -0.05506 -0.01444 -0.01341 0.00458 -0.02077 -0.01675
10 0.00552 0.00916 -0.03365 0.00357 -0.01486 0.02653
11 -0.01238 -0.01869 0.06172 -0.00139 0.01445 -0.02786
12 0.06196 0.07999 0.01561 0.00507 -0.03486 -0.05570
13 0.00188 0.00431 -0.00817 0.00949 -0.00576 0.01495
14 -0.00405 -0.00726 0.04026 -0.00324 -0.00065 -0.01590
15 0.01385 0.03091 0.00878 -0.00695 -0.00610 -0.02546
16 -0.02890 -0.06296 0.05314 0.06373 -0.03801 -0.04245
17 -0.04096 -0.01964 0.05246 -0.00634 -0.01677 0.04216
18 -0.02221 0.03018 0.01472 -0.02261 -0.01689 0.05140
19 0.02671 0.07011 0.05185 0.01849 0.08117 0.01979
20 0.04795 0.00512 0.05804 -0.02235 -0.01769 0.03302
21 -0.00662 0.02518 0.00031 -0.00015 0.00845 -0.06072
22 0.00179 -0.00088 -0.04709 0.05213 0.02619 0.02567
23 -0.00168 0.00854 -0.05070 0.06877 0.02238 -0.03847
24 0.00863 -0.03405 -0.00742 -0.01322 0.07309 0.04243
25 -0.02992 -0.09180 0.08446 -0.30434 0.27341 -0.47273
26 -0.10608 0.06452 -0.06328 -0.01498 -0.00601 0.01070
27 -0.14546 0.03510 -0.01817 -0.03836 0.03097 -0.11778
13 14 15 16 17 18
P.Frequency 267.21 299.92 350.94 397.60 418.89 464.80
1 -0.07597 0.09240 0.00219 -0.09042 0.01997 0.02793
2 0.02011 0.02177 -0.03313 0.03525 0.02843 0.05655
3 -0.01681 -0.03404 0.02239 -0.00389 -0.02179 -0.10752
4 -0.03878 -0.04014 -0.04167 0.04042 0.01516 -0.05375
5 -0.00756 -0.00315 0.02869 -0.04808 -0.02932 -0.04081
6 -0.02212 0.04171 0.00501 -0.01877 0.01458 -0.00047
7 0.01952 -0.07682 0.01389 -0.05499 -0.06755 0.09021
8 0.01431 0.00808 -0.01378 0.01371 0.00750 0.02788
9 -0.00363 0.04888 -0.03016 0.01204 0.04404 0.09198
10 0.02148 0.00229 0.03313 0.07184 0.01074 0.00155
11 -0.05162 0.00164 0.07146 -0.07247 0.01186 -0.03431
12 0.02689 -0.00953 0.00179 0.04699 -0.17846 0.01213
13 0.01347 0.00853 0.04277 0.01594 0.00354 -0.01964
14 -0.04674 -0.01323 0.02143 -0.00268 0.00700 -0.03457
15 0.01406 -0.02968 0.00293 0.00462 -0.02880 -0.00495
16 0.02222 -0.02398 -0.04332 -0.00275 -0.00675 0.00224
17 -0.02808 0.04586 0.01118 0.07271 -0.03912 0.02074
18 0.08054 0.00362 -0.03632 -0.05720 0.01074 -0.01312
19 -0.03281 -0.00798 -0.03561 -0.00131 0.01322 0.00315
20 0.06170 -0.02988 0.00943 0.00459 0.04484 0.00738
21 -0.01933 -0.06617 0.06380 0.04250 0.06195 0.01403
22 0.04879 0.04646 0.08280 -0.01080 -0.00698 0.00970
23 -0.00269 -0.02244 -0.06551 -0.02120 -0.00274 -0.00228
24 -0.05130 0.02702 -0.02718 0.00058 -0.00888 -0.00099
25 0.29943 0.38500 -0.10245 0.21099 0.07920 -0.48395
26 -0.00392 -0.01774 0.00302 -0.01625 -0.01486 0.01425
27 0.08808 0.17843 -0.10937 0.15529 0.14545 0.13107
19 20 21 22 23 24
P.Frequency 524.56 599.04 714.71 762.67 823.92 1077.16
1 -0.06017 0.00713 -0.00227 -0.00893 0.01180 -0.00962
2 0.03643 -0.00270 -0.00328 -0.02414 -0.00850 -0.01700
3 -0.03790 0.01119 -0.00123 -0.00776 0.00539 -0.04291
4 0.04826 0.04691 -0.00079 0.00875 -0.00900 -0.00731
5 -0.05269 -0.00225 0.01512 0.07123 0.03054 -0.00289
6 -0.02623 -0.00934 -0.01621 -0.06948 -0.01142 0.02856
7 -0.01919 -0.00411 -0.00682 -0.02494 -0.00071 0.00616
8 0.00099 -0.00709 -0.02481 -0.10647 -0.02314 0.02424
9 0.05681 0.00036 0.03448 0.14908 0.02956 0.00984
10 -0.04450 -0.18102 0.00476 -0.00204 0.05829 -0.08621
11 0.12307 -0.03027 0.01435 -0.00940 -0.07849 -0.10847
12 0.03982 0.00186 -0.05636 0.01714 -0.02108 -0.01855
13 0.00659 -0.09920 0.03322 0.05442 -0.18903 0.14650
14 0.12561 -0.07202 -0.06896 -0.02110 0.15046 0.13402
15 0.03127 0.00038 0.25383 -0.06924 0.04954 0.02712
16 -0.00647 0.00392 -0.00623 -0.00137 0.00936 -0.00345
17 -0.03050 0.02842 0.01227 0.00070 -0.00610 0.00241
18 0.01428 -0.01511 -0.02342 0.00387 0.00044 -0.00319
19 -0.01014 0.00730 0.00159 -0.00244 0.00886 -0.00262
20 -0.02304 0.01981 0.00007 0.00244 -0.00519 0.00046
21 -0.02729 0.02448 -0.02638 0.00913 -0.00472 0.00231
22 0.02805 0.05986 -0.00408 -0.00723 0.02271 0.00184
23 -0.01416 -0.00307 0.00420 0.00447 -0.01797 -0.00280
24 -0.00534 -0.00655 -0.01167 0.00432 -0.00616 -0.00118
25 -0.04116 0.05158 0.00123 0.02711 0.01504 0.05703
26 -0.02259 -0.00208 -0.01442 -0.05072 0.00295 0.09992
27 0.16424 -0.01914 -0.00845 -0.08713 -0.08586 -0.33807
25 26 27
P.Frequency 1141.22 1261.53 3704.10
1 0.02729 -0.07383 0.00004
2 0.00843 -0.09934 0.00005
3 0.05425 -0.14365 0.00035
4 -0.01410 0.03791 0.00002
5 0.02832 0.06047 0.00067
6 -0.02434 0.07400 -0.00035
7 0.01088 0.00051 -0.00026
8 -0.04108 -0.01285 0.05831
9 -0.05336 -0.01829 0.01285
10 -0.04124 0.01104 -0.00032
11 -0.05783 0.00670 -0.00031
12 -0.00684 -0.00044 0.00014
13 0.05932 -0.02007 0.00038
14 0.06608 -0.01643 0.00041
15 0.01143 -0.00099 0.00015
16 -0.00097 0.00052 -0.00001
17 0.00051 0.00013 -0.00001
18 -0.00085 -0.00005 -0.00001
19 -0.00098 0.00044 -0.00002
20 -0.00019 0.00013 -0.00002
21 0.00089 -0.00021 -0.00000
22 0.00076 0.00050 -0.00003
23 -0.00145 0.00037 -0.00001
24 -0.00053 0.00004 -0.00000
