Frank,
I have just tried your input on NWChem 6.6 and it works fine ... could you provide more details about your installation and show the last 50 lines of your output file?
refund: UserID = edo
refund: SLURM Job ID = 1855845
refund: Number of nodes = 38
refund: Number of cores per node = 8
refund: Number of cores = 304
refund: Amount of time requested = 0:30
refund: Directory = /dtemp/edo/pcm
Processor list
g[72-81,83-110]
argument 1 = /dtemp/edo/pcm/cocof.nw
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = g72
program = /dtemp/scicons/bin/nwchem6.6
date = Fri Jun 30 09:45:22 2017
compiled = Thu_Jan_28_13:40:59_2016
source = /home/scicons/cascade/apps/nwchem-6.6
nwchem branch = 6.6
nwchem revision = 27646
ga revision = 10587
input = /dtemp/edo/pcm/cocof.nw
prefix = pchg_trimpolys4.
data base = ./pchg_trimpolys4.db
status = startup
nproc = 304
time left = -1s
Memory information
------------------
heap = 6553598 doubles = 50.0 Mbytes
stack = 6553595 doubles = 50.0 Mbytes
global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack)
total = 26214393 doubles = 200.0 Mbytes
verify = no
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 ppn 8
NWChem Input Module
-------------------
Point Charge trimpolys4
-----------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
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 -8.80880000 3.49361000 -12.08015000
2 C 6.0000 -9.40638000 2.73080000 -13.03864000
3 C 6.0000 -8.75534000 1.64703000 -13.61319000
4 C 6.0000 -9.40475000 0.88898000 -14.59432000
5 C 6.0000 -10.70986000 1.20474000 -15.01405000
6 C 6.0000 -11.34122000 2.31049000 -14.40633000
7 C 6.0000 -10.69347000 3.06814000 -13.42804000
8 H 1.0000 -7.74832000 1.37350000 -13.31433000
9 H 1.0000 -8.86263000 0.04758000 -15.01672000
10 C 6.0000 -11.46901000 0.38540000 -16.08672000
11 H 1.0000 -12.34960000 2.59746000 -14.69979000
12 H 1.0000 -11.19445000 3.91858000 -12.97475000
13 C 6.0000 -11.97162000 1.28259000 -17.24586000
14 C 6.0000 -10.60327000 -0.71520000 -16.75295000
15 C 6.0000 -12.60975000 -0.35295000 -15.33721000
16 C 6.0000 -13.26134000 1.15718000 -17.79311000
17 C 6.0000 -13.66692000 1.94560000 -18.87474000
18 C 6.0000 -12.78407000 2.86121000 -19.43857000
19 C 6.0000 -11.51357000 3.03389000 -18.89643000
20 C 6.0000 -11.10623000 2.23695000 -17.82316000
21 H 1.0000 -13.97698000 0.44112000 -17.39899000
22 H 1.0000 -14.66783000 1.83465000 -19.28262000
23 O 8.0000 -13.23305000 3.62004000 -20.49094000
24 H 1.0000 -10.83446000 3.77544000 -19.30776000
25 H 1.0000 -10.09902000 2.37342000 -17.43231000
26 H 1.0000 -11.17178000 -1.25726000 -17.51937000
27 H 1.0000 -9.71659000 -0.29902000 -17.24634000
28 H 1.0000 -10.26173000 -1.45931000 -16.02358000
29 H 1.0000 -12.21894000 -0.92069000 -14.48323000
30 H 1.0000 -13.36502000 0.34046000 -14.94850000
31 H 1.0000 -13.12547000 -1.07177000 -15.98479000
32 C 6.0000 -12.57099000 3.52201000 -21.69724000
33 C 6.0000 -11.77568000 2.43876000 -22.08628000
34 C 6.0000 -11.16281000 2.43388000 -23.34134000
35 C 6.0000 -11.37739000 3.50056000 -24.21992000
36 C 6.0000 -12.17949000 4.58079000 -23.84674000
37 C 6.0000 -12.77858000 4.58417000 -22.58459000
38 H 1.0000 -11.61796000 1.59032000 -21.42529000
39 H 1.0000 -10.52169000 1.60068000 -23.61868000
40 S 16.0000 -10.59075000 3.47665000 -25.81613000
41 H 1.0000 -12.34193000 5.42012000 -24.51963000
42 H 1.0000 -13.40685000 5.42082000 -22.28702000
43 C 6.0000 -11.46595000 2.26093000 -26.77914000
44 O 8.0000 -10.82027000 4.76661000 -26.44169000
45 O 8.0000 -9.23920000 2.98602000 -25.61711000
46 C 6.0000 -12.52361000 2.65946000 -27.60396000
47 C 6.0000 -13.21319000 1.69865000 -28.34435000
48 C 6.0000 -12.84954000 0.35474000 -28.24192000
49 C 6.0000 -11.76210000 -0.03621000 -27.45699000
50 C 6.0000 -11.06411000 0.92110000 -26.72176000
51 H 1.0000 -12.81388000 3.70535000 -27.67724000
52 H 1.0000 -14.03860000 1.99105000 -28.98809000
53 O 8.0000 -13.55325000 -0.57075000 -28.97361000
54 H 1.0000 -11.46411000 -1.08072000 -27.41718000
55 H 1.0000 -10.21568000 0.61607000 -26.11333000
56 H 1.0000 -7.91937000 3.14122000 -11.91449000
57 C 6.0000 -14.33302000 -1.46491000 -28.26983000
58 C 6.0000 -14.90319000 -1.20179000 -27.02562000
59 C 6.0000 -15.71103000 -2.16148000 -26.41101000
60 C 6.0000 -15.99243000 -3.39670000 -27.03109000
61 C 6.0000 -15.41047000 -3.64001000 -28.28560000
62 C 6.0000 -14.59476000 -2.68089000 -28.89951000
63 H 1.0000 -14.74607000 -0.25425000 -26.51937000
64 H 1.0000 -16.14169000 -1.92434000 -25.43939000
65 C 6.0000 -16.91845000 -4.41134000 -26.31520000
66 H 1.0000 -15.57896000 -4.57223000 -28.81759000
67 H 1.0000 -14.16304000 -2.88754000 -29.87573000
68 C 6.0000 -18.23121000 -3.71492000 -25.87453000
69 C 6.0000 -17.32040000 -5.62206000 -27.19802000
70 C 6.0000 -16.09822000 -4.99948000 -25.13776000
71 C 6.0000 -19.05451000 -3.11116000 -26.84903000
72 C 6.0000 -20.21399000 -2.41812000 -26.49446000
73 C 6.0000 -20.56188000 -2.29483000 -25.15140000
74 C 6.0000 -19.79091000 -2.91771000 -24.17370000
75 C 6.0000 -18.63298000 -3.61773000 -24.53092000
76 H 1.0000 -18.78411000 -3.16018000 -27.90247000
77 H 1.0000 -20.82829000 -1.97187000 -27.27099000
78 O 8.0000 -21.68572000 -1.61939000 -24.73341000
79 H 1.0000 -20.07963000 -2.84610000 -23.12837000
80 H 1.0000 -18.05248000 -4.06877000 -23.73085000
81 H 1.0000 -17.80986000 -5.31685000 -28.13010000
82 H 1.0000 -16.44961000 -6.23000000 -27.47153000
83 H 1.0000 -18.01841000 -6.28159000 -26.66709000
84 H 1.0000 -16.66495000 -5.76610000 -24.59579000
85 H 1.0000 -15.17576000 -5.47277000 -25.49754000
86 H 1.0000 -15.79991000 -4.23313000 -24.41259000
87 C 6.0000 -21.90118000 -0.36640000 -25.26447000
88 C 6.0000 -23.20845000 -0.06184000 -25.65202000
89 C 6.0000 -23.50510000 1.19419000 -26.18416000
90 C 6.0000 -22.48587000 2.14203000 -26.31442000
91 C 6.0000 -21.18471000 1.85986000 -25.88316000
92 C 6.0000 -20.89431000 0.60072000 -25.35523000
93 H 1.0000 -23.99359000 -0.80537000 -25.54022000
94 H 1.0000 -24.52541000 1.42573000 -26.48278000
95 S 16.0000 -22.86351000 3.74434000 -26.99605000
96 H 1.0000 -20.39707000 2.60746000 -25.95025000
97 H 1.0000 -19.88573000 0.38343000 -25.01184000
98 C 6.0000 -22.89073000 3.57898000 -28.76659000
99 O 8.0000 -24.21167000 4.06755000 -26.56431000
100 O 8.0000 -21.75455000 4.62778000 -26.68845000
101 C 6.0000 -23.93254000 4.15252000 -29.50449000
102 C 6.0000 -23.92602000 4.04880000 -30.89873000
103 C 6.0000 -22.88429000 3.38377000 -31.54774000
104 C 6.0000 -21.86917000 2.77424000 -30.79583000
105 C 6.0000 -21.86335000 2.88277000 -29.40518000
106 H 1.0000 -24.73596000 4.69224000 -29.00846000
107 H 1.0000 -24.72421000 4.50546000 -31.48006000
108 O 8.0000 -22.93467000 3.35069000 -32.92971000
109 H 1.0000 -21.06591000 2.22625000 -31.28063000
110 H 1.0000 -21.04420000 2.43848000 -28.84545000
111 C 6.0000 -21.71949000 3.32078000 -33.57358000
112 C 6.0000 -20.84261000 4.40156000 -33.49786000
113 C 6.0000 -19.55680000 4.29057000 -34.03352000
114 C 6.0000 -19.13450000 3.10719000 -34.66550000
115 C 6.0000 -20.07706000 2.06371000 -34.80133000
116 C 6.0000 -21.36427000 2.17271000 -34.27070000
117 H 1.0000 -21.13718000 5.30952000 -32.97889000
118 H 1.0000 -18.88653000 5.13569000 -33.90281000
119 C 6.0000 -17.66652000 2.87903000 -35.10013000
120 H 1.0000 -19.80087000 1.13238000 -35.29222000
121 H 1.0000 -22.06111000 1.34345000 -34.35204000
122 C 6.0000 -17.58311000 2.24733000 -36.51015000
123 C 6.0000 -16.81494000 4.17869000 -35.12222000
124 C 6.0000 -17.03362000 1.99240000 -33.99178000
125 C 6.0000 -17.12268000 0.93697000 -36.72818000
126 C 6.0000 -17.05265000 0.40000000 -38.01743000
127 C 6.0000 -17.44402000 1.15633000 -39.11905000
128 C 6.0000 -17.88864000 2.46377000 -38.93088000
129 C 6.0000 -17.97814000 2.99309000 -37.63882000
130 H 1.0000 -16.80552000 0.30138000 -35.90622000
131 H 1.0000 -16.68655000 -0.61374000 -38.15965000
132 O 8.0000 -17.28870000 0.55274000 -40.34642000
133 H 1.0000 -18.16482000 3.08986000 -39.77428000
134 H 1.0000 -18.35628000 4.00721000 -37.52347000
135 H 1.0000 -17.25685000 4.95887000 -35.75232000
136 H 1.0000 -16.69687000 4.60467000 -34.11845000
137 H 1.0000 -15.80526000 3.98160000 -35.50385000
138 H 1.0000 -17.54794000 1.03003000 -33.88208000
139 H 1.0000 -15.97667000 1.78509000 -34.19732000
140 H 1.0000 -17.08391000 2.48637000 -33.01287000
141 C 6.0000 -18.13724000 0.90966000 -41.36641000
142 C 6.0000 -19.52842000 0.89578000 -41.22630000
143 C 6.0000 -20.33689000 1.24591000 -42.30817000
144 C 6.0000 -19.74257000 1.58943000 -43.52740000
145 C 6.0000 -18.35411000 1.55278000 -43.68616000
146 C 6.0000 -17.55175000 1.20848000 -42.59858000
147 H 1.0000 -19.98418000 0.61335000 -40.28061000
148 H 1.0000 -21.41879000 1.24075000 -42.19549000
149 S 16.0000 -20.77896000 2.05330000 -44.89726000
150 H 1.0000 -17.89130000 1.78573000 -44.64257000
151 H 1.0000 -16.47054000 1.17418000 -42.70771000
152 C 6.0000 -21.26489000 3.73493000 -44.58600000
153 O 8.0000 -21.96727000 1.22206000 -44.82786000
154 O 8.0000 -19.95701000 2.06353000 -46.09397000
155 C 6.0000 -22.56031000 4.01760000 -44.14509000
156 C 6.0000 -22.92412000 5.34115000 -43.89795000
157 C 6.0000 -22.00125000 6.36978000 -44.09792000
158 C 6.0000 -20.71281000 6.08183000 -44.55185000
159 C 6.0000 -20.34019000 4.76164000 -44.80194000
160 H 1.0000 -23.28782000 3.22310000 -43.99475000
161 H 1.0000 -23.92938000 5.57356000 -43.55409000
162 H 1.0000 -22.29037000 7.40090000 -43.90728000
163 H 1.0000 -20.00256000 6.88882000 -44.71623000
164 H 1.0000 -19.33917000 4.54448000 -45.16761000
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 15528.7246056655
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
**************** 2058.2454027622 ****************
XYZ format geometry
-------------------
164
geometry
O -8.80880000 3.49361000 -12.08015000
C -9.40638000 2.73080000 -13.03864000
C -8.75534000 1.64703000 -13.61319000
C -9.40475000 0.88898000 -14.59432000
C -10.70986000 1.20474000 -15.01405000
C -11.34122000 2.31049000 -14.40633000
C -10.69347000 3.06814000 -13.42804000
H -7.74832000 1.37350000 -13.31433000
H -8.86263000 0.04758000 -15.01672000
C -11.46901000 0.38540000 -16.08672000
H -12.34960000 2.59746000 -14.69979000
H -11.19445000 3.91858000 -12.97475000
C -11.97162000 1.28259000 -17.24586000
C -10.60327000 -0.71520000 -16.75295000
C -12.60975000 -0.35295000 -15.33721000
C -13.26134000 1.15718000 -17.79311000
C -13.66692000 1.94560000 -18.87474000
C -12.78407000 2.86121000 -19.43857000
C -11.51357000 3.03389000 -18.89643000