25 -0.16918 -0.02578 0.00575
26 -0.20966 -0.07048 -0.94603
27 0.74775 0.24904 -0.20154
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.012 -0.030 -0.007
2 0.000 || 0.037 -0.032 0.008
3 0.000 || 0.008 -0.009 -0.026
4 0.000 || -0.027 0.009 0.025
5 0.000 || 0.055 0.025 0.045
6 0.000 || 0.001 0.082 0.045
7 34.545 || 0.020 0.137 0.097
8 54.091 || -0.076 0.097 -0.007
9 113.569 || -0.080 0.013 -0.024
10 192.621 || 0.756 0.087 -0.025
11 211.485 || -0.063 -0.098 -0.045
12 244.340 || 0.438 -0.061 0.018
13 267.213 || -0.089 -0.175 -0.084
14 299.918 || 0.073 -0.255 0.457
15 350.935 || 0.975 0.185 0.145
16 397.600 || 0.629 -0.503 0.090
17 418.890 || 0.269 -0.218 -0.006
18 464.804 || -1.872 -0.855 0.157
19 524.557 || 1.086 0.647 0.093
20 599.040 || 1.115 0.247 -0.120
21 714.714 || 0.392 -0.493 1.789
22 762.669 || 1.227 1.051 -2.222
23 823.924 || -1.588 1.805 0.036
24 1077.159 || -2.999 -2.049 -0.349
25 1141.218 || 0.553 0.397 0.510
26 1261.534 || 0.911 0.287 1.639
27 3704.100 || 0.346 1.659 -0.269
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000047 0.001 0.046 0.006
2 0.000 || 0.000106 0.002 0.103 0.014
3 0.000 || 0.000036 0.001 0.035 0.005
4 0.000 || 0.000062 0.001 0.060 0.008
5 0.000 || 0.000243 0.006 0.237 0.032
6 0.000 || 0.000379 0.009 0.369 0.050
7 34.545 || 0.001233 0.028 1.202 0.161
8 54.091 || 0.000663 0.015 0.646 0.087
9 113.569 || 0.000311 0.007 0.303 0.041
10 192.621 || 0.025131 0.580 24.499 3.285
11 211.485 || 0.000683 0.016 0.666 0.089
12 244.340 || 0.008491 0.196 8.278 1.110
13 267.213 || 0.001976 0.046 1.926 0.258
14 299.918 || 0.012119 0.280 11.814 1.584
15 350.935 || 0.043572 1.005 42.476 5.695
16 397.600 || 0.028489 0.657 27.772 3.724
17 418.890 || 0.005216 0.120 5.085 0.682
18 464.804 || 0.184635 4.260 179.991 24.133
19 524.557 || 0.069615 1.606 67.865 9.099
20 599.040 || 0.057155 1.319 55.718 7.470
21 714.714 || 0.155887 3.596 151.966 20.375
22 762.669 || 0.327080 7.546 318.853 42.751
23 823.924 || 0.250618 5.782 244.315 32.757
24 1077.159 || 0.577128 13.315 562.613 75.433
25 1141.218 || 0.031373 0.724 30.584 4.101
26 1261.534 || 0.155934 3.598 152.013 20.381
27 3704.100 || 0.127551 2.943 124.343 16.671
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 434.9s wall: 533.5s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
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 8.000 1.576
2 16.000 2.023
3 8.000 1.576
4 8.000 1.576
5 6.000 2.096
6 17.000 1.750
7 17.000 1.750
8 17.000 1.750
9 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.71343990 -2.08896091 -2.24489925 1.576
2 -3.62283082 -0.75218100 -0.12926426 2.023
3 -4.04038845 -2.43082974 2.39643650 1.576
4 -0.31885483 -1.52508087 -0.47439839 1.576
5 1.39714162 0.31901424 -0.17609132 2.096
6 0.90553959 2.91692367 -2.39308681 1.750
7 1.35300165 1.65809702 3.00026981 1.750
8 4.44738261 -1.04876264 -0.74765599 1.750
9 -4.02287665 -4.21845492 1.97231810 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 77, 0 ) 0
2 ( 55, 0 ) 0
3 ( 67, 0 ) 0
4 ( 39, 0 ) 0
5 ( 33, 0 ) 0
6 ( 87, 0 ) 0
7 ( 88, 0 ) 0
8 ( 90, 0 ) 0
9 ( 62, 0 ) 0
number of -cosmo- surface points = 598
molecular surface = 150.564 angstrom**2
molecular volume = 87.231 angstrom**3
G(cav/disp) = 1.613 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 98
Alpha electrons : 49
Beta electrons : 49
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: 274
number of shells: 110
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 14.0 434
S 1.00 88 14.0 590
C 0.70 49 14.0 434
Cl 1.00 88 16.0 590
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
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: ovc theory=dft xc=b3lyp formula=H1S1C1O3Cl3 charge=0 mult=1
Time after variat. SCF: 785.4
Time prior to 1st pass: 785.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.86 45864546
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -2043.3162900251 -2.83D+03 1.63D-07 4.30D-10 786.4
d= 0,ls=0.0,diis 2 -2043.3162900249 1.76D-10 1.09D-07 2.37D-09 787.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.86 45862122
Stack Space remaining (MW): 45.87 45873556
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -2043.3312603990 -1.50D-02 1.58D-03 7.50D-03 789.2
d= 0,ls=0.0,diis 2 -2043.3327689036 -1.51D-03 2.36D-04 7.74D-03 790.9
d= 0,ls=0.0,diis 3 -2043.3333042011 -5.35D-04 1.29D-04 2.24D-03 792.7
d= 0,ls=0.0,diis 4 -2043.3334820785 -1.78D-04 4.10D-05 1.68D-04 794.4
d= 0,ls=0.0,diis 5 -2043.3334924154 -1.03D-05 1.85D-05 5.96D-05 796.2
d= 0,ls=0.0,diis 6 -2043.3334977776 -5.36D-06 6.10D-06 2.27D-06 797.9
d= 0,ls=0.0,diis 7 -2043.3334979366 -1.59D-07 2.44D-06 8.18D-07 799.7
Total DFT energy = -2043.333497936632
One electron energy = -4377.372920193787
Coulomb energy = 1693.311873701329
Exchange-Corr. energy = -142.021108444449
Nuclear repulsion energy = 782.719967801764