C -11.10623000 2.23695000 -17.82316000
H -13.97698000 0.44112000 -17.39899000
H -14.66783000 1.83465000 -19.28262000
O -13.23305000 3.62004000 -20.49094000
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H -11.17178000 -1.25726000 -17.51937000
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C -12.57099000 3.52201000 -21.69724000
C -11.77568000 2.43876000 -22.08628000
C -11.16281000 2.43388000 -23.34134000
C -11.37739000 3.50056000 -24.21992000
C -12.17949000 4.58079000 -23.84674000
C -12.77858000 4.58417000 -22.58459000
H -11.61796000 1.59032000 -21.42529000
H -10.52169000 1.60068000 -23.61868000
S -10.59075000 3.47665000 -25.81613000
H -12.34193000 5.42012000 -24.51963000
H -13.40685000 5.42082000 -22.28702000
C -11.46595000 2.26093000 -26.77914000
O -10.82027000 4.76661000 -26.44169000
O -9.23920000 2.98602000 -25.61711000
C -12.52361000 2.65946000 -27.60396000
C -13.21319000 1.69865000 -28.34435000
C -12.84954000 0.35474000 -28.24192000
C -11.76210000 -0.03621000 -27.45699000
C -11.06411000 0.92110000 -26.72176000
H -12.81388000 3.70535000 -27.67724000
H -14.03860000 1.99105000 -28.98809000
O -13.55325000 -0.57075000 -28.97361000
H -11.46411000 -1.08072000 -27.41718000
H -10.21568000 0.61607000 -26.11333000
H -7.91937000 3.14122000 -11.91449000
C -14.33302000 -1.46491000 -28.26983000
C -14.90319000 -1.20179000 -27.02562000
C -15.71103000 -2.16148000 -26.41101000
C -15.99243000 -3.39670000 -27.03109000
C -15.41047000 -3.64001000 -28.28560000
C -14.59476000 -2.68089000 -28.89951000
H -14.74607000 -0.25425000 -26.51937000
H -16.14169000 -1.92434000 -25.43939000
C -16.91845000 -4.41134000 -26.31520000
H -15.57896000 -4.57223000 -28.81759000
H -14.16304000 -2.88754000 -29.87573000
C -18.23121000 -3.71492000 -25.87453000
C -17.32040000 -5.62206000 -27.19802000
C -16.09822000 -4.99948000 -25.13776000
C -19.05451000 -3.11116000 -26.84903000
C -20.21399000 -2.41812000 -26.49446000
C -20.56188000 -2.29483000 -25.15140000
C -19.79091000 -2.91771000 -24.17370000
C -18.63298000 -3.61773000 -24.53092000
H -18.78411000 -3.16018000 -27.90247000
H -20.82829000 -1.97187000 -27.27099000
O -21.68572000 -1.61939000 -24.73341000
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H -15.79991000 -4.23313000 -24.41259000
C -21.90118000 -0.36640000 -25.26447000
C -23.20845000 -0.06184000 -25.65202000
C -23.50510000 1.19419000 -26.18416000
C -22.48587000 2.14203000 -26.31442000
C -21.18471000 1.85986000 -25.88316000
C -20.89431000 0.60072000 -25.35523000
H -23.99359000 -0.80537000 -25.54022000
H -24.52541000 1.42573000 -26.48278000
S -22.86351000 3.74434000 -26.99605000
H -20.39707000 2.60746000 -25.95025000
H -19.88573000 0.38343000 -25.01184000
C -22.89073000 3.57898000 -28.76659000
O -24.21167000 4.06755000 -26.56431000
O -21.75455000 4.62778000 -26.68845000
C -23.93254000 4.15252000 -29.50449000
C -23.92602000 4.04880000 -30.89873000
C -22.88429000 3.38377000 -31.54774000
C -21.86917000 2.77424000 -30.79583000
C -21.86335000 2.88277000 -29.40518000
H -24.73596000 4.69224000 -29.00846000
H -24.72421000 4.50546000 -31.48006000
O -22.93467000 3.35069000 -32.92971000
H -21.06591000 2.22625000 -31.28063000
H -21.04420000 2.43848000 -28.84545000
C -21.71949000 3.32078000 -33.57358000
C -20.84261000 4.40156000 -33.49786000
C -19.55680000 4.29057000 -34.03352000
C -19.13450000 3.10719000 -34.66550000
C -20.07706000 2.06371000 -34.80133000
C -21.36427000 2.17271000 -34.27070000
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C -17.66652000 2.87903000 -35.10013000
H -19.80087000 1.13238000 -35.29222000
H -22.06111000 1.34345000 -34.35204000
C -17.58311000 2.24733000 -36.51015000
C -16.81494000 4.17869000 -35.12222000
C -17.03362000 1.99240000 -33.99178000
C -17.12268000 0.93697000 -36.72818000
C -17.05265000 0.40000000 -38.01743000
C -17.44402000 1.15633000 -39.11905000
C -17.88864000 2.46377000 -38.93088000
C -17.97814000 2.99309000 -37.63882000
H -16.80552000 0.30138000 -35.90622000
H -16.68655000 -0.61374000 -38.15965000
O -17.28870000 0.55274000 -40.34642000
H -18.16482000 3.08986000 -39.77428000
H -18.35628000 4.00721000 -37.52347000
H -17.25685000 4.95887000 -35.75232000
H -16.69687000 4.60467000 -34.11845000
H -15.80526000 3.98160000 -35.50385000
H -17.54794000 1.03003000 -33.88208000
H -15.97667000 1.78509000 -34.19732000
H -17.08391000 2.48637000 -33.01287000
C -18.13724000 0.90966000 -41.36641000
C -19.52842000 0.89578000 -41.22630000
C -20.33689000 1.24591000 -42.30817000
C -19.74257000 1.58943000 -43.52740000
C -18.35411000 1.55278000 -43.68616000
C -17.55175000 1.20848000 -42.59858000
H -19.98418000 0.61335000 -40.28061000
H -21.41879000 1.24075000 -42.19549000
S -20.77896000 2.05330000 -44.89726000
H -17.89130000 1.78573000 -44.64257000
H -16.47054000 1.17418000 -42.70771000
C -21.26489000 3.73493000 -44.58600000
O -21.96727000 1.22206000 -44.82786000
O -19.95701000 2.06353000 -46.09397000
C -22.56031000 4.01760000 -44.14509000
C -22.92412000 5.34115000 -43.89795000
C -22.00125000 6.36978000 -44.09792000
C -20.71281000 6.08183000 -44.55185000
C -20.34019000 4.76164000 -44.80194000
H -23.28782000 3.22310000 -43.99475000
H -23.92938000 5.57356000 -43.55409000
H -22.29037000 7.40090000 -43.90728000
H -20.00256000 6.88882000 -44.71623000
H -19.33917000 4.54448000 -45.16761000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.57564 | 1.36297
3 C | 2 C | 2.62428 | 1.38871
4 C | 3 C | 2.64493 | 1.39964
5 C | 4 C | 2.65854 | 1.40684
6 C | 5 C | 2.66620 | 1.41089
7 C | 2 C | 2.61987 | 1.38637
7 C | 6 C | 2.63931 | 1.39666
8 H | 3 C | 2.05122 | 1.08546
9 H | 4 C | 2.05300 | 1.08640
10 C | 5 C | 2.92648 | 1.54863
11 H | 6 C | 2.05737 | 1.08872
12 H | 7 C | 2.05251 | 1.08614
13 C | 10 C | 2.92827 | 1.54957
14 C | 10 C | 2.93041 | 1.55071
15 C | 10 C | 2.93256 | 1.55184
16 C | 13 C | 2.65813 | 1.40662
17 C | 16 C | 2.64293 | 1.39858
18 C | 17 C | 2.62914 | 1.39128
19 C | 18 C | 2.63066 | 1.39209
20 C | 13 C | 2.66778 | 1.41173
20 C | 19 C | 2.64085 | 1.39748
21 H | 16 C | 2.05295 | 1.08638
22 H | 17 C | 2.05320 | 1.08651
23 O | 18 C | 2.59443 | 1.37291
24 H | 19 C | 2.05301 | 1.08641
25 H | 20 C | 2.05786 | 1.08897
26 H | 14 C | 2.07391 | 1.09747
27 H | 14 C | 2.07254 | 1.09674
28 H | 14 C | 2.07210 | 1.09651
29 H | 15 C | 2.07383 | 1.09743
30 H | 15 C | 2.07211 | 1.09652
31 H | 15 C | 2.07184 | 1.09637
32 C | 23 O | 2.60693 | 1.37953
33 C | 32 C | 2.64379 | 1.39904
34 C | 33 C | 2.63941 | 1.39671
35 C | 34 C | 2.64275 | 1.39848
36 C | 35 C | 2.63854 | 1.39625
37 C | 32 C | 2.64472 | 1.39952
37 C | 36 C | 2.64017 | 1.39712
38 H | 33 C | 2.05419 | 1.08703
39 H | 34 C | 2.05466 | 1.08728
40 S | 35 C | 3.36311 | 1.77968
41 H | 36 C | 2.05593 | 1.08795
42 H | 37 C | 2.05560 | 1.08777
43 C | 40 S | 3.36527 | 1.78083
44 O | 40 S | 2.74369 | 1.45190
45 O | 40 S | 2.74304 | 1.45156
46 C | 43 C | 2.64413 | 1.39921
47 C | 46 C | 2.63673 | 1.39530
48 C | 47 C | 2.63807 | 1.39600
49 C | 48 C | 2.63986 | 1.39695
50 C | 43 C | 2.64556 | 1.39997
50 C | 49 C | 2.63493 | 1.39434
51 H | 46 C | 2.05582 | 1.08789
52 H | 47 C | 2.05381 | 1.08683
53 O | 48 C | 2.59596 | 1.37372
54 H | 49 C | 2.05397 | 1.08691
55 H | 50 C | 2.05543 | 1.08769
56 H | 1 O | 1.83479 | 0.97093
57 C | 53 O | 2.60677 | 1.37945
58 C | 57 C | 2.63370 | 1.39369
59 C | 58 C | 2.63978 | 1.39691
60 C | 59 C | 2.66542 | 1.41048
61 C | 60 C | 2.65348 | 1.40416
62 C | 57 C | 2.63453 | 1.39413
62 C | 61 C | 2.64709 | 1.40078
63 H | 58 C | 2.05173 | 1.08573
64 H | 59 C | 2.05776 | 1.08892
65 C | 60 C | 2.92725 | 1.54903
66 H | 61 C | 2.05315 | 1.08648
67 H | 62 C | 2.05459 | 1.08724
68 C | 65 C | 2.92909 | 1.55001
69 C | 65 C | 2.93168 | 1.55138
70 C | 65 C | 2.93063 | 1.55082
71 C | 68 C | 2.66713 | 1.41138
72 C | 71 C | 2.63914 | 1.39657
73 C | 72 C | 2.63211 | 1.39285
74 C | 73 C | 2.63091 | 1.39222
75 C | 68 C | 2.65650 | 1.40576
75 C | 74 C | 2.64456 | 1.39944
76 H | 71 C | 2.05733 | 1.08869
77 H | 72 C | 2.05233 | 1.08605
78 O | 73 C | 2.60066 | 1.37621
79 H | 74 C | 2.05381 | 1.08683
80 H | 75 C | 2.05323 | 1.08652
81 H | 69 C | 2.07138 | 1.09613
82 H | 69 C | 2.07240 | 1.09666
83 H | 69 C | 2.07361 | 1.09731
84 H | 70 C | 2.07235 | 1.09664
85 H | 70 C | 2.07386 | 1.09744
86 H | 70 C | 2.07195 | 1.09643
87 C | 78 O | 2.60373 | 1.37784
88 C | 87 C | 2.64015 | 1.39711
89 C | 88 C | 2.63804 | 1.39599
90 C | 89 C | 2.64170 | 1.39793
91 C | 90 C | 2.64469 | 1.39951
92 C | 87 C | 2.64382 | 1.39905
92 C | 91 C | 2.63783 | 1.39588
93 H | 88 C | 2.05432 | 1.08710
94 H | 89 C | 2.05609 | 1.08803
95 S | 90 C | 3.36702 | 1.78175
96 H | 91 C | 2.05606 | 1.08802
97 H | 92 C | 2.05482 | 1.08737
98 C | 95 S | 3.36079 | 1.77845
99 O | 95 S | 2.74394 | 1.45203
100 O | 95 S | 2.74165 | 1.45082
101 C | 98 C | 2.64481 | 1.39958
102 C | 101 C | 2.64204 | 1.39811
103 C | 102 C | 2.63797 | 1.39595
104 C | 103 C | 2.65058 | 1.40263
105 C | 98 C | 2.63752 | 1.39571
105 C | 104 C | 2.63596 | 1.39489
106 H | 101 C | 2.05523 | 1.08758
107 H | 102 C | 2.05589 | 1.08793
108 O | 103 C | 2.61403 | 1.38328
109 H | 104 C | 2.05325 | 1.08653
110 H | 105 C | 2.05424 | 1.08706
111 C | 108 O | 2.59940 | 1.37555
112 C | 111 C | 2.63394 | 1.39382
113 C | 112 C | 2.64059 | 1.39734
114 C | 113 C | 2.65782 | 1.40646
115 C | 114 C | 2.66961 | 1.41270
116 C | 111 C | 2.62544 | 1.38932
116 C | 115 C | 2.63910 | 1.39655
117 H | 112 C | 2.05320 | 1.08650
118 H | 113 C | 2.05327 | 1.08654
119 C | 114 C | 2.92506 | 1.54788
120 H | 115 C | 2.05679 | 1.08841
121 H | 116 C | 2.05266 | 1.08622
122 C | 119 C | 2.92399 | 1.54731
123 C | 119 C | 2.93656 | 1.55396
124 C | 119 C | 2.93676 | 1.55406
125 C | 122 C | 2.65678 | 1.40591
126 C | 125 C | 2.64251 | 1.39836
127 C | 126 C | 2.63125 | 1.39240
128 C | 127 C | 2.63378 | 1.39373
129 C | 122 C | 2.66317 | 1.40929
129 C | 128 C | 2.64400 | 1.39915
130 H | 125 C | 2.05293 | 1.08636
131 H | 126 C | 2.05444 | 1.08716
132 O | 127 C | 2.60130 | 1.37655
133 H | 128 C | 2.05241 | 1.08609
134 H | 129 C | 2.05688 | 1.08846
135 H | 123 C | 2.07095 | 1.09590
136 H | 123 C | 2.07264 | 1.09679
137 H | 123 C | 2.07349 | 1.09724
138 H | 124 C | 2.07243 | 1.09668
139 H | 124 C | 2.07213 | 1.09653
140 H | 124 C | 2.07423 | 1.09763
141 C | 132 O | 2.59643 | 1.37397
142 C | 141 C | 2.64238 | 1.39829
143 C | 142 C | 2.63660 | 1.39523
144 C | 143 C | 2.64409 | 1.39919
145 C | 144 C | 2.64181 | 1.39799
146 C | 141 C | 2.63909 | 1.39654
146 C | 145 C | 2.63558 | 1.39469
147 H | 142 C | 2.05434 | 1.08711
148 H | 143 C | 2.05558 | 1.08776
149 S | 144 C | 3.36233 | 1.77927
150 H | 145 C | 2.05553 | 1.08774
151 H | 146 C | 2.05459 | 1.08724
152 C | 149 S | 3.35972 | 1.77789
153 O | 149 S | 2.74359 | 1.45185
154 O | 149 S | 2.74357 | 1.45183
155 C | 152 C | 2.64049 | 1.39729
156 C | 155 C | 2.63562 | 1.39471
157 C | 156 C | 2.63869 | 1.39634
158 C | 157 C | 2.63821 | 1.39608
159 C | 152 C | 2.64280 | 1.39851
159 C | 158 C | 2.63499 | 1.39438
160 H | 155 C | 2.05547 | 1.08771
161 H | 156 C | 2.05520 | 1.08757
162 H | 157 C | 2.05550 | 1.08772
163 H | 158 C | 2.05512 | 1.08752
164 H | 159 C | 2.05530 | 1.08762
------------------------------------------------------------------------------
number of included internuclear distances: 175
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 56 H | 108.57
1 O | 2 C | 3 C | 121.48
1 O | 2 C | 7 C | 117.93
3 C | 2 C | 7 C | 120.59
2 C | 3 C | 4 C | 119.68
2 C | 3 C | 8 H | 121.18
4 C | 3 C | 8 H | 119.14
3 C | 4 C | 5 C | 121.20
3 C | 4 C | 9 H | 117.42
5 C | 4 C | 9 H | 121.38
4 C | 5 C | 6 C | 117.55
4 C | 5 C | 10 C | 122.87
6 C | 5 C | 10 C | 119.58
5 C | 6 C | 7 C | 121.29
5 C | 6 C | 11 H | 120.33
7 C | 6 C | 11 H | 118.38
2 C | 7 C | 6 C | 119.69
2 C | 7 C | 12 H | 120.10
6 C | 7 C | 12 H | 120.21
5 C | 10 C | 13 C | 111.77
5 C | 10 C | 14 C | 113.54
5 C | 10 C | 15 C | 106.11
13 C | 10 C | 14 C | 105.70
13 C | 10 C | 15 C | 113.47
14 C | 10 C | 15 C | 106.27
10 C | 13 C | 16 C | 122.47
10 C | 13 C | 20 C | 119.90
16 C | 13 C | 20 C | 117.60
10 C | 14 C | 26 H | 111.19
10 C | 14 C | 27 H | 112.04
10 C | 14 C | 28 H | 111.70
26 H | 14 C | 27 H | 106.98
26 H | 14 C | 28 H | 106.90
27 H | 14 C | 28 H | 107.75
10 C | 15 C | 29 H | 111.11
10 C | 15 C | 30 H | 112.13
10 C | 15 C | 31 H | 111.87
29 H | 15 C | 30 H | 107.25
29 H | 15 C | 31 H | 106.74
30 H | 15 C | 31 H | 107.46
13 C | 16 C | 17 C | 121.10
13 C | 16 C | 21 H | 121.44
17 C | 16 C | 21 H | 117.46
16 C | 17 C | 18 C | 120.03
16 C | 17 C | 22 H | 119.99
18 C | 17 C | 22 H | 119.98
17 C | 18 C | 19 C | 120.19
17 C | 18 C | 23 O | 117.83
19 C | 18 C | 23 O | 121.90
18 C | 19 C | 20 C | 119.63
18 C | 19 C | 24 H | 120.51
20 C | 19 C | 24 H | 119.86
13 C | 20 C | 19 C | 121.39
13 C | 20 C | 25 H | 120.33
19 C | 20 C | 25 H | 118.28
18 C | 23 O | 32 C | 118.30
23 O | 32 C | 33 C | 124.82
23 O | 32 C | 37 C | 115.42
33 C | 32 C | 37 C | 119.71
32 C | 33 C | 34 C | 120.13
32 C | 33 C | 38 H | 121.18
34 C | 33 C | 38 H | 118.69
33 C | 34 C | 35 C | 119.64
33 C | 34 C | 39 H | 119.38
35 C | 34 C | 39 H | 120.98
34 C | 35 C | 36 C | 120.69
34 C | 35 C | 40 S | 119.04
36 C | 35 C | 40 S | 120.27
35 C | 36 C | 37 C | 119.32
35 C | 36 C | 41 H | 121.15
37 C | 36 C | 41 H | 119.53
32 C | 37 C | 36 C | 120.49
32 C | 37 C | 42 H | 119.73
36 C | 37 C | 42 H | 119.78
35 C | 40 S | 43 C | 106.08
35 C | 40 S | 44 O | 107.74
35 C | 40 S | 45 O | 107.05
43 C | 40 S | 44 O | 107.21
43 C | 40 S | 45 O | 107.52
44 O | 40 S | 45 O | 120.44
40 S | 43 C | 46 C | 119.72
40 S | 43 C | 50 C | 119.35
46 C | 43 C | 50 C | 120.91
43 C | 46 C | 47 C | 119.36
43 C | 46 C | 51 H | 121.01
47 C | 46 C | 51 H | 119.63
46 C | 47 C | 48 C | 119.69
46 C | 47 C | 52 H | 120.29
48 C | 47 C | 52 H | 120.02
47 C | 48 C | 49 C | 120.89
47 C | 48 C | 53 O | 118.43
49 C | 48 C | 53 O | 120.63
48 C | 49 C | 50 C | 119.59
48 C | 49 C | 54 H | 120.19
50 C | 49 C | 54 H | 120.21
43 C | 50 C | 49 C | 119.46
43 C | 50 C | 55 H | 121.01
49 C | 50 C | 55 H | 119.53
48 C | 53 O | 57 C | 117.03
53 O | 57 C | 58 C | 124.36
53 O | 57 C | 62 C | 116.17
58 C | 57 C | 62 C | 119.41
57 C | 58 C | 59 C | 119.98
57 C | 58 C | 63 H | 121.45
59 C | 58 C | 63 H | 118.56
58 C | 59 C | 60 C | 121.57
58 C | 59 C | 64 H | 118.14
60 C | 59 C | 64 H | 120.27
59 C | 60 C | 61 C | 117.51
59 C | 60 C | 65 C | 119.32
61 C | 60 C | 65 C | 123.17
60 C | 61 C | 62 C | 120.95
60 C | 61 C | 66 H | 121.46
62 C | 61 C | 66 H | 117.59
57 C | 62 C | 61 C | 120.57
57 C | 62 C | 67 H | 119.79
61 C | 62 C | 67 H | 119.64
60 C | 65 C | 68 C | 110.08
60 C | 65 C | 69 C | 113.77
60 C | 65 C | 70 C | 106.45
68 C | 65 C | 69 C | 107.04
68 C | 65 C | 70 C | 113.73
69 C | 65 C | 70 C | 105.85
65 C | 68 C | 71 C | 119.34
65 C | 68 C | 75 C | 123.01
71 C | 68 C | 75 C | 117.62
65 C | 69 C | 81 H | 112.48
65 C | 69 C | 82 H | 111.64
65 C | 69 C | 83 H | 111.01
81 H | 69 C | 82 H | 107.27
81 H | 69 C | 83 H | 107.14
82 H | 69 C | 83 H | 107.01
65 C | 70 C | 84 H | 111.53
65 C | 70 C | 85 H | 111.05
65 C | 70 C | 86 H | 112.39
84 H | 70 C | 85 H | 107.15
84 H | 70 C | 86 H | 107.60
85 H | 70 C | 86 H | 106.83
68 C | 71 C | 72 C | 121.42
68 C | 71 C | 76 H | 120.26
72 C | 71 C | 76 H | 118.31
71 C | 72 C | 73 C | 119.74
71 C | 72 C | 77 H | 119.47
73 C | 72 C | 77 H | 120.78
72 C | 73 C | 74 C | 119.95
72 C | 73 C | 78 O | 122.70
74 C | 73 C | 78 O | 117.29
73 C | 74 C | 75 C | 120.18
73 C | 74 C | 79 H | 119.92
75 C | 74 C | 79 H | 119.89
68 C | 75 C | 74 C | 121.00
68 C | 75 C | 80 H | 121.49
74 C | 75 C | 80 H | 117.50
73 C | 78 O | 87 C | 117.19
78 O | 87 C | 88 C | 116.84
78 O | 87 C | 92 C | 122.76
88 C | 87 C | 92 C | 120.31
87 C | 88 C | 89 C | 120.05
87 C | 88 C | 93 H | 119.88
89 C | 88 C | 93 H | 120.07
88 C | 89 C | 90 C | 119.38
88 C | 89 C | 94 H | 119.69
90 C | 89 C | 94 H | 120.92
89 C | 90 C | 91 C | 120.83
89 C | 90 C | 95 S | 119.40
91 C | 90 C | 95 S | 119.75
90 C | 91 C | 92 C | 119.46
90 C | 91 C | 96 H | 121.03
92 C | 91 C | 96 H | 119.51
87 C | 92 C | 91 C | 119.89
87 C | 92 C | 97 H | 120.59
91 C | 92 C | 97 H | 119.52
90 C | 95 S | 98 C | 107.49
90 C | 95 S | 99 O | 106.45
90 C | 95 S | 100 O | 107.73
98 C | 95 S | 99 O | 107.61
98 C | 95 S | 100 O | 106.22
99 O | 95 S | 100 O | 120.74
95 S | 98 C | 101 C | 119.88
95 S | 98 C | 105 C | 119.38
101 C | 98 C | 105 C | 120.74
98 C | 101 C | 102 C | 119.47
98 C | 101 C | 106 H | 120.85
102 C | 101 C | 106 H | 119.68
101 C | 102 C | 103 C | 120.16
101 C | 102 C | 107 H | 119.89
103 C | 102 C | 107 H | 119.94
102 C | 103 C | 104 C | 119.86
102 C | 103 C | 108 O | 116.66
104 C | 103 C | 108 O | 123.47
103 C | 104 C | 105 C | 120.24
103 C | 104 C | 109 H | 121.00
105 C | 104 C | 109 H | 118.75
98 C | 105 C | 104 C | 119.46
98 C | 105 C | 110 H | 121.53
104 C | 105 C | 110 H | 118.99
103 C | 108 O | 111 C | 115.85
108 O | 111 C | 112 C | 120.90
108 O | 111 C | 116 C | 118.60
112 C | 111 C | 116 C | 120.48
111 C | 112 C | 113 C | 119.77
111 C | 112 C | 117 H | 120.22
113 C | 112 C | 117 H | 119.93
112 C | 113 C | 114 C | 121.02
112 C | 113 C | 118 H | 117.37
114 C | 113 C | 118 H | 121.55
113 C | 114 C | 115 C | 117.67
113 C | 114 C | 119 C | 122.34
115 C | 114 C | 119 C | 119.79
114 C | 115 C | 116 C | 121.38
114 C | 115 C | 120 H | 120.40
116 C | 115 C | 120 H | 118.17
111 C | 116 C | 115 C | 119.39
111 C | 116 C | 121 H | 120.29
115 C | 116 C | 121 H | 120.22
114 C | 119 C | 122 C | 111.54
114 C | 119 C | 123 C | 113.61
114 C | 119 C | 124 C | 105.67
122 C | 119 C | 123 C | 107.39
122 C | 119 C | 124 C | 113.27
123 C | 119 C | 124 C | 105.31
119 C | 122 C | 125 C | 122.65
119 C | 122 C | 129 C | 119.91
125 C | 122 C | 129 C | 117.44
119 C | 123 C | 135 H | 112.50
119 C | 123 C | 136 H | 111.77
119 C | 123 C | 137 H | 111.04
135 H | 123 C | 136 H | 107.04
135 H | 123 C | 137 H | 107.40
136 H | 123 C | 137 H | 106.80
119 C | 124 C | 138 H | 112.40
119 C | 124 C | 139 H | 111.51
119 C | 124 C | 140 H | 111.14
138 H | 124 C | 139 H | 107.75
138 H | 124 C | 140 H | 106.51
139 H | 124 C | 140 H | 107.24
122 C | 125 C | 126 C | 121.15
122 C | 125 C | 130 H | 121.57
126 C | 125 C | 130 H | 117.28
125 C | 126 C | 127 C | 120.45
125 C | 126 C | 131 H | 119.71
127 C | 126 C | 131 H | 119.84
126 C | 127 C | 128 C | 119.50
126 C | 127 C | 132 O | 115.82
128 C | 127 C | 132 O | 124.59
127 C | 128 C | 129 C | 120.00
127 C | 128 C | 133 H | 121.13
129 C | 128 C | 133 H | 118.87
122 C | 129 C | 128 C | 121.43
122 C | 129 C | 134 H | 120.37
128 C | 129 C | 134 H | 118.20
127 C | 132 O | 141 C | 118.58
132 O | 141 C | 142 C | 122.51
132 O | 141 C | 146 C | 116.85
142 C | 141 C | 146 C | 120.51
141 C | 142 C | 143 C | 119.76
141 C | 142 C | 147 H | 120.45
143 C | 142 C | 147 H | 119.79
142 C | 143 C | 144 C | 119.42
142 C | 143 C | 148 H | 119.66
144 C | 143 C | 148 H | 120.92
143 C | 144 C | 145 C | 120.96
143 C | 144 C | 149 S | 119.17
145 C | 144 C | 149 S | 119.86
144 C | 145 C | 146 C | 119.29
144 C | 145 C | 150 H | 121.12
146 C | 145 C | 150 H | 119.59
141 C | 146 C | 145 C | 119.98
141 C | 146 C | 151 H | 119.92
145 C | 146 C | 151 H | 120.11
144 C | 149 S | 152 C | 105.72
144 C | 149 S | 153 O | 106.90
144 C | 149 S | 154 O | 107.86
152 C | 149 S | 153 O | 108.03
152 C | 149 S | 154 O | 107.00
153 O | 149 S | 154 O | 120.45
149 S | 152 C | 155 C | 120.00
149 S | 152 C | 159 C | 119.12
155 C | 152 C | 159 C | 120.88
152 C | 155 C | 156 C | 119.32
152 C | 155 C | 160 H | 121.06
156 C | 155 C | 160 H | 119.62
155 C | 156 C | 157 C | 120.09
155 C | 156 C | 161 H | 120.00
157 C | 156 C | 161 H | 119.92
156 C | 157 C | 158 C | 120.30
156 C | 157 C | 162 H | 119.84
158 C | 157 C | 162 H | 119.86
157 C | 158 C | 159 C | 120.01
157 C | 158 C | 163 H | 119.92
159 C | 158 C | 163 H | 120.06
152 C | 159 C | 158 C | 119.39
152 C | 159 C | 164 H | 120.92
158 C | 159 C | 164 H | 119.69
------------------------------------------------------------------------------
number of included internuclear angles: 294
==============================================================================
library name resolved from: environment
library file name is: <
/home/scicons/cascade/apps/nwchem-6.6//src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-31G* on all atoms
NWChem DFT Module
-----------------
Point Charge trimpolys4
Basis "ao basis" -> "ao basis" (cartesian)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.19171000E+04 0.001869
1 S 3.30149000E+03 0.014230
1 S 7.54146000E+02 0.069696
1 S 2.12711000E+02 0.238487
1 S 6.79896000E+01 0.483307
1 S 2.30515000E+01 0.338074
2 S 4.23735000E+02 -0.002377
2 S 1.00710000E+02 -0.031693
2 S 3.21599000E+01 -0.113317
2 S 1.18079000E+01 0.056090
2 S 4.63110000E+00 0.592255
2 S 1.87025000E+00 0.455006
3 P 4.23735000E+02 0.004061
3 P 1.00710000E+02 0.030681
3 P 3.21599000E+01 0.130452
3 P 1.18079000E+01 0.327205
3 P 4.63110000E+00 0.452851
3 P 1.87025000E+00 0.256042
4 S 2.61584000E+00 -0.250374
4 S 9.22167000E-01 0.066957
4 S 3.41287000E-01 1.054510
5 P 2.61584000E+00 -0.014511
5 P 9.22167000E-01 0.310263