Numeric. integr. density = 97.999999334236
Total iterative time = 14.3s
COSMO solvation results
-----------------------
gas phase energy = -2043.3162900249
sol phase energy = -2043.3334979366
(electrostatic) solvation energy = 0.0172079117 ( 10.80 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 24 Occ=2.000000D+00 E=-6.091050D+00
MO Center= -1.9D+00, -4.0D-01, -6.8D-02, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.680358 2 S py 37 0.364422 2 S py
41 0.189897 2 S pz
Vector 25 Occ=2.000000D+00 E=-1.169654D+00
MO Center= -1.6D+00, -8.9D-01, -8.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.333207 2 S s 6 0.275285 1 O s
72 0.260278 3 O s 101 0.244856 4 O s
33 -0.184147 2 S s 10 0.178296 1 O s
76 0.164163 3 O s 105 0.156951 4 O s
Vector 26 Occ=2.000000D+00 E=-1.112536D+00
MO Center= -5.3D-01, -6.4D-01, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.415439 4 O s 105 0.268699 4 O s
130 0.227711 5 C s 72 -0.193728 3 O s
6 -0.173723 1 O s
Vector 27 Occ=2.000000D+00 E=-1.072685D+00
MO Center= -2.2D+00, -1.2D+00, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.414241 3 O s 6 -0.357783 1 O s
76 0.251600 3 O s 10 -0.202301 1 O s
Vector 28 Occ=2.000000D+00 E=-9.215595D-01
MO Center= 9.7D-01, 2.9D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.354354 8 Cl s 195 0.305233 7 Cl s
158 0.302046 6 Cl s 130 0.268959 5 C s
101 -0.202859 4 O s 231 -0.200971 8 Cl s
194 -0.171218 7 Cl s 157 -0.169826 6 Cl s
Vector 29 Occ=2.000000D+00 E=-8.562743D-01
MO Center= 1.5D+00, 1.6D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.547435 8 Cl s 158 -0.317279 6 Cl s
195 -0.314494 7 Cl s 231 -0.301648 8 Cl s
233 0.195682 8 Cl s 157 0.176582 6 Cl s
194 0.174989 7 Cl s 230 -0.166512 8 Cl s
Vector 30 Occ=2.000000D+00 E=-8.500119D-01
MO Center= 6.1D-01, 1.1D+00, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.501408 6 Cl s 195 -0.501239 7 Cl s
157 -0.279104 6 Cl s 194 0.278945 7 Cl s
159 0.194712 6 Cl s 196 -0.194322 7 Cl s
156 -0.154271 6 Cl s 193 0.154168 7 Cl s
Vector 31 Occ=2.000000D+00 E=-7.470927D-01
MO Center= -1.3D+00, -7.8D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.486856 2 S s 33 -0.234811 2 S s
6 -0.222343 1 O s 10 -0.175429 1 O s
232 0.172555 8 Cl s 35 0.151709 2 S s
Vector 32 Occ=2.000000D+00 E=-6.546932D-01
MO Center= -5.1D-01, -5.0D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.320236 5 C s 232 -0.192706 8 Cl s
34 0.170147 2 S s 195 -0.165845 7 Cl s
74 0.163562 3 O py 102 0.152780 4 O px
101 -0.150283 4 O s 158 -0.151004 6 Cl s
Vector 33 Occ=2.000000D+00 E=-5.833532D-01
MO Center= -4.7D-01, -9.2D-02, 5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.288199 5 C s 130 -0.258204 5 C s
158 0.188911 6 Cl s 74 0.174621 3 O py
Vector 34 Occ=2.000000D+00 E=-5.486822D-01
MO Center= -1.3D+00, -6.1D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.254333 1 O s 138 -0.228062 5 C s
34 -0.203987 2 S s 6 0.188237 1 O s
47 0.157125 2 S pz 8 -0.151192 1 O py
Vector 35 Occ=2.000000D+00 E=-5.367574D-01
MO Center= -2.6D-01, -6.0D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.190520 2 S py 243 0.182087 8 Cl px
131 -0.176680 5 C px 103 0.175487 4 O py
233 0.171605 8 Cl s
Vector 36 Occ=2.000000D+00 E=-5.198033D-01
MO Center= 2.9D-01, 2.2D-01, -1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.228816 5 C pz 104 0.195818 4 O pz
170 0.184598 6 Cl py 108 0.172988 4 O pz
208 -0.157079 7 Cl pz
Vector 37 Occ=2.000000D+00 E=-4.990982D-01
MO Center= -9.9D-01, -6.4D-01, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.218264 2 S py 75 0.214705 3 O pz
79 0.167409 3 O pz 76 0.161831 3 O s
243 -0.154447 8 Cl px
Vector 38 Occ=2.000000D+00 E=-4.558041D-01
MO Center= -6.1D-01, -4.9D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.245169 5 C s 105 -0.195859 4 O s
45 0.178205 2 S px 243 -0.170751 8 Cl px
208 0.164712 7 Cl pz 73 0.155174 3 O px
Vector 39 Occ=2.000000D+00 E=-4.396291D-01
MO Center= -2.1D+00, -8.3D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.276780 1 O px 11 0.240380 1 O px
46 -0.199897 2 S py 3 0.187730 1 O px
76 0.153041 3 O s
Vector 40 Occ=2.000000D+00 E=-4.123093D-01
MO Center= -9.8D-01, -6.6D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.270832 3 O px 77 0.253103 3 O px
69 0.186307 3 O px 138 0.150949 5 C s
Vector 41 Occ=2.000000D+00 E=-3.944281D-01
MO Center= -5.2D-01, -4.3D-01, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.219873 5 C s 244 -0.199016 8 Cl py
9 -0.167626 1 O pz 13 -0.156229 1 O pz
169 -0.156396 6 Cl px
Vector 42 Occ=2.000000D+00 E=-3.746792D-01
MO Center= 5.6D-01, -1.4D-01, 4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.317333 7 Cl px 245 0.213833 8 Cl pz
243 0.206177 8 Cl px 197 -0.199223 7 Cl px
209 0.197339 7 Cl px 203 0.150083 7 Cl px
Vector 43 Occ=2.000000D+00 E=-3.690877D-01
MO Center= -6.4D-02, -9.0D-02, -6.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.281193 6 Cl px 245 -0.196348 8 Cl pz
172 0.179235 6 Cl px 244 0.176847 8 Cl py
160 -0.175656 6 Cl px
Vector 44 Occ=2.000000D+00 E=-3.649030D-01
MO Center= 4.5D-01, 8.8D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.354992 7 Cl py 170 0.291183 6 Cl py
198 -0.221529 7 Cl py 210 0.214662 7 Cl py
171 0.205685 6 Cl pz 161 -0.181775 6 Cl py
173 0.174036 6 Cl py 204 0.167015 7 Cl py
138 -0.154830 5 C s
Vector 45 Occ=2.000000D+00 E=-3.503543D-01
MO Center= 1.4D-01, -1.4D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.243582 7 Cl pz 104 0.231384 4 O pz
108 0.229465 4 O pz 245 0.226382 8 Cl pz
171 0.216008 6 Cl pz 100 0.160036 4 O pz
199 -0.155816 7 Cl pz 248 0.155471 8 Cl pz
Vector 46 Occ=2.000000D+00 E=-3.351411D-01
MO Center= 1.2D+00, 3.5D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.379426 8 Cl py 169 -0.314711 6 Cl px
206 -0.281089 7 Cl px 247 0.252194 8 Cl py
235 -0.233413 8 Cl py 172 -0.213200 6 Cl px
160 0.193915 6 Cl px 209 -0.187976 7 Cl px
241 0.177444 8 Cl py 197 0.172975 7 Cl px
Vector 47 Occ=2.000000D+00 E=-3.305618D-01
MO Center= -7.6D-02, 1.3D-02, -7.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205761 2 S s 207 -0.202640 7 Cl py
169 0.199000 6 Cl px 12 -0.171648 1 O py
8 -0.167408 1 O py 243 0.167214 8 Cl px
206 -0.159894 7 Cl px 245 0.159910 8 Cl pz
Vector 48 Occ=2.000000D+00 E=-3.276456D-01
MO Center= -2.0D-01, 3.5D-02, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.225103 7 Cl px 35 0.171482 2 S s
8 -0.169896 1 O py 169 -0.169104 6 Cl px
12 -0.167688 1 O py 170 -0.159073 6 Cl py
209 0.158389 7 Cl px
Vector 49 Occ=2.000000D+00 E=-3.218214D-01
MO Center= 1.0D+00, 7.4D-01, 3.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.302702 8 Cl pz 207 0.285432 7 Cl py
171 -0.271898 6 Cl pz 248 0.211328 8 Cl pz
210 0.197948 7 Cl py 170 -0.195970 6 Cl py
174 -0.190396 6 Cl pz 206 -0.190453 7 Cl px
236 -0.184417 8 Cl pz 198 -0.174544 7 Cl py
Vector 50 Occ=0.000000D+00 E=-7.922485D-02
MO Center= -1.2D+00, -8.7D-02, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.739449 5 C s 175 -0.811908 6 Cl s
212 -0.757490 7 Cl s 48 -0.697083 2 S px
45 -0.496130 2 S px 140 0.440847 5 C py
80 -0.313035 3 O s 109 0.281814 4 O s
215 0.252957 7 Cl pz 134 0.248651 5 C s
Vector 51 Occ=0.000000D+00 E=-6.790117D-02
MO Center= 9.6D-01, 2.5D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.539788 5 C s 249 -1.409561 8 Cl s
175 -1.177726 6 Cl s 212 -1.163702 7 Cl s
134 0.654179 5 C s 139 0.578044 5 C px
130 0.482323 5 C s 140 0.416373 5 C py
250 0.416231 8 Cl px 215 0.396718 7 Cl pz
Vector 52 Occ=0.000000D+00 E=-3.322713D-02
MO Center= -7.6D-01, -1.1D-01, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.094412 7 Cl s 50 0.771652 2 S pz
141 -0.744163 5 C pz 14 0.675014 1 O s
80 -0.462638 3 O s 51 -0.455848 2 S s
249 -0.428082 8 Cl s 138 -0.413651 5 C s
137 -0.377486 5 C pz 47 0.358230 2 S pz
Vector 53 Occ=0.000000D+00 E=-1.704283D-02
MO Center= 3.7D-01, 2.5D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.739673 8 Cl s 175 -1.568452 6 Cl s
139 -1.253304 5 C px 138 1.065736 5 C s
140 1.023993 5 C py 212 -0.868503 7 Cl s
109 -0.717060 4 O s 250 -0.570763 8 Cl px
178 -0.495961 6 Cl pz 177 0.478629 6 Cl py
Vector 54 Occ=0.000000D+00 E=-5.329641D-03
MO Center= -5.5D-01, -5.4D-01, 8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.844141 7 Cl s 268 -0.711711 9 H s
80 0.685212 3 O s 138 -0.684227 5 C s
215 -0.559478 7 Cl pz 141 -0.503393 5 C pz
50 -0.426867 2 S pz 109 0.426542 4 O s
175 -0.390317 6 Cl s 137 -0.338761 5 C pz
Vector 55 Occ=0.000000D+00 E= 9.140370D-04
MO Center= -1.3D+00, -4.5D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.235350 8 Cl s 212 1.142215 7 Cl s
14 -0.989663 1 O s 139 0.878405 5 C px
51 0.842775 2 S s 138 0.843532 5 C s
268 0.757671 9 H s 141 -0.739090 5 C pz
50 -0.614136 2 S pz 140 -0.555556 5 C py
Vector 56 Occ=0.000000D+00 E= 1.631123D-02
MO Center= 4.7D-01, 2.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.117950 8 Cl s 139 -2.555345 5 C px
51 -1.673758 2 S s 140 1.642439 5 C py
175 -1.467195 6 Cl s 250 -1.234728 8 Cl px
212 -1.125926 7 Cl s 134 1.114572 5 C s
52 -0.791749 2 S px 53 -0.552223 2 S py
Vector 57 Occ=0.000000D+00 E= 3.221788D-02
MO Center= -8.8D-01, 1.7D-02, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.981038 5 C s 175 -1.547489 6 Cl s
212 -1.545942 7 Cl s 139 -1.313709 5 C px
52 -1.303706 2 S px 249 0.950020 8 Cl s
140 0.918343 5 C py 35 0.841278 2 S s
250 -0.687761 8 Cl px 109 -0.678208 4 O s
Vector 58 Occ=0.000000D+00 E= 3.496200D-02
MO Center= -1.1D+00, -9.7D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.652072 2 S s 268 -1.288118 9 H s
139 -1.268476 5 C px 35 1.209189 2 S s
249 1.202117 8 Cl s 175 -0.993949 6 Cl s
80 -0.878362 3 O s 49 -0.842128 2 S py