5 P 3.41287000E-01 0.754483
6 S 1.17167000E-01 1.000000
7 P 1.17167000E-01 1.000000
8 D 6.50000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G* 6 15 3s2p1d
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
S 6-31G* 8 19 4s3p1d
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G* 6 15 3s2p1d
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
S 6-31G* 8 19 4s3p1d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 164
No. of electrons : 698
Alpha electrons : 349
Beta electrons : 349
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
This is a Direct SCF calculation.
AO basis - number of functions: 1588
number of shells: 718
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
C 0.70 49 16.0 434
H 0.35 45 15.0 434
S 1.00 88 15.0 590
Grid pruning is: on
Number of quadrature shells: 7881
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 30 iters 30 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: -5173.77966832
Non-variational initial energy
------------------------------
Total energy = -5239.096180
1-e energy = -38016.548014
2-e energy = 17248.727228
HOMO = -0.221378
LUMO = -0.015482
Time after variat. SCF: 41.9
Time prior to 1st pass: 41.9
Grid_pts file = ./pchg_trimpolys4.gridpts.000
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 7 Max. recs in file = 3333058
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.05 53710
Stack Space remaining (MW): 6.52 6517748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -5222.9961973933 -2.08D+04 4.43D-03 1.58D+01 53.4
d= 0,ls=0.0,diis 2 -5221.7967176051 1.20D+00 3.43D-03 2.83D+01 62.0
d= 0,ls=0.0,diis 3 -5224.2690079472 -2.47D+00 1.05D-03 3.09D+00 70.5
d= 0,ls=0.0,diis 4 -5224.5117130660 -2.43D-01 4.64D-04 5.57D-01 79.0
d= 0,ls=0.0,diis 5 -5224.5750160441 -6.33D-02 1.65D-04 6.79D-02 87.4
Resetting Diis
d= 0,ls=0.0,diis 6 -5224.5835542062 -8.54D-03 5.91D-05 7.53D-03 96.1
d= 0,ls=0.0,diis 7 -5224.5843838618 -8.30D-04 5.60D-05 1.08D-03 105.6
d= 0,ls=0.0,diis 8 -5224.5838575852 5.26D-04 3.82D-05 4.92D-03 115.2
d= 0,ls=0.0,diis 9 -5224.5845210258 -6.63D-04 3.58D-06 3.68D-05 124.7
d= 0,ls=0.0,diis 10 -5224.5845253609 -4.34D-06 1.11D-06 3.41D-06 134.3
d= 0,ls=0.0,diis 11 -5224.5845257412 -3.80D-07 3.79D-07 4.19D-07 143.8
Total DFT energy = -5224.584525741240
One electron energy = -38071.017428081461
Coulomb energy = 17963.139696873390
Exchange-Corr. energy = -645.431400198625
Nuclear repulsion energy = 15528.724605665455
Numeric. integr. density = 698.000000950451
Total iterative time = 102.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 108 Occ=2.000000D+00 E=-6.081426D+00
MO Center= -2.3D+01, 3.7D+00, -2.7D+01, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
912 0.900333 95 S pz 911 -0.394159 95 S py
Vector 109 Occ=2.000000D+00 E=-1.104992D+00
MO Center= -2.1D+01, 1.8D+00, -4.5D+01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1441 0.494437 149 S s 1475 0.250105 153 O s
1490 0.249738 154 O s 1479 0.241650 153 O s
1494 0.241843 154 O s 1437 -0.236595 149 S s
Vector 110 Occ=2.000000D+00 E=-1.104655D+00
MO Center= -1.0D+01, 3.7D+00, -2.6D+01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.493712 40 S s 417 0.251807 44 O s
432 0.248459 45 O s 421 0.241013 44 O s
436 0.241825 45 O s 379 -0.236490 40 S s
Vector 111 Occ=2.000000D+00 E=-1.103180D+00
MO Center= -2.3D+01, 4.1D+00, -2.7D+01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
913 0.493896 95 S s 947 0.250304 99 O s
962 0.249477 100 O s 951 0.240965 99 O s
966 0.240136 100 O s 909 -0.236851 95 S s
Vector 112 Occ=2.000000D+00 E=-1.097796D+00
MO Center= -1.7D+01, 7.1D-01, -4.0D+01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1316 0.501512 132 O s 1312 0.426117 132 O s
1311 -0.200164 132 O s
Vector 113 Occ=2.000000D+00 E=-1.096687D+00
MO Center= -2.2D+01, -1.5D+00, -2.5D+01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
788 0.498532 78 O s 784 0.425443 78 O s
783 -0.199707 78 O s
Vector 114 Occ=2.000000D+00 E=-1.096333D+00
MO Center= -1.4D+01, -5.5D-01, -2.9D+01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 0.497568 53 O s 526 0.425064 53 O s
525 -0.199592 53 O s
Vector 115 Occ=2.000000D+00 E=-1.094817D+00
MO Center= -1.3D+01, 3.5D+00, -2.1D+01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.501328 23 O s 254 0.426394 23 O s
253 -0.200224 23 O s
Vector 116 Occ=2.000000D+00 E=-1.092938D+00
MO Center= -2.3D+01, 3.4D+00, -3.3D+01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1060 0.495103 108 O s 1056 0.425091 108 O s
1055 -0.199342 108 O s
Vector 117 Occ=2.000000D+00 E=-1.062691D+00
MO Center= -8.8D+00, 3.3D+00, -1.2D+01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.464958 1 O s 2 0.440723 1 O s
1 -0.201936 1 O s 17 0.156620 2 C s
Vector 118 Occ=2.000000D+00 E=-9.986775D-01
MO Center= -2.1D+01, 1.8D+00, -4.5D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1475 0.320715 153 O s 1490 -0.320773 154 O s
1479 0.313224 153 O s 1494 -0.313912 154 O s
1442 -0.249369 149 S px 1444 0.156794 149 S pz
Vector 119 Occ=2.000000D+00 E=-9.984472D-01
MO Center= -1.0D+01, 3.8D+00, -2.6D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.320652 44 O s 432 -0.321091 45 O s
436 -0.316260 45 O s 421 0.309452 44 O s
385 0.221448 40 S py 384 -0.194910 40 S px
Vector 120 Occ=2.000000D+00 E=-9.967066D-01
MO Center= -2.3D+01, 4.2D+00, -2.7D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
947 -0.321330 99 O s 962 0.321880 100 O s
951 -0.308977 99 O s 966 0.307696 100 O s
914 0.304055 95 S px
Vector 121 Occ=2.000000D+00 E=-8.844687D-01
MO Center= -1.4D+01, 5.5D-01, -2.7D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.153077 43 C s
Vector 122 Occ=2.000000D+00 E=-8.836451D-01
MO Center= -1.9D+01, 1.6D+00, -4.0D+01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1388 0.153343 144 C s
Vector 123 Occ=2.000000D+00 E=-8.829622D-01
MO Center= -2.0D+01, 8.3D-01, -2.7D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
860 0.145127 90 C s 815 0.133986 87 C s
845 0.134044 89 C s 875 0.132461 91 C s
Vector 124 Occ=2.000000D+00 E=-8.798946D-01
MO Center= -2.1D+01, 2.8D+00, -3.1D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
932 0.130297 98 C s 1007 0.130129 103 C s
1037 0.123413 105 C s 977 0.120253 101 C s
992 0.120711 102 C s 1022 0.117588 104 C s
Vector 125 Occ=2.000000D+00 E=-8.794173D-01
MO Center= -1.3D+01, 2.9D+00, -2.3D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.151654 35 C s
Vector 126 Occ=2.000000D+00 E=-8.768776D-01
MO Center= -2.1D+01, 4.6D+00, -4.3D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1460 0.190058 152 C s 1565 0.173248 159 C s
1505 0.170636 155 C s 1550 0.159425 158 C s
1520 0.158021 156 C s 1535 0.155256 157 C s
Vector 127 Occ=2.000000D+00 E=-8.741452D-01
MO Center= -1.8D+01, -1.1D+00, -2.8D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
660 0.130473 68 C s 592 0.122817 60 C s
Vector 128 Occ=2.000000D+00 E=-8.729164D-01
MO Center= -2.0D+01, 2.0D+00, -3.4D+01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1188 0.115884 122 C s 1120 0.108247 114 C s
Vector 129 Occ=2.000000D+00 E=-8.689553D-01
MO Center= -1.2D+01, 1.8D+00, -1.8D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163144 13 C s
Vector 130 Occ=2.000000D+00 E=-8.602578D-01
MO Center= -1.9D+01, 1.5D+00, -3.4D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1278 -0.109566 128 C s 1248 -0.108422 126 C s
1233 -0.107332 125 C s 1293 -0.107157 129 C s
1090 0.105437 112 C s 1105 0.105671 113 C s
1150 0.104513 116 C s 1135 0.102064 115 C s
1188 -0.102401 122 C s 1263 -0.102499 127 C s
Vector 131 Occ=2.000000D+00 E=-8.597507D-01
MO Center= -1.8D+01, -1.2D+00, -2.9D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
562 0.111256 58 C s 607 0.110466 61 C s
622 0.110596 62 C s 577 0.108497 59 C s
592 0.106299 60 C s 547 0.104750 57 C s
720 -0.105253 72 C s 750 -0.104373 74 C s
765 -0.102541 75 C s 705 -0.101078 71 C s
Vector 132 Occ=2.000000D+00 E=-8.527139D-01
MO Center= -1.1D+01, 2.0D+00, -1.6D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.153651 5 C s
Vector 133 Occ=2.000000D+00 E=-8.223546D-01
MO Center= -1.8D+01, -9.7D-01, -3.0D+01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
641 0.164465 65 C s
Vector 134 Occ=2.000000D+00 E=-8.217756D-01
MO Center= -1.8D+01, 5.6D-01, -3.2D+01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1169 0.166173 119 C s
Vector 135 Occ=2.000000D+00 E=-8.144689D-01
MO Center= -1.1D+01, 1.4D+00, -1.7D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.205875 10 C s 115 0.158039 10 C s
Vector 136 Occ=2.000000D+00 E=-7.942191D-01
MO Center= -1.9D+01, 2.1D+00, -3.3D+01, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1343 -0.110680 141 C s 1388 0.110795 144 C s
913 -0.106132 95 S s 1441 0.105515 149 S s
815 0.101373 87 C s 860 -0.101606 90 C s
Vector 137 Occ=2.000000D+00 E=-7.926112D-01
MO Center= -1.6D+01, 2.0D+00, -3.3D+01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.121803 43 C s 477 -0.117862 48 C s
383 0.116943 40 S s 1441 -0.114078 149 S s
Vector 138 Occ=2.000000D+00 E=-7.902009D-01
MO Center= -1.9D+01, 2.0D+00, -2.9D+01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
913 0.120044 95 S s 860 0.112312 90 C s
Vector 139 Occ=2.000000D+00 E=-7.788763D-01
MO Center= -1.8D+01, 2.0D+00, -2.9D+01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1007 0.116381 103 C s 932 -0.110758 98 C s
Vector 140 Occ=2.000000D+00 E=-7.763873D-01
MO Center= -1.6D+01, 1.9D+00, -2.9D+01, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 0.120258 32 C s 330 -0.114183 35 C s
477 -0.109001 48 C s
Vector 141 Occ=2.000000D+00 E=-7.750180D-01
MO Center= -1.2D+01, 1.3D+00, -2.8D+01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 -0.238038 49 C s 447 0.231817 46 C s
507 -0.200756 50 C s 462 0.198339 47 C s
496 -0.180901 49 C s 451 0.167455 46 C s
466 0.151907 47 C s
Vector 142 Occ=2.000000D+00 E=-7.741432D-01
MO Center= -2.0D+01, 2.2D+00, -3.6D+01, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1460 -0.126833 152 C s 1535 0.125897 157 C s
1373 0.122149 143 C s 875 -0.121217 91 C s
1418 -0.117102 146 C s 830 0.115766 88 C s
Vector 143 Occ=2.000000D+00 E=-7.731686D-01
MO Center= -1.9D+01, 1.4D+00, -4.2D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1358 0.235809 142 C s 1403 -0.232820 145 C s
1362 0.178540 142 C s 1373 0.174570 143 C s
1418 -0.173895 146 C s 1407 -0.170450 145 C s
Vector 144 Occ=2.000000D+00 E=-7.724784D-01
MO Center= -2.2D+01, 1.3D+00, -2.8D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
890 -0.225026 92 C s 845 0.218914 89 C s
894 -0.168285 92 C s 875 -0.163820 91 C s
830 0.159533 88 C s 849 0.156980 89 C s
Vector 145 Occ=2.000000D+00 E=-7.693216D-01
MO Center= -1.2D+01, 3.4D+00, -2.3D+01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.246598 33 C s 345 -0.232605 36 C s
315 0.198331 34 C s 304 0.188402 33 C s
360 -0.187541 37 C s 349 -0.169374 36 C s
Vector 146 Occ=2.000000D+00 E=-7.691276D-01
MO Center= -2.3D+01, 3.4D+00, -3.0D+01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1022 -0.251339 104 C s 977 0.237303 101 C s
1026 -0.190981 104 C s 1037 -0.189922 105 C s
992 0.176261 102 C s 981 0.172714 101 C s
Vector 147 Occ=2.000000D+00 E=-7.666023D-01
MO Center= -2.2D+01, 5.0D+00, -4.4D+01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1505 0.229365 155 C s 1565 -0.226549 159 C s
1550 -0.220757 158 C s 1520 0.218450 156 C s
1509 0.166130 155 C s 1554 -0.165023 158 C s
1569 -0.162426 159 C s 1524 0.161185 156 C s
Vector 148 Occ=2.000000D+00 E=-7.607767D-01
MO Center= -2.0D+01, 1.1D+00, -3.2D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1150 -0.175468 116 C s 1090 0.165675 112 C s
1105 0.166112 113 C s 1135 -0.161614 115 C s
Vector 149 Occ=2.000000D+00 E=-7.605079D-01
MO Center= -1.9D+01, -1.0D+00, -2.9D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
720 0.181444 72 C s 765 -0.180117 75 C s
750 -0.157286 74 C s
Vector 150 Occ=2.000000D+00 E=-7.581416D-01
MO Center= -1.8D+01, 1.8D+00, -3.7D+01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1233 0.212180 125 C s 1278 -0.207094 128 C s
1248 0.200369 126 C s 1293 -0.179577 129 C s
1237 0.161540 125 C s 1282 -0.156921 128 C s
Vector 151 Occ=2.000000D+00 E=-7.576036D-01
MO Center= -1.6D+01, -2.1D+00, -2.7D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
607 -0.208506 61 C s 562 0.207005 58 C s
622 -0.199905 62 C s 577 0.181945 59 C s
611 -0.158198 61 C s 566 0.156690 58 C s
Vector 152 Occ=2.000000D+00 E=-7.568174D-01
MO Center= -1.2D+01, 2.0D+00, -1.9D+01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.226831 19 C s 175 0.219173 16 C s
190 0.212229 17 C s 235 -0.198383 20 C s
224 -0.173897 19 C s 179 0.165851 16 C s
194 0.160331 17 C s
Vector 153 Occ=2.000000D+00 E=-7.509982D-01
MO Center= -1.0D+01, 2.0D+00, -1.4D+01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -0.227752 7 C s 47 0.218592 4 C s
32 0.213406 3 C s 77 -0.196454 6 C s
51 0.173042 4 C s 96 -0.170794 7 C s
36 0.160951 3 C s
Vector 154 Occ=2.000000D+00 E=-7.463196D-01
MO Center= -1.8D+01, 2.9D-01, -2.9D+01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
660 0.119572 68 C s 735 -0.114816 73 C s
592 -0.111489 60 C s
Vector 155 Occ=2.000000D+00 E=-7.428064D-01
MO Center= -1.7D+01, 1.4D+00, -3.1D+01, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1188 0.125785 122 C s 1263 -0.117633 127 C s
Vector 156 Occ=2.000000D+00 E=-7.382999D-01
MO Center= -1.4D+01, 1.1D+00, -2.3D+01, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.135988 13 C s 205 -0.125585 18 C s
Vector 157 Occ=2.000000D+00 E=-7.335488D-01
MO Center= -1.6D+01, 1.2D-01, -2.9D+01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 0.112839 57 C s 592 -0.109561 60 C s
Vector 158 Occ=2.000000D+00 E=-7.306128D-01
MO Center= -1.9D+01, 7.3D-01, -3.1D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1120 -0.114535 114 C s 1075 0.113435 111 C s
1203 0.106144 123 C s
Vector 159 Occ=2.000000D+00 E=-7.253624D-01
MO Center= -1.1D+01, 1.3D+00, -1.6D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.172822 2 C s 62 -0.165414 5 C s
Vector 160 Occ=2.000000D+00 E=-6.973151D-01
MO Center= -1.7D+01, -4.9D+00, -2.6D+01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
675 0.259368 69 C s 690 -0.256616 70 C s
679 0.249300 69 C s 694 -0.245984 70 C s
Vector 161 Occ=2.000000D+00 E=-6.967260D-01
MO Center= -1.7D+01, 2.9D+00, -3.5D+01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1218 -0.264782 124 C s 1222 -0.254794 124 C s
1203 0.249634 123 C s 1207 0.241148 123 C s
Vector 162 Occ=2.000000D+00 E=-6.922415D-01
MO Center= -1.2D+01, -3.0D-01, -1.6D+01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.270957 15 C s 164 -0.260744 15 C s
145 0.249826 14 C s 149 0.239746 14 C s
Vector 163 Occ=2.000000D+00 E=-6.859738D-01
MO Center= -1.9D+01, 2.3D+00, -3.7D+01, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1441 0.259306 149 S s
Vector 164 Occ=2.000000D+00 E=-6.855008D-01
MO Center= -1.6D+01, 1.8D+00, -3.1D+01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.219955 40 S s 1441 -0.186318 149 S s
Vector 165 Occ=2.000000D+00 E=-6.835445D-01
MO Center= -1.9D+01, 1.9D+00, -2.8D+01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
913 0.256010 95 S s 383 -0.171639 40 S s
Vector 166 Occ=2.000000D+00 E=-6.586850D-01
MO Center= -1.7D+01, 4.9D-01, -2.7D+01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.110137 23 O pz
Vector 167 Occ=2.000000D+00 E=-6.537230D-01
MO Center= -1.7D+01, 1.7D+00, -2.9D+01, r^2= 8.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.119731 23 O pz
Vector 168 Occ=2.000000D+00 E=-6.497131D-01
MO Center= -1.9D+01, 2.0D+00, -3.6D+01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1315 0.164478 132 O pz
Vector 169 Occ=2.000000D+00 E=-6.420551D-01
MO Center= -1.3D+01, 1.6D+00, -2.6D+01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -0.151561 50 C s
Vector 170 Occ=2.000000D+00 E=-6.407728D-01
MO Center= -2.1D+01, 1.9D+00, -2.9D+01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
875 -0.139341 91 C s 816 0.135901 87 C px
861 -0.128977 90 C px
Vector 171 Occ=2.000000D+00 E=-6.388176D-01
MO Center= -1.9D+01, 1.5D+00, -4.2D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1373 0.187056 143 C s 1418 0.176264 146 C s
1344 0.153928 141 C px
Vector 172 Occ=2.000000D+00 E=-6.366972D-01
MO Center= -1.3D+01, 1.8D+00, -2.5D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.147698 34 C s 462 -0.141477 47 C s
479 -0.136696 48 C py
Vector 173 Occ=2.000000D+00 E=-6.351916D-01
MO Center= -2.2D+01, 2.3D+00, -2.8D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1037 0.165590 105 C s
Vector 174 Occ=2.000000D+00 E=-6.320802D-01
MO Center= -1.3D+01, 1.8D+00, -2.1D+01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.114469 1 O px 360 -0.109081 37 C s
175 0.106266 16 C s
Vector 175 Occ=2.000000D+00 E=-6.278090D-01
MO Center= -1.5D+01, 1.6D+00, -2.4D+01, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.140780 1 O px
Vector 176 Occ=2.000000D+00 E=-6.261988D-01
MO Center= -1.8D+01, 3.0D+00, -3.2D+01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1105 -0.152878 113 C s 1077 0.150120 111 C py
Vector 177 Occ=2.000000D+00 E=-6.251699D-01
MO Center= -2.1D+01, 4.7D+00, -4.3D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1461 0.189681 152 C px 1550 -0.177835 158 C s
1520 0.173219 156 C s 1536 -0.174014 157 C px
1505 -0.168251 155 C s 1565 0.162689 159 C s
Vector 178 Occ=2.000000D+00 E=-6.242204D-01
MO Center= -1.6D+01, -1.6D-01, -2.4D+01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
738 0.140453 73 C pz
Vector 179 Occ=2.000000D+00 E=-6.221474D-01
MO Center= -1.7D+01, -6.9D-01, -2.5D+01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
705 0.142695 71 C s
Vector 180 Occ=2.000000D+00 E=-6.202575D-01
MO Center= -1.8D+01, 1.9D+00, -3.8D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1293 0.177706 129 C s 1248 0.168458 126 C s
1265 -0.164742 127 C py
Vector 181 Occ=2.000000D+00 E=-6.201767D-01
MO Center= -1.6D+01, -2.5D+00, -2.7D+01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
577 0.190052 59 C s 581 0.154608 59 C s
622 0.152379 62 C s
Vector 182 Occ=2.000000D+00 E=-6.179822D-01
MO Center= -1.4D+01, 2.0D+00, -2.2D+01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.171079 20 C s
Vector 183 Occ=2.000000D+00 E=-6.150971D-01
MO Center= -1.5D+01, 1.6D+00, -2.5D+01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.112463 20 C s 239 0.103272 20 C s
Vector 184 Occ=2.000000D+00 E=-6.098936D-01
MO Center= -1.7D+01, 1.7D+00, -3.0D+01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.101984 40 S s 913 -0.093073 95 S s
Vector 185 Occ=2.000000D+00 E=-6.033601D-01
MO Center= -1.8D+01, 1.9D+00, -3.0D+01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.099957 40 S s 1441 -0.092601 149 S s
Vector 186 Occ=2.000000D+00 E=-5.976456D-01
MO Center= -1.5D+01, 1.3D+00, -2.5D+01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.087676 47 C py 386 0.083756 40 S pz
205 0.080680 18 C s
Vector 187 Occ=2.000000D+00 E=-5.885882D-01
MO Center= -2.0D+01, 2.3D+00, -3.3D+01, r^2= 1.0D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1441 0.160162 149 S s 913 0.158534 95 S s
Vector 188 Occ=2.000000D+00 E=-5.865317D-01
MO Center= -1.5D+01, 2.3D+00, -3.1D+01, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.149851 40 S s 1441 -0.135631 149 S s
Vector 189 Occ=2.000000D+00 E=-5.852704D-01
MO Center= -1.9D+01, 2.0D+00, -3.1D+01, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
913 0.142598 95 S s
Vector 190 Occ=2.000000D+00 E=-5.703891D-01
MO Center= -1.7D+01, -1.9D+00, -2.7D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 0.202712 65 C s 641 0.169012 65 C s
Vector 191 Occ=2.000000D+00 E=-5.697742D-01
MO Center= -1.9D+01, 2.4D+00, -3.6D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1173 0.201878 119 C s 1169 0.170557 119 C s
Vector 192 Occ=2.000000D+00 E=-5.646368D-01
MO Center= -1.1D+01, 2.1D+00, -1.8D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.194795 10 C s 257 -0.180725 23 O pz
111 0.163758 10 C s
Vector 193 Occ=2.000000D+00 E=-5.629644D-01
MO Center= -2.0D+01, -2.2D-01, -2.7D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
786 0.153989 78 O py
Vector 194 Occ=2.000000D+00 E=-5.622115D-01
MO Center= -1.8D+01, 1.6D+00, -3.9D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1315 -0.184193 132 O pz 1266 0.168213 127 C pz
1280 -0.151004 128 C py
Vector 195 Occ=2.000000D+00 E=-5.618511D-01
MO Center= -1.5D+01, -7.8D-01, -2.8D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
528 0.132650 53 O py 565 -0.128644 58 C pz
Vector 196 Occ=2.000000D+00 E=-5.611330D-01
MO Center= -2.1D+01, 1.8D+00, -3.1D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1059 0.183094 108 O pz 1076 0.160966 111 C px
1010 -0.159942 103 C pz
Vector 197 Occ=2.000000D+00 E=-5.592114D-01
MO Center= -1.2D+01, 2.1D+00, -1.9D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.160882 23 O pz
Vector 198 Occ=2.000000D+00 E=-5.504568D-01