14 -0.818287 1 O s 178 -0.578470 6 Cl pz
Vector 59 Occ=0.000000D+00 E= 4.755928D-02
MO Center= 6.4D-01, 9.1D-02, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.293479 7 Cl s 138 -1.697118 5 C s
215 -1.398837 7 Cl pz 139 1.390143 5 C px
141 -1.073348 5 C pz 175 -1.062945 6 Cl s
249 -0.842180 8 Cl s 178 -0.706163 6 Cl pz
213 -0.642939 7 Cl px 54 -0.534107 2 S pz
Vector 60 Occ=0.000000D+00 E= 5.789543D-02
MO Center= -5.8D-02, 5.6D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.727807 2 S s 249 -1.654088 8 Cl s
139 1.609519 5 C px 212 1.600938 7 Cl s
138 -1.378804 5 C s 175 1.339759 6 Cl s
177 -1.124307 6 Cl py 52 -0.985961 2 S px
48 0.923297 2 S px 268 -0.883391 9 H s
Vector 61 Occ=0.000000D+00 E= 6.200389D-02
MO Center= 4.1D-01, -7.3D-02, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.712472 5 C s 51 -4.713558 2 S s
139 -3.275970 5 C px 52 -2.091131 2 S px
175 -1.791969 6 Cl s 212 -1.459354 7 Cl s
14 0.955037 1 O s 80 0.958724 3 O s
250 0.957432 8 Cl px 249 0.894637 8 Cl s
Vector 62 Occ=0.000000D+00 E= 7.109098D-02
MO Center= -5.9D-01, -3.7D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.955150 2 S s 53 -1.496275 2 S py
138 -1.384002 5 C s 249 1.061262 8 Cl s
175 -1.020613 6 Cl s 212 0.903717 7 Cl s
141 -0.824528 5 C pz 139 -0.796914 5 C px
268 -0.768613 9 H s 48 0.639836 2 S px
Vector 63 Occ=0.000000D+00 E= 7.709802D-02
MO Center= -3.5D-03, 3.1D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.536703 5 C s 140 3.709603 5 C py
175 -3.427954 6 Cl s 212 -2.796459 7 Cl s
51 -1.557541 2 S s 178 -1.478610 6 Cl pz
215 1.404713 7 Cl pz 134 -1.195406 5 C s
54 -1.051604 2 S pz 141 0.687135 5 C pz
Vector 64 Occ=0.000000D+00 E= 8.452667D-02
MO Center= -7.7D-01, 1.0D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.161633 2 S s 175 -2.055082 6 Cl s
140 1.978797 5 C py 53 -1.934657 2 S py
54 1.704439 2 S pz 268 -1.694132 9 H s
14 -1.591930 1 O s 50 -1.211308 2 S pz
141 -1.155301 5 C pz 134 -0.818186 5 C s
Vector 65 Occ=0.000000D+00 E= 9.634539D-02
MO Center= -3.4D-02, -1.3D-03, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.973423 5 C s 51 -5.195391 2 S s
175 -3.422705 6 Cl s 212 -3.049944 7 Cl s
52 -2.739678 2 S px 140 2.150629 5 C py
80 1.617563 3 O s 251 -1.388819 8 Cl py
177 1.272953 6 Cl py 215 1.137842 7 Cl pz
Vector 66 Occ=0.000000D+00 E= 1.001095D-01
MO Center= 8.5D-02, -3.9D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.130656 2 S s 141 4.525062 5 C pz
212 -4.407435 7 Cl s 175 2.986546 6 Cl s
139 1.715496 5 C px 268 -1.723200 9 H s
14 -1.699232 1 O s 53 -1.124530 2 S py
213 -0.913048 7 Cl px 80 -0.897452 3 O s
Vector 67 Occ=0.000000D+00 E= 1.038490D-01
MO Center= 9.0D-01, -5.3D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.813017 5 C s 249 -8.064236 8 Cl s
212 -6.845242 7 Cl s 139 6.710315 5 C px
175 -3.251033 6 Cl s 141 2.574747 5 C pz
140 2.318188 5 C py 215 2.003446 7 Cl pz
250 1.859757 8 Cl px 252 -1.633426 8 Cl pz
Vector 68 Occ=0.000000D+00 E= 1.067640D-01
MO Center= 7.8D-01, 3.1D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -7.133722 8 Cl s 139 6.827677 5 C px
51 6.079255 2 S s 175 -6.081372 6 Cl s
138 5.642469 5 C s 141 -5.281043 5 C pz
140 2.844079 5 C py 52 1.868029 2 S px
54 1.771749 2 S pz 251 -1.712797 8 Cl py
Vector 69 Occ=0.000000D+00 E= 1.133016D-01
MO Center= 1.4D+00, 5.6D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.743844 5 C s 175 -6.356693 6 Cl s
212 -3.901251 7 Cl s 140 2.985272 5 C py
139 -2.680674 5 C px 177 1.822010 6 Cl py
215 1.825808 7 Cl pz 178 -1.811505 6 Cl pz
250 1.270252 8 Cl px 51 -1.165100 2 S s
Vector 70 Occ=0.000000D+00 E= 1.195120D-01
MO Center= 3.5D-01, 9.0D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.252544 5 C s 212 -9.653452 7 Cl s
141 6.132238 5 C pz 249 -3.526501 8 Cl s
214 2.739146 7 Cl py 139 2.220399 5 C px
51 2.050301 2 S s 178 -2.031985 6 Cl pz
215 1.716903 7 Cl pz 177 -1.375211 6 Cl py
Vector 71 Occ=0.000000D+00 E= 1.229509D-01
MO Center= 4.0D-01, 4.3D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 18.593845 5 C s 212 -8.894532 7 Cl s
175 -8.788853 6 Cl s 51 4.845131 2 S s
140 4.695933 5 C py 249 -4.417236 8 Cl s
215 2.713050 7 Cl pz 177 2.337956 6 Cl py
213 1.735774 7 Cl px 80 -1.720078 3 O s
Vector 72 Occ=0.000000D+00 E= 1.292294D-01
MO Center= 2.4D-02, 5.6D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.044385 6 Cl s 138 8.876532 5 C s
140 4.514542 5 C py 139 -3.838599 5 C px
212 -3.636868 7 Cl s 176 2.570105 6 Cl px
141 -2.471350 5 C pz 53 2.197007 2 S py
249 1.922707 8 Cl s 268 1.829059 9 H s
Vector 73 Occ=0.000000D+00 E= 1.405415D-01
MO Center= 1.4D-01, -3.0D-01, -6.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.369000 5 C s 249 -15.348242 8 Cl s
212 -6.370696 7 Cl s 139 6.250989 5 C px
175 -5.974799 6 Cl s 250 3.873651 8 Cl px
140 -3.460340 5 C py 109 -2.536568 4 O s