MO Center= -2.1D+01, 3.4D+00, -4.4D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1443 0.239400 149 S py 1462 -0.164344 152 C py
1442 -0.155250 149 S px
Vector 199 Occ=2.000000D+00 E=-5.470145D-01
MO Center= -9.6D+00, 2.4D+00, -1.3D+01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.286599 1 O px 20 -0.180289 2 C pz
5 0.172822 1 O pz 544 0.153973 56 H s
Vector 200 Occ=2.000000D+00 E=-5.431213D-01
MO Center= -1.4D+01, 2.3D+00, -2.5D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.305755 40 S pz
Vector 201 Occ=2.000000D+00 E=-5.423117D-01
MO Center= -2.1D+01, 2.4D+00, -2.8D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
916 0.290715 95 S pz 915 -0.167843 95 S py
862 0.162745 90 C py 935 -0.162436 98 C pz
Vector 202 Occ=2.000000D+00 E=-5.170671D-01
MO Center= -2.0D+01, 3.2D+00, -4.2D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1441 0.211684 149 S s 1537 -0.166188 157 C py
1444 -0.163863 149 S pz 1494 -0.161691 154 O s
Vector 203 Occ=2.000000D+00 E=-5.107842D-01
MO Center= -1.9D+01, 1.8D+00, -3.0D+01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
951 -0.135793 99 O s 913 0.128834 95 S s
1060 0.127238 108 O s 1040 -0.122991 105 C pz
Vector 204 Occ=2.000000D+00 E=-5.095543D-01
MO Center= -1.5D+01, 2.2D+00, -2.6D+01, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.171422 44 O s
Vector 205 Occ=2.000000D+00 E=-5.046554D-01
MO Center= -1.8D+01, 5.0D-01, -2.9D+01, r^2= 8.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
642 0.120722 65 C px
Vector 206 Occ=2.000000D+00 E=-5.033594D-01
MO Center= -1.4D+01, 1.5D+00, -2.3D+01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.136559 10 C pz
Vector 207 Occ=2.000000D+00 E=-5.027340D-01
MO Center= -1.7D+01, 1.2D+00, -3.5D+01, r^2= 1.1D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1313 0.171855 132 O px 1376 0.150238 143 C pz
Vector 208 Occ=2.000000D+00 E=-5.019586D-01
MO Center= -1.8D+01, 9.2D-01, -3.1D+01, r^2= 7.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
951 0.105116 99 O s 642 0.098155 65 C px
1040 0.095661 105 C pz 1376 0.095686 143 C pz
Vector 209 Occ=2.000000D+00 E=-4.995581D-01
MO Center= -2.1D+01, 1.2D+00, -2.8D+01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
816 0.163682 87 C px
Vector 210 Occ=2.000000D+00 E=-4.983507D-01
MO Center= -1.2D+01, 1.6D+00, -2.5D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.173065 47 C py 479 -0.167577 48 C py
509 0.168272 50 C py
Vector 211 Occ=2.000000D+00 E=-4.961237D-01
MO Center= -1.5D+01, -1.1D+00, -2.7D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 0.163616 53 O pz
Vector 212 Occ=2.000000D+00 E=-4.924325D-01
MO Center= -2.0D+01, -2.0D+00, -2.6D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
787 0.209918 78 O pz 706 -0.170543 71 C px
663 0.163973 68 C pz 738 0.161982 73 C pz
Vector 213 Occ=2.000000D+00 E=-4.915918D-01
MO Center= -1.8D+01, 1.8D+00, -3.9D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1314 0.228043 132 O py 1296 0.203845 129 C pz
1190 0.150970 122 C py
Vector 214 Occ=2.000000D+00 E=-4.872756D-01
MO Center= -1.2D+01, 2.3D+00, -2.4D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.236458 40 S px 436 -0.234363 45 O s
383 0.208411 40 S s 421 -0.169594 44 O s
Vector 215 Occ=2.000000D+00 E=-4.855567D-01
MO Center= -1.2D+01, 2.4D+00, -2.0D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.161991 13 C px 238 0.157270 20 C pz
256 0.151961 23 O py
Vector 216 Occ=2.000000D+00 E=-4.852320D-01
MO Center= -2.0D+01, 3.0D+00, -3.3D+01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1136 0.194163 115 C px 1122 -0.181294 114 C py
1077 -0.166707 111 C py 1151 -0.165817 116 C px
Vector 217 Occ=2.000000D+00 E=-4.827036D-01
MO Center= -2.2D+01, 2.8D+00, -2.9D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
966 -0.235246 100 O s 915 0.222570 95 S py
913 0.201137 95 S s 963 -0.200933 100 O px
948 0.178544 99 O px 916 0.157988 95 S pz
Vector 218 Occ=2.000000D+00 E=-4.799941D-01
MO Center= -2.1D+01, 3.2D+00, -4.4D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1443 0.284077 149 S py 1479 0.260205 153 O s
1476 -0.206808 153 O px 1441 -0.180465 149 S s
1444 0.179435 149 S pz
Vector 219 Occ=2.000000D+00 E=-4.732022D-01
MO Center= -2.1D+01, 4.4D+00, -4.4D+01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1522 -0.237832 156 C py 1567 -0.233041 159 C py
1461 0.221546 152 C px 1536 0.209183 157 C px
1506 -0.194129 155 C px 1494 -0.178085 154 O s
1551 -0.168469 158 C px
Vector 220 Occ=2.000000D+00 E=-4.709319D-01
MO Center= -1.0D+01, 1.9D+00, -1.5D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.209277 2 C px 63 0.180385 5 C px
4 -0.176885 1 O py 34 0.166721 3 C py
50 -0.162701 4 C pz 51 0.153819 4 C s
79 0.151030 6 C py
Vector 221 Occ=2.000000D+00 E=-4.699974D-01
MO Center= -1.2D+01, 1.4D+00, -2.7D+01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.191247 43 C s 494 -0.171747 49 C py
481 -0.168516 48 C s 449 -0.152060 46 C py
Vector 222 Occ=2.000000D+00 E=-4.693067D-01
MO Center= -2.0D+01, 2.6D+00, -3.5D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1220 -0.135364 124 C py 1251 -0.135058 126 C pz
1038 0.125334 105 C px 1205 0.122232 123 C py
Vector 223 Occ=2.000000D+00 E=-4.681412D-01
MO Center= -1.9D+01, 1.6D+00, -4.1D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1392 0.186987 144 C s 1419 0.168507 146 C px
1347 -0.162741 141 C s 1374 0.160472 143 C px
1361 0.156589 142 C pz
Vector 224 Occ=2.000000D+00 E=-4.677959D-01
MO Center= -2.2D+01, 1.0D+00, -2.6D+01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
864 0.192728 90 C s 891 0.193337 92 C px
846 0.186272 89 C px 876 -0.180712 91 C px
819 -0.174551 87 C s 831 -0.172596 88 C px
929 0.155676 97 H s
Vector 225 Occ=2.000000D+00 E=-4.649837D-01
MO Center= -1.2D+01, 3.1D+00, -2.3D+01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -0.183745 35 C s 317 -0.171687 34 C py
289 0.169459 32 C s 302 0.167560 33 C py
362 -0.157800 37 C py 347 0.153426 36 C py
374 -0.152620 38 H s
Vector 226 Occ=2.000000D+00 E=-4.647119D-01
MO Center= -2.1D+01, 3.0D+00, -3.2D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
936 0.167357 98 C s
Vector 227 Occ=2.000000D+00 E=-4.626663D-01
MO Center= -1.8D+01, -3.3D+00, -2.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
678 -0.170739 69 C pz 693 0.164689 70 C pz
643 0.157615 65 C py 766 0.155067 75 C px
Vector 228 Occ=2.000000D+00 E=-4.607243D-01
MO Center= -1.9D+01, -3.0D+00, -2.6D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
664 0.189876 68 C s 768 -0.176369 75 C pz
723 -0.172646 72 C pz 781 0.172104 77 H s
739 -0.156463 73 C s 753 0.156646 74 C pz
Vector 229 Occ=2.000000D+00 E=-4.604697D-01
MO Center= -1.9D+01, 2.8D+00, -3.9D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1192 0.141114 122 C s 1267 -0.130074 127 C s
Vector 230 Occ=2.000000D+00 E=-4.601120D-01
MO Center= -1.1D+01, 1.1D+00, -1.6D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.195177 10 C py 146 0.186584 14 C px
Vector 231 Occ=2.000000D+00 E=-4.598842D-01
MO Center= -2.1D+01, 4.0D+00, -4.1D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1521 -0.172911 156 C px 1464 0.166762 152 C s
Vector 232 Occ=2.000000D+00 E=-4.596347D-01
MO Center= -2.0D+01, 2.8D+00, -3.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1124 0.169360 114 C s 1152 -0.157982 116 C py
1107 -0.152687 113 C py
Vector 233 Occ=2.000000D+00 E=-4.593659D-01
MO Center= -1.5D+01, -2.5D+00, -2.7D+01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
596 0.193819 60 C s 564 0.188265 58 C py
609 0.177525 61 C py 551 -0.175710 57 C s
636 0.164900 63 H s 655 -0.160134 66 H s
Vector 234 Occ=2.000000D+00 E=-4.577839D-01
MO Center= -1.2D+01, 2.0D+00, -1.8D+01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.185973 18 C s 134 0.178800 13 C s
236 -0.169138 20 C px 249 -0.159825 21 H s
191 -0.157835 17 C px
Vector 235 Occ=2.000000D+00 E=-4.507450D-01
MO Center= -1.0D+01, 1.6D+00, -1.5D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.193439 5 C s 33 0.183979 3 C px
48 -0.174348 4 C px 21 -0.161239 2 C s
78 0.150994 6 C px
Vector 236 Occ=2.000000D+00 E=-4.499493D-01
MO Center= -1.2D+01, 1.3D+00, -2.7D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.257429 49 C py 449 0.233126 46 C py
508 -0.205617 50 C px 510 -0.160960 50 C pz
463 -0.150790 47 C px
Vector 237 Occ=2.000000D+00 E=-4.482491D-01
MO Center= -2.0D+01, 1.3D+00, -4.0D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1374 0.259707 143 C px 1361 -0.217904 142 C pz
1419 0.191644 146 C px 1406 -0.184200 145 C pz
Vector 238 Occ=2.000000D+00 E=-4.480148D-01
MO Center= -2.1D+01, 9.9D-01, -2.9D+01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
846 0.197828 89 C px 891 0.187437 92 C px
877 0.165629 91 C py
Vector 239 Occ=2.000000D+00 E=-4.456714D-01
MO Center= -2.2D+01, 2.9D+00, -3.0D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
978 0.180694 101 C px 1038 0.162873 105 C px
1023 0.160095 104 C px
Vector 240 Occ=2.000000D+00 E=-4.446841D-01
MO Center= -1.2D+01, 2.8D+00, -2.3D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
317 0.174684 34 C py 347 0.168514 36 C py
316 -0.150534 34 C px
Vector 241 Occ=2.000000D+00 E=-4.421107D-01
MO Center= -1.4D+01, 6.7D-01, -2.7D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.217317 40 S py 529 0.177344 53 O pz
463 -0.155181 47 C px
Vector 242 Occ=2.000000D+00 E=-4.417765D-01
MO Center= -2.1D+01, 8.8D-01, -2.7D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
914 0.243479 95 S px 951 0.194074 99 O s
832 0.185938 88 C py 948 -0.177003 99 O px
Vector 243 Occ=2.000000D+00 E=-4.416950D-01
MO Center= -2.1D+01, 4.8D+00, -4.4D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1566 0.227214 159 C px 1521 0.223582 156 C px
1507 0.217402 155 C py 1552 0.218429 158 C py
1506 0.150863 155 C px
Vector 244 Occ=2.000000D+00 E=-4.405135D-01
MO Center= -1.9D+01, 1.9D+00, -4.2D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1444 -0.228283 149 S pz 1419 0.211126 146 C px
1494 -0.164171 154 O s 1406 -0.158237 145 C pz
Vector 245 Occ=2.000000D+00 E=-4.386734D-01
MO Center= -1.1D+01, 2.8D+00, -2.5D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.263672 45 O px 384 0.254659 40 S px
419 0.231367 44 O py 436 -0.228087 45 O s
421 0.193549 44 O s 385 -0.178805 40 S py
386 0.171520 40 S pz
Vector 246 Occ=2.000000D+00 E=-4.377735D-01
MO Center= -2.1D+01, 1.1D+00, -2.7D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
914 0.230435 95 S px 966 -0.178806 100 O s
708 -0.166060 71 C pz 963 -0.150077 100 O px