51 -1.987743 2 S s 177 1.935923 6 Cl py
Vector 74 Occ=0.000000D+00 E= 1.460148D-01
MO Center= 1.1D+00, -4.0D-02, 9.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.945826 8 Cl s 138 -4.741714 5 C s
250 -3.102030 8 Cl px 175 -2.813688 6 Cl s
233 -2.466241 8 Cl s 251 1.870946 8 Cl py
139 -1.823845 5 C px 159 1.247464 6 Cl s
140 1.227425 5 C py 51 -1.123882 2 S s
Vector 75 Occ=0.000000D+00 E= 1.516147D-01
MO Center= -3.5D-01, -2.1D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -7.270962 8 Cl s 138 6.797792 5 C s
139 4.150551 5 C px 175 3.782415 6 Cl s
14 2.932897 1 O s 51 -2.907622 2 S s
140 -2.170461 5 C py 212 -2.074455 7 Cl s
35 -2.059062 2 S s 178 1.924399 6 Cl pz
Vector 76 Occ=0.000000D+00 E= 1.760724D-01
MO Center= -6.0D-01, 7.2D-02, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 12.592576 7 Cl s 249 -8.284145 8 Cl s
141 -7.263639 5 C pz 175 -6.460733 6 Cl s
139 4.492772 5 C px 51 -4.254846 2 S s
215 -3.547519 7 Cl pz 138 2.481893 5 C s
196 -2.477145 7 Cl s 140 -2.158376 5 C py
Vector 77 Occ=0.000000D+00 E= 1.858120D-01
MO Center= -1.3D+00, -1.1D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.550602 5 C s 249 -11.401083 8 Cl s
212 -6.814962 7 Cl s 175 -5.464188 6 Cl s
139 4.739688 5 C px 140 3.359103 5 C py
51 -3.321343 2 S s 250 2.669436 8 Cl px
35 -2.429495 2 S s 109 -2.298551 4 O s
Vector 78 Occ=0.000000D+00 E= 1.921075D-01
MO Center= -7.0D-01, 1.0D-02, 7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -7.718099 6 Cl s 138 7.171515 5 C s
140 6.274712 5 C py 212 -4.058307 7 Cl s
35 -3.196611 2 S s 249 2.675745 8 Cl s
80 2.162658 3 O s 14 2.090940 1 O s
250 -1.776532 8 Cl px 178 -1.699578 6 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.032741D-01
MO Center= -1.7D-01, 1.6D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 39.952524 5 C s 175 -21.560148 6 Cl s
139 -16.441418 5 C px 212 -16.221811 7 Cl s
140 10.355681 5 C py 249 8.808979 8 Cl s
51 -7.650356 2 S s 109 -6.663125 4 O s
178 -4.391368 6 Cl pz 177 4.114256 6 Cl py
Vector 80 Occ=0.000000D+00 E= 2.195179D-01
MO Center= -1.3D+00, -8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 28.850916 5 C s 212 -12.538746 7 Cl s
175 -9.979381 6 Cl s 140 6.545910 5 C py
51 -4.126858 2 S s 215 3.155631 7 Cl pz
35 2.670443 2 S s 249 -2.562589 8 Cl s
178 -1.988405 6 Cl pz 109 -1.932776 4 O s
Vector 81 Occ=0.000000D+00 E= 2.281786D-01
MO Center= -1.3D+00, -9.2D-01, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 30.003552 5 C s 212 -13.225473 7 Cl s
175 -11.351246 6 Cl s 140 5.478342 5 C py
249 -3.932585 8 Cl s 51 -3.786361 2 S s
134 -3.803343 5 C s 215 3.092018 7 Cl pz
141 3.039975 5 C pz 178 -2.374172 6 Cl pz
Vector 82 Occ=0.000000D+00 E= 2.350909D-01
MO Center= -1.6D+00, -4.3D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 27.737072 5 C s 175 -10.643501 6 Cl s
212 -7.884091 7 Cl s 249 -7.901946 8 Cl s
140 5.519606 5 C py 35 3.281743 2 S s
139 2.821481 5 C px 178 -2.188476 6 Cl pz
215 2.109900 7 Cl pz 109 -2.078332 4 O s
Vector 83 Occ=0.000000D+00 E= 2.443678D-01
MO Center= -1.9D+00, -8.8D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.749803 5 C px 249 -5.687207 8 Cl s
138 -5.225713 5 C s 109 4.403558 4 O s
140 -3.842062 5 C py 80 3.781942 3 O s
51 3.614255 2 S s 35 -3.420581 2 S s
134 -3.397649 5 C s 212 3.391450 7 Cl s
Vector 84 Occ=0.000000D+00 E= 2.595027D-01
MO Center= -1.6D+00, -7.1D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.599091 5 C s 249 -16.981412 8 Cl s
139 10.049876 5 C px 250 3.855333 8 Cl px
110 -3.016437 4 O px 140 -2.775682 5 C py
212 -2.193679 7 Cl s 50 2.010408 2 S pz
14 1.947419 1 O s 175 -1.952749 6 Cl s
Vector 85 Occ=0.000000D+00 E= 2.667219D-01
MO Center= -1.6D+00, -3.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.782126 5 C s 51 -10.110554 2 S s
175 -7.020661 6 Cl s 139 -6.926552 5 C px
212 -6.443655 7 Cl s 249 5.873395 8 Cl s
48 -4.782883 2 S px 140 4.423097 5 C py
110 -3.679642 4 O px 109 3.355034 4 O s
Vector 86 Occ=0.000000D+00 E= 2.796366D-01
MO Center= -1.1D+00, -4.8D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -5.539055 8 Cl s 212 5.178611 7 Cl s
139 4.476138 5 C px 109 -4.093243 4 O s
140 -3.905706 5 C py 141 -3.871140 5 C pz
80 3.553754 3 O s 134 3.493917 5 C s
54 2.277096 2 S pz 267 -2.169470 9 H s
Vector 87 Occ=0.000000D+00 E= 2.880846D-01
MO Center= -6.7D-01, -9.6D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.450911 5 C s 175 -9.202291 6 Cl s
141 -8.549581 5 C pz 51 -6.967107 2 S s
212 5.616478 7 Cl s 249 -5.289290 8 Cl s
80 5.022021 3 O s 50 -3.321053 2 S pz
112 2.542953 4 O pz 177 2.267679 6 Cl py
Vector 88 Occ=0.000000D+00 E= 2.906333D-01
MO Center= -1.2D+00, -1.1D+00, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.731952 5 C s 51 -13.036215 2 S s
249 -11.358917 8 Cl s 14 5.939263 1 O s
212 -5.129755 7 Cl s 140 -5.076775 5 C py