Vector 247 Occ=2.000000D+00 E=-4.355953D-01
MO Center= -2.1D+01, 3.1D+00, -3.2D+01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
995 0.166656 102 C pz 980 -0.155800 101 C pz
Vector 248 Occ=2.000000D+00 E=-4.352103D-01
MO Center= -2.0D+01, 2.4D+00, -3.8D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1442 0.187189 149 S px 1092 -0.150673 112 C py
Vector 249 Occ=2.000000D+00 E=-4.341271D-01
MO Center= -2.0D+01, 9.8D-01, -3.5D+01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1442 0.212443 149 S px 1493 0.157385 154 O pz
Vector 250 Occ=2.000000D+00 E=-4.338550D-01
MO Center= -2.0D+01, -6.1D-01, -2.9D+01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
753 0.199433 74 C pz
Vector 251 Occ=2.000000D+00 E=-4.329717D-01
MO Center= -1.2D+01, 2.6D+00, -2.0D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.197360 20 C px 363 0.169564 37 C pz
348 -0.152120 36 C pz
Vector 252 Occ=2.000000D+00 E=-4.313079D-01
MO Center= -1.6D+01, -1.5D+00, -2.9D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
625 0.232060 62 C pz 609 0.183275 61 C py
580 0.175160 59 C pz 564 0.168898 58 C py
Vector 253 Occ=2.000000D+00 E=-4.309107D-01
MO Center= -1.8D+01, 1.2D+00, -3.6D+01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1250 -0.194422 126 C py 1236 0.179698 125 C pz
1442 -0.158992 149 S px
Vector 254 Occ=2.000000D+00 E=-4.299796D-01
MO Center= -1.2D+01, 1.9D+00, -1.9D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.218849 17 C px
Vector 255 Occ=2.000000D+00 E=-4.263468D-01
MO Center= -1.0D+01, 2.0D+00, -1.5D+01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.226121 3 C px 94 -0.213159 7 C py
78 0.207375 6 C px 49 -0.174370 4 C py
127 -0.160871 12 H s
Vector 256 Occ=2.000000D+00 E=-4.206804D-01
MO Center= -2.0D+01, 2.6D+00, -3.4D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1219 0.224623 124 C px
Vector 257 Occ=2.000000D+00 E=-4.174016D-01
MO Center= -1.5D+01, 2.4D-01, -2.4D+01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 -0.115713 53 O pz 787 -0.106894 78 O pz
256 0.106216 23 O py
Vector 258 Occ=2.000000D+00 E=-4.168375D-01
MO Center= -1.3D+01, 8.4D-01, -2.0D+01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.160292 14 C py
Vector 259 Occ=2.000000D+00 E=-4.152110D-01
MO Center= -1.8D+01, 1.8D+00, -4.0D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1313 0.218092 132 O px 1361 0.187397 142 C pz
1376 -0.171137 143 C pz 1264 0.161504 127 C px
Vector 260 Occ=2.000000D+00 E=-4.145180D-01
MO Center= -1.8D+01, 9.7D-01, -2.9D+01, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
877 0.150816 91 C py
Vector 261 Occ=2.000000D+00 E=-4.144499D-01
MO Center= -1.7D+01, -1.9D+00, -2.7D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
692 0.202219 70 C py
Vector 262 Occ=2.000000D+00 E=-4.131009D-01
MO Center= -1.3D+01, 1.9D+00, -2.4D+01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.207729 33 C pz 318 -0.197055 34 C pz
256 0.159812 23 O py 386 -0.160268 40 S pz
Vector 263 Occ=2.000000D+00 E=-4.128010D-01
MO Center= -1.9D+01, 1.1D+00, -2.9D+01, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1025 0.183739 104 C pz 1040 -0.182547 105 C pz
1059 0.155533 108 O pz
Vector 264 Occ=2.000000D+00 E=-4.121490D-01
MO Center= -1.7D+01, 2.2D-01, -2.6D+01, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1025 0.106125 104 C pz 1040 -0.104869 105 C pz
691 0.103211 70 C px
Vector 265 Occ=2.000000D+00 E=-4.116174D-01
MO Center= -1.9D+01, 1.6D+00, -3.1D+01, r^2= 7.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1219 0.119306 124 C px 980 -0.117681 101 C pz
995 0.114390 102 C pz 1091 -0.114493 112 C px
1314 0.113630 132 O py 877 0.108338 91 C py
892 -0.108442 92 C py
Vector 266 Occ=2.000000D+00 E=-4.109220D-01
MO Center= -1.2D+01, 1.3D+00, -1.9D+01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.159399 1 O py 20 -0.159862 2 C pz
Vector 267 Occ=2.000000D+00 E=-4.081617D-01
MO Center= -1.8D+01, -1.4D+00, -2.7D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
677 0.165419 69 C py 721 0.155398 72 C px
Vector 268 Occ=2.000000D+00 E=-4.073951D-01
MO Center= -1.1D+01, 2.3D+00, -1.8D+01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.198934 1 O py 5 -0.182160 1 O pz
255 0.171821 23 O px
Vector 269 Occ=2.000000D+00 E=-4.055379D-01
MO Center= -1.1D+01, 1.6D+00, -1.7D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.162389 14 C pz 256 0.156033 23 O py
Vector 270 Occ=2.000000D+00 E=-4.053179D-01
MO Center= -1.8D+01, 2.0D+00, -3.9D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1313 0.197483 132 O px 1315 -0.180215 132 O pz
1206 0.174574 123 C pz
Vector 271 Occ=2.000000D+00 E=-4.037122D-01
MO Center= -2.0D+01, 8.9D-01, -2.9D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
785 0.159926 78 O px
Vector 272 Occ=2.000000D+00 E=-4.017502D-01
MO Center= -2.0D+01, 1.4D+00, -3.0D+01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1058 0.179531 108 O py 785 -0.150940 78 O px
Vector 273 Occ=2.000000D+00 E=-3.990789D-01
MO Center= -1.2D+01, 1.5D+00, -1.8D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.222675 15 C py 5 -0.168086 1 O pz
Vector 274 Occ=2.000000D+00 E=-3.982376D-01
MO Center= -1.8D+01, 2.8D+00, -3.5D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1204 0.230926 123 C px 1106 0.156739 113 C px
Vector 275 Occ=2.000000D+00 E=-3.947983D-01
MO Center= -1.6D+01, -1.7D+00, -2.6D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
677 0.152107 69 C py 692 -0.151926 70 C py
Vector 276 Occ=2.000000D+00 E=-3.918628D-01
MO Center= -1.6D+01, -3.9D+00, -2.6D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
676 0.211925 69 C px 691 -0.202061 70 C px
Vector 277 Occ=2.000000D+00 E=-3.894867D-01
MO Center= -1.8D+01, 3.2D+00, -3.6D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1221 0.200403 124 C pz 1206 -0.171378 123 C pz
Vector 278 Occ=2.000000D+00 E=-3.886431D-01
MO Center= -1.2D+01, 4.9D-01, -1.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.250796 15 C pz 161 0.194528 15 C px
278 0.193564 29 H s 279 0.165875 29 H s
148 -0.152894 14 C pz
Vector 279 Occ=2.000000D+00 E=-3.872542D-01
MO Center= -2.0D+01, 3.3D+00, -4.1D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1463 -0.147859 152 C pz 1568 -0.146949 159 C pz
1508 -0.140840 155 C pz 1314 0.137741 132 O py
1538 -0.136549 157 C pz
Vector 280 Occ=2.000000D+00 E=-3.845757D-01
MO Center= -2.1D+01, 4.6D+00, -4.3D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1537 0.237935 157 C py 1507 0.190697 155 C py
1584 0.175649 162 H s 1522 -0.170575 156 C py
1567 0.168583 159 C py 1583 0.169033 162 H s
Vector 281 Occ=2.000000D+00 E=-3.814999D-01
MO Center= -1.8D+01, -1.1D+00, -2.7D+01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
787 0.122910 78 O pz 691 0.118837 70 C px
768 0.117516 75 C pz
Vector 282 Occ=2.000000D+00 E=-3.801766D-01
MO Center= -1.5D+01, -5.4D-01, -2.6D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 0.178589 53 O pz
Vector 283 Occ=2.000000D+00 E=-3.788685D-01
MO Center= -1.9D+01, 2.8D+00, -4.0D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1537 0.129938 157 C py 1522 -0.127765 156 C py
1507 0.121500 155 C py
Vector 284 Occ=2.000000D+00 E=-3.786971D-01
MO Center= -1.0D+01, 1.6D+00, -1.5D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.279413 1 O py 8 0.189588 1 O py
146 -0.156499 14 C px
Vector 285 Occ=2.000000D+00 E=-3.765722D-01
MO Center= -1.8D+01, 5.1D-01, -2.9D+01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
479 0.114228 48 C py
Vector 286 Occ=2.000000D+00 E=-3.750503D-01
MO Center= -1.9D+01, 1.9D+00, -3.2D+01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1107 -0.106300 113 C py 933 0.102431 98 C px
1137 -0.100829 115 C py 1077 -0.096467 111 C py
Vector 287 Occ=2.000000D+00 E=-3.739012D-01
MO Center= -1.9D+01, 6.0D-01, -2.9D+01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
816 0.143030 87 C px 846 0.130174 89 C px
Vector 288 Occ=2.000000D+00 E=-3.734563D-01
MO Center= -1.9D+01, 1.4D+00, -3.7D+01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1344 0.124416 141 C px 1389 -0.116522 144 C px
1406 -0.113307 145 C pz
Vector 289 Occ=2.000000D+00 E=-3.726596D-01
MO Center= -2.1D+01, 2.7D+00, -3.3D+01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
978 0.173597 101 C px 934 0.163963 98 C py
1008 0.155381 103 C px 1038 0.155487 105 C px
Vector 290 Occ=2.000000D+00 E=-3.719517D-01
MO Center= -1.2D+01, 2.5D+00, -2.0D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.175314 32 C py 347 0.169583 36 C py
Vector 291 Occ=2.000000D+00 E=-3.708214D-01
MO Center= -1.2D+01, 1.9D+00, -2.1D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.166037 13 C px 176 -0.162145 16 C px
Vector 292 Occ=2.000000D+00 E=-3.658439D-01
MO Center= -2.2D+01, 5.0D+00, -4.4D+01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1536 -0.248512 157 C px 1461 0.228876 152 C px
1551 0.223484 158 C px 1521 0.218631 156 C px
1506 -0.209043 155 C px 1566 -0.194112 159 C px
1586 0.164709 163 H s 1582 -0.160428 161 H s
1585 0.151672 163 H s 1579 0.150211 160 H s
Vector 293 Occ=2.000000D+00 E=-3.645232D-01
MO Center= -1.7D+01, -1.9D+00, -2.6D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
529 0.167147 53 O pz 661 0.157298 68 C px
Vector 294 Occ=2.000000D+00 E=-3.607798D-01
MO Center= -1.9D+01, 2.3D+00, -3.7D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1314 0.166818 132 O py
Vector 295 Occ=2.000000D+00 E=-3.575443D-01
MO Center= -1.9D+01, -1.7D+00, -2.7D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
787 0.196168 78 O pz
Vector 296 Occ=2.000000D+00 E=-3.568378D-01
MO Center= -1.9D+01, 2.0D+00, -3.5D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1122 0.157592 114 C py
Vector 297 Occ=2.000000D+00 E=-3.567072D-01
MO Center= -1.2D+01, 1.9D+00, -1.8D+01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.167269 10 C py
Vector 298 Occ=2.000000D+00 E=-3.541267D-01
MO Center= -1.9D+01, 2.4D+00, -3.5D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1170 0.189613 119 C px 1121 -0.152008 114 C px
1219 -0.151466 124 C px
Vector 299 Occ=2.000000D+00 E=-3.522061D-01
MO Center= -1.4D+01, -3.8D-01, -2.2D+01, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
550 0.125744 57 C pz 255 0.116916 23 O px
4 -0.114141 1 O py
Vector 300 Occ=2.000000D+00 E=-3.512000D-01
MO Center= -1.3D+01, 6.4D-02, -2.1D+01, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.137698 1 O py 255 -0.129443 23 O px
Vector 301 Occ=2.000000D+00 E=-3.482108D-01
MO Center= -1.1D+01, 1.1D+00, -1.6D+01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.199454 13 C py 163 -0.173005 15 C pz