52 -3.259882 2 S px 250 3.246555 8 Cl px
53 3.154910 2 S py 109 -2.904982 4 O s
Vector 89 Occ=0.000000D+00 E= 3.025850D-01
MO Center= -6.7D-01, -1.1D-01, -7.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.886024 5 C s 175 -9.942125 6 Cl s
212 -8.780822 7 Cl s 109 -5.583185 4 O s
249 -4.570273 8 Cl s 80 -4.141454 3 O s
50 2.651306 2 S pz 49 -2.460895 2 S py
177 2.387566 6 Cl py 215 2.168369 7 Cl pz
Vector 90 Occ=0.000000D+00 E= 3.136899D-01
MO Center= -1.2D+00, -6.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.234168 5 C s 212 -6.755170 7 Cl s
249 -5.045146 8 Cl s 175 -4.774236 6 Cl s
14 -4.144587 1 O s 109 -3.308812 4 O s
267 3.063941 9 H s 82 2.118844 3 O py
50 -1.971631 2 S pz 10 1.793471 1 O s
Vector 91 Occ=0.000000D+00 E= 3.245261D-01
MO Center= -5.1D-02, -8.9D-04, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.223553 5 C s 175 -13.304265 6 Cl s
212 -8.498626 7 Cl s 80 -5.871083 3 O s
140 5.002457 5 C py 139 -4.753230 5 C px
141 -3.495681 5 C pz 267 3.299897 9 H s
215 3.224100 7 Cl pz 48 -2.690838 2 S px
Vector 92 Occ=0.000000D+00 E= 3.345402D-01
MO Center= 1.0D-01, -2.3D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.105181 8 Cl s 138 -7.558844 5 C s
14 -6.994060 1 O s 139 -6.314692 5 C px
140 5.019130 5 C py 51 4.629312 2 S s
109 3.556702 4 O s 49 -2.914275 2 S py
80 -2.426162 3 O s 52 2.159265 2 S px
Vector 93 Occ=0.000000D+00 E= 3.404770D-01
MO Center= -4.7D-01, -3.2D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.713088 5 C s 80 -8.857413 3 O s
14 6.165855 1 O s 249 -4.559855 8 Cl s
51 4.239312 2 S s 212 -4.193699 7 Cl s
175 -3.997538 6 Cl s 50 3.764334 2 S pz
110 3.028549 4 O px 134 -2.968863 5 C s
Vector 94 Occ=0.000000D+00 E= 3.524796D-01
MO Center= -1.0D-01, 4.7D-01, -8.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 16.737181 5 C s 175 -10.915733 6 Cl s
14 -5.076480 1 O s 212 -4.198222 7 Cl s
139 -4.155452 5 C px 50 -4.024453 2 S pz
140 3.898513 5 C py 80 -3.671968 3 O s
267 3.350708 9 H s 178 -3.088795 6 Cl pz
Vector 95 Occ=0.000000D+00 E= 3.606485D-01
MO Center= -5.3D-02, 3.9D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.649771 5 C s 212 -15.158010 7 Cl s
175 -10.625826 6 Cl s 139 -8.594093 5 C px
109 -8.373573 4 O s 140 7.009571 5 C py
141 5.197868 5 C pz 249 4.016517 8 Cl s
134 -3.814778 5 C s 215 3.757924 7 Cl pz
Vector 96 Occ=0.000000D+00 E= 3.780798D-01
MO Center= 3.2D-01, -4.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.930181 5 C s 51 -6.486924 2 S s
80 5.069816 3 O s 249 -4.800373 8 Cl s
134 3.142820 5 C s 109 -2.696353 4 O s
233 2.708885 8 Cl s 135 -2.284780 5 C px
111 -2.040713 4 O py 139 1.973401 5 C px
Vector 97 Occ=0.000000D+00 E= 3.883674D-01
MO Center= -4.3D-01, 3.0D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.590224 5 C s 134 7.170525 5 C s
212 -6.946181 7 Cl s 249 -4.296979 8 Cl s
80 -3.769596 3 O s 141 3.615321 5 C pz
267 2.510822 9 H s 109 -2.481230 4 O s
130 -2.095875 5 C s 159 -1.878462 6 Cl s
Vector 98 Occ=0.000000D+00 E= 3.972810D-01
MO Center= 1.3D-01, 6.5D-02, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.604100 5 C s 175 -13.095935 6 Cl s
134 9.408505 5 C s 109 -8.996275 4 O s
212 -7.294211 7 Cl s 139 -6.634716 5 C px
140 4.741976 5 C py 196 -3.947828 7 Cl s
51 -3.320677 2 S s 233 -2.675593 8 Cl s
Vector 99 Occ=0.000000D+00 E= 4.025103D-01
MO Center= 1.4D-01, 5.1D-01, -4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 24.267401 5 C s 212 -10.959072 7 Cl s
175 -9.366478 6 Cl s 14 -6.255985 1 O s
109 -6.098570 4 O s 139 -5.821094 5 C px
134 5.584881 5 C s 50 -3.664150 2 S pz
140 3.570269 5 C py 141 3.581018 5 C pz
Vector 100 Occ=0.000000D+00 E= 4.074568D-01
MO Center= -7.2D-02, 3.3D-01, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.295023 5 C s 212 -6.732056 7 Cl s
175 -6.137796 6 Cl s 139 -4.835033 5 C px
109 -2.642837 4 O s 140 2.325353 5 C py
211 1.673807 7 Cl pz 80 -1.516349 3 O s
49 -1.427882 2 S py 249 1.191148 8 Cl s
Vector 101 Occ=0.000000D+00 E= 4.197454D-01
MO Center= 1.8D+00, -8.8D-02, 8.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.996361 5 C s 196 -1.825711 7 Cl s
248 -1.713738 8 Cl pz 137 1.438346 5 C pz
134 1.419322 5 C s 249 -1.371562 8 Cl s
109 -1.324278 4 O s 80 1.207416 3 O s
14 -1.096653 1 O s 252 0.989721 8 Cl pz
Vector 102 Occ=0.000000D+00 E= 4.228458D-01
MO Center= 1.7D+00, 9.0D-02, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.778200 5 C s 249 -3.310291 8 Cl s
159 -2.398195 6 Cl s 14 1.916593 1 O s
109 -1.767197 4 O s 247 -1.649345 8 Cl py
51 -1.557111 2 S s 139 1.561481 5 C px
134 1.456370 5 C s 105 1.367405 4 O s
Vector 103 Occ=0.000000D+00 E= 4.318412D-01
MO Center= 1.1D+00, 5.7D-01, 4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.090689 5 C s 249 -2.983380 8 Cl s
139 2.254710 5 C px 138 2.066489 5 C s
172 -1.165833 6 Cl px 210 -0.956393 7 Cl py
130 -0.949410 5 C s 211 0.933966 7 Cl pz
213 -0.839821 7 Cl px 248 -0.803332 8 Cl pz
Vector 104 Occ=0.000000D+00 E= 4.336724D-01
MO Center= 1.0D+00, 5.9D-01, -3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.390312 5 C px 249 -3.282107 8 Cl s
134 2.427032 5 C s 51 2.169677 2 S s
138 -1.640072 5 C s 80 -1.517296 3 O s
178 1.147654 6 Cl pz 109 1.089930 4 O s
174 -1.055844 6 Cl pz 175 1.011508 6 Cl s
Vector 105 Occ=0.000000D+00 E= 4.364905D-01
MO Center= 5.0D-01, 3.4D-01, -3.2D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.699767 8 Cl s 110 1.916874 4 O px
134 -1.770842 5 C s 135 -1.533379 5 C px
246 -1.372259 8 Cl px 209 1.324212 7 Cl px
250 1.090962 8 Cl px 35 1.082886 2 S s
136 1.053845 5 C py 80 1.027234 3 O s
Vector 106 Occ=0.000000D+00 E= 4.415524D-01
MO Center= 6.6D-01, 9.7D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 3.929068 8 Cl s 139 -3.172754 5 C px
134 -2.752782 5 C s 212 -1.696696 7 Cl s
35 1.645507 2 S s 14 -1.605936 1 O s
49 -1.422926 2 S py 210 1.200042 7 Cl py
80 -1.175136 3 O s 137 1.147597 5 C pz
Vector 107 Occ=0.000000D+00 E= 4.548888D-01
MO Center= 2.6D-01, 3.8D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 8.033495 8 Cl s 138 -6.078273 5 C s
139 -5.666166 5 C px 14 -5.213487 1 O s
35 4.233937 2 S s 134 -3.219144 5 C s
49 -2.924508 2 S py 80 -2.916453 3 O s
48 -2.109682 2 S px 196 -1.945798 7 Cl s
Vector 108 Occ=0.000000D+00 E= 4.694231D-01
MO Center= 6.9D-01, 4.5D-01, 5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -8.366715 8 Cl s 138 7.851796 5 C s
139 5.371273 5 C px 80 4.938959 3 O s
51 -2.594502 2 S s 134 2.595681 5 C s
109 -2.161465 4 O s 267 -2.020382 9 H s
49 1.891883 2 S py 111 -1.717157 4 O py
Vector 109 Occ=0.000000D+00 E= 4.766753D-01
MO Center= 1.1D+00, 5.6D-01, -4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.538992 6 Cl s 138 5.097602 5 C s
212 -3.849729 7 Cl s 80 3.639276 3 O s
35 -3.296391 2 S s 140 3.210984 5 C py
249 2.490371 8 Cl s 267 -2.206238 9 H s
233 -1.879571 8 Cl s 159 1.609975 6 Cl s
Vector 110 Occ=0.000000D+00 E= 4.855065D-01
MO Center= 7.0D-01, 6.7D-02, -7.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.306555 3 O s 212 6.589846 7 Cl s
138 -6.170389 5 C s 134 3.345895 5 C s
50 -3.063019 2 S pz 109 -3.070807 4 O s
140 -2.508627 5 C py 141 -2.278274 5 C pz
51 -2.258982 2 S s 83 -2.143118 3 O pz
Vector 111 Occ=0.000000D+00 E= 4.898078D-01
MO Center= 6.2D-01, 4.1D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.461368 5 C s 175 -10.547821 6 Cl s
212 -7.137671 7 Cl s 140 6.780853 5 C py
14 -6.474094 1 O s 249 5.699589 8 Cl s
139 -4.872449 5 C px 233 -2.802030 8 Cl s
50 -2.669259 2 S pz 48 -2.654108 2 S px
Vector 112 Occ=0.000000D+00 E= 4.976564D-01
MO Center= 3.8D-01, 1.1D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.025135 5 C s 212 -5.500540 7 Cl s
139 -4.817186 5 C px 109 -3.559822 4 O s
159 -3.283336 6 Cl s 175 -3.102697 6 Cl s
35 3.061394 2 S s 140 3.018419 5 C py
196 -2.693871 7 Cl s 51 -2.486332 2 S s
Vector 113 Occ=0.000000D+00 E= 5.234765D-01
MO Center= -3.1D-01, 1.3D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.483665 5 C s 212 -10.388224 7 Cl s
51 -7.262935 2 S s 35 -7.195213 2 S s
139 -6.217154 5 C px 249 5.378088 8 Cl s
141 4.247023 5 C pz 159 -3.940530 6 Cl s
140 3.836403 5 C py 109 -2.683629 4 O s
center of mass
--------------
x = -0.06942074 y = 0.01086533 z = -0.07244362
moments of inertia (a.u.)
------------------
1385.304832491716 -439.798785678430 30.280354705175
-439.798785678430 2575.284540705707 55.108002768770
30.280354705175 55.108002768770 2531.712912745997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -49.000000 -49.000000 98.000000
1 1 0 0 -0.563051 5.811514 5.811514 -12.186080
1 0 1 0 -0.402975 1.174438 1.174438 -2.751851
1 0 0 1 0.739928 3.431658 3.431658 -6.123388
2 2 0 0 -53.682320 -491.013393 -491.013393 928.344466
2 1 1 0 0.700797 -113.762622 -113.762622 228.226041
2 1 0 1 -3.588115 7.143687 7.143687 -17.875489
2 0 2 0 -50.469271 -194.397964 -194.397964 338.326656
2 0 1 1 -3.408726 13.879292 13.879292 -31.167309
2 0 0 2 -57.018863 -204.654807 -204.654807 352.290750
Task times cpu: 14.5s wall: 16.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.20e+04 1.21e+04 6.60e+06 1.19e+05 1.07e+05 0 0 3.13e+04
number of processes/call 1.22e+00 3.82e+00 2.68e+00 0.00e+00 0.00e+00
bytes total: 1.93e+10 9.62e+08 3.48e+09 0.00e+00 0.00e+00 2.50e+05
bytes remote: 1.78e+10 7.26e+08 3.24e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1342432 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 26 54
current total bytes 0 0
maximum total bytes 109840 33224280
maximum total K-bytes 110 33225
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. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, 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: 799.7s wall: 1111.3s