114 0.164094 10 C pz
Vector 302 Occ=2.000000D+00 E=-3.467704D-01
MO Center= -1.7D+01, -2.9D+00, -2.7D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
594 0.211200 60 C py 642 -0.196483 65 C px
Vector 303 Occ=2.000000D+00 E=-3.449158D-01
MO Center= -1.9D+01, 2.2D+00, -3.4D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1172 0.198478 119 C pz 1191 -0.189962 122 C pz
1121 0.165244 114 C px 1058 0.155612 108 O py
Vector 304 Occ=2.000000D+00 E=-3.419842D-01
MO Center= -1.2D+01, 2.5D+00, -1.9D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.199868 23 O py 255 0.151682 23 O px
206 -0.150480 18 C px
Vector 305 Occ=2.000000D+00 E=-3.357796D-01
MO Center= -2.0D+01, 2.1D+00, -3.2D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1058 0.207684 108 O py
Vector 306 Occ=2.000000D+00 E=-3.332624D-01
MO Center= -1.8D+01, 1.4D+00, -3.6D+01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1313 0.195812 132 O px 1170 0.151560 119 C px
Vector 307 Occ=2.000000D+00 E=-3.329789D-01
MO Center= -1.2D+01, 1.6D+00, -1.8D+01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.183863 5 C pz 114 -0.183619 10 C pz
79 -0.163075 6 C py 256 -0.152176 23 O py
Vector 308 Occ=2.000000D+00 E=-3.320004D-01
MO Center= -1.7D+01, -1.1D+00, -2.8D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 0.165776 60 C px
Vector 309 Occ=2.000000D+00 E=-3.304594D-01
MO Center= -1.9D+01, -1.6D+00, -2.7D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
785 0.182719 78 O px 643 0.171050 65 C py
Vector 310 Occ=2.000000D+00 E=-3.280302D-01
MO Center= -1.8D+01, 2.7D+00, -3.5D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1171 0.264563 119 C py 1205 -0.221748 123 C py
1190 -0.177116 122 C py 1220 -0.166297 124 C py
1235 0.151871 125 C py
Vector 311 Occ=2.000000D+00 E=-3.271931D-01
MO Center= -1.2D+01, 1.7D+00, -2.5D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.254084 45 O px 418 0.251931 44 O px
434 0.193435 45 O py 392 0.185376 40 S dxy
419 0.174578 44 O py 422 0.173935 44 O px
437 0.172102 45 O px 406 0.165758 43 C s
Vector 312 Occ=2.000000D+00 E=-3.264359D-01
MO Center= -2.1D+01, 1.9D+00, -4.5D+01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1493 0.307357 154 O pz 1478 0.267008 153 O pz
1477 0.235495 153 O py 1497 0.209000 154 O pz
1492 0.196260 154 O py 1464 -0.186711 152 C s
1482 0.182910 153 O pz 1392 -0.175097 144 C s
1451 -0.165474 149 S dxz 1481 0.160254 153 O py
Vector 313 Occ=2.000000D+00 E=-3.261880D-01
MO Center= -1.1D+01, 1.1D+00, -1.6D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.192300 13 C pz 48 0.174869 4 C px
112 0.167136 10 C px 113 -0.151272 10 C py
Vector 314 Occ=2.000000D+00 E=-3.251172D-01
MO Center= -1.4D+01, -1.1D+00, -2.7D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
644 0.201236 65 C pz 418 -0.173580 44 O px
693 -0.168958 70 C pz 433 -0.159249 45 O px
527 0.159708 53 O px 595 -0.151651 60 C pz
Vector 315 Occ=2.000000D+00 E=-3.233702D-01
MO Center= -2.3D+01, 3.7D+00, -2.7D+01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
964 0.345116 100 O py 949 0.306239 99 O py
968 0.230745 100 O py 950 0.223155 99 O pz
953 0.206672 99 O py 864 0.198386 90 C s
919 0.168692 95 S py 965 0.155433 100 O pz
954 0.154060 99 O pz
Vector 316 Occ=2.000000D+00 E=-3.208337D-01
MO Center= -1.1D+01, 1.4D+00, -1.5D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.223479 10 C px 161 -0.208069 15 C px
5 -0.195602 1 O pz 50 0.163916 4 C pz
63 -0.164105 5 C px
Vector 317 Occ=2.000000D+00 E=-3.141645D-01
MO Center= -2.1D+01, 1.8D+00, -4.5D+01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1492 -0.332736 154 O py 1477 0.318617 153 O py
1496 -0.250194 154 O py 1481 0.237270 153 O py
1476 -0.234836 153 O px 1491 0.215007 154 O px
1480 -0.174927 153 O px 1493 0.158536 154 O pz
1495 0.158749 154 O px
Vector 318 Occ=2.000000D+00 E=-3.135616D-01
MO Center= -1.0D+01, 3.8D+00, -2.6D+01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 0.402514 44 O pz 435 -0.366303 45 O pz
424 0.300091 44 O pz 439 -0.274678 45 O pz
419 0.199776 44 O py 434 -0.176102 45 O py
Vector 319 Occ=2.000000D+00 E=-3.121359D-01
MO Center= -2.3D+01, 4.0D+00, -2.7D+01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
965 -0.344770 100 O pz 950 0.342758 99 O pz
954 0.255371 99 O pz 969 -0.256411 100 O pz
949 -0.235043 99 O py 953 -0.180302 99 O py
964 0.174390 100 O py 923 -0.161345 95 S dxz
Vector 320 Occ=2.000000D+00 E=-2.983156D-01
MO Center= -2.1D+01, 1.9D+00, -4.5D+01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1478 0.413566 153 O pz 1491 -0.328118 154 O px
1482 0.292636 153 O pz 1492 -0.276289 154 O py
1495 -0.235079 154 O px 1496 -0.195310 154 O py
Vector 321 Occ=2.000000D+00 E=-2.974695D-01
MO Center= -1.0D+01, 3.7D+00, -2.6D+01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.436873 44 O px 434 -0.398851 45 O py
422 0.309319 44 O px 438 -0.286122 45 O py
435 0.196791 45 O pz
Vector 322 Occ=2.000000D+00 E=-2.971628D-01
MO Center= -2.3D+01, 4.1D+00, -2.7D+01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
963 0.353804 100 O px 949 0.339758 99 O py
967 0.250277 100 O px 948 0.246970 99 O px
953 0.240903 99 O py 918 0.176486 95 S px
952 0.174996 99 O px 964 -0.173298 100 O py
922 -0.163630 95 S dxy 965 -0.162798 100 O pz
Vector 323 Occ=2.000000D+00 E=-2.898819D-01
MO Center= -2.1D+01, 2.3D+00, -4.5D+01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1477 0.265641 153 O py 1392 0.247529 144 C s
1464 -0.232238 152 C s 1462 0.225681 152 C py
1476 -0.225697 153 O px 1491 -0.220281 154 O px
1391 -0.184973 144 C pz 1481 0.180617 153 O py
1492 0.172510 154 O py 1466 0.170432 152 C py
Vector 324 Occ=2.000000D+00 E=-2.892355D-01
MO Center= -1.1D+01, 3.2D+00, -2.6D+01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.315524 45 O pz 420 0.288974 44 O pz
334 -0.254443 35 C s 406 0.233792 43 C s
333 0.230135 35 C pz 439 0.209852 45 O pz
390 0.208349 40 S pz 424 0.190821 44 O pz
337 0.183631 35 C pz 405 0.175022 43 C pz
Vector 325 Occ=2.000000D+00 E=-2.876022D-01
MO Center= -2.3D+01, 3.4D+00, -2.7D+01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
950 0.303816 99 O pz 965 0.290436 100 O pz
936 0.257826 98 C s 935 0.247891 98 C pz
864 -0.234109 90 C s 920 0.207069 95 S pz
939 0.200361 98 C pz 954 0.201198 99 O pz
969 0.191345 100 O pz 862 -0.184698 90 C py
Vector 326 Occ=2.000000D+00 E=-2.816972D-01
MO Center= -2.0D+01, 3.1D+00, -4.3D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1463 0.236425 152 C pz 1538 -0.219302 157 C pz
1360 -0.181173 142 C py 1345 -0.177285 141 C py
1467 0.163764 152 C pz 1390 0.158684 144 C py
1542 -0.151034 157 C pz
Vector 327 Occ=2.000000D+00 E=-2.789258D-01
MO Center= -1.2D+01, 1.3D+00, -2.7D+01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
495 -0.234723 49 C pz 450 0.220237 46 C pz
510 -0.194811 50 C pz 448 -0.190954 46 C px
465 0.186099 47 C pz 493 0.184783 49 C px
499 -0.170685 49 C pz 463 -0.158788 47 C px
454 0.153536 46 C pz 508 0.152419 50 C px
Vector 328 Occ=2.000000D+00 E=-2.767149D-01
MO Center= -1.9D+01, 1.7D+00, -4.2D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1420 0.272980 146 C py 1405 0.260165 145 C py
1375 -0.247182 143 C py 1360 -0.238709 142 C py
1424 0.197527 146 C py 1409 0.180972 145 C py
1379 -0.176446 143 C py 1364 -0.169416 142 C py
Vector 329 Occ=2.000000D+00 E=-2.766787D-01
MO Center= -2.2D+01, 6.2D-01, -2.6D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
893 -0.275948 92 C pz 848 0.269518 89 C pz
833 0.219530 88 C pz 878 -0.211069 91 C pz
897 -0.201221 92 C pz 852 0.190435 89 C pz
837 0.160753 88 C pz
Vector 330 Occ=2.000000D+00 E=-2.742181D-01
MO Center= -1.3D+01, 1.6D+00, -2.6D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 0.197042 48 C pz 403 0.186505 43 C px
465 0.176814 47 C pz
Vector 331 Occ=2.000000D+00 E=-2.733854D-01
MO Center= -2.3D+01, 3.4D+00, -3.0D+01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
979 0.248498 101 C py 994 0.234647 102 C py
1024 -0.229758 104 C py 1039 -0.217574 105 C py
983 0.173024 101 C py 998 0.163920 102 C py
1028 -0.163779 104 C py 978 0.151758 101 C px
1023 -0.151509 104 C px 1043 -0.150548 105 C py
Vector 332 Occ=2.000000D+00 E=-2.725847D-01
MO Center= -1.2D+01, 3.1D+00, -2.3D+01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.231060 36 C px 361 0.214020 37 C px
301 -0.209477 33 C px 316 -0.196046 34 C px
350 0.155693 36 C px 365 0.155547 37 C px
305 -0.151420 33 C px
Vector 333 Occ=2.000000D+00 E=-2.706015D-01
MO Center= -2.1D+01, 4.8D+00, -4.4D+01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1508 0.273593 155 C pz 1568 -0.272087 159 C pz
1523 0.269487 156 C pz 1553 -0.265685 158 C pz
1527 0.191779 156 C pz 1512 0.188315 155 C pz
1557 -0.188818 158 C pz 1572 -0.188261 159 C pz
Vector 334 Occ=2.000000D+00 E=-2.694455D-01
MO Center= -2.1D+01, 1.9D-01, -2.7D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
833 0.200754 88 C pz 818 0.193869 87 C pz
878 -0.170962 91 C pz 787 -0.165734 78 O pz
863 -0.162847 90 C pz
Vector 335 Occ=2.000000D+00 E=-2.642987D-01
MO Center= -2.0D+01, 1.5D+00, -3.2D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1093 0.197038 112 C pz 1138 -0.196080 115 C pz
1153 -0.194373 116 C pz 1108 0.190805 113 C pz
Vector 336 Occ=2.000000D+00 E=-2.633868D-01
MO Center= -1.8D+01, -1.0D+00, -2.9D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
707 0.168311 71 C py 752 -0.159454 74 C py
Vector 337 Occ=2.000000D+00 E=-2.632276D-01
MO Center= -1.9D+01, 2.0D+00, -3.9D+01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1234 0.245186 125 C px 1279 -0.242501 128 C px
1238 0.178337 125 C px 1249 0.176465 126 C px
1283 -0.174437 128 C px 1294 -0.169304 129 C px
Vector 338 Occ=2.000000D+00 E=-2.613651D-01
MO Center= -1.4D+01, 1.0D+00, -2.2D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.164404 16 C py 222 -0.157068 19 C py
223 -0.155298 19 C pz
Vector 339 Occ=2.000000D+00 E=-2.605245D-01
MO Center= -1.6D+01, 4.9D-01, -2.7D+01, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
563 0.135579 58 C px 578 0.131418 59 C px
608 -0.123344 61 C px
Vector 340 Occ=2.000000D+00 E=-2.596294D-01
MO Center= -1.9D+01, 1.5D+00, -3.7D+01, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1294 -0.172511 129 C px 1249 0.165598 126 C px
1345 -0.155169 141 C py
Vector 341 Occ=2.000000D+00 E=-2.558600D-01
MO Center= -1.2D+01, 2.0D+00, -1.9D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.162677 3 C pz
Vector 342 Occ=2.000000D+00 E=-2.536422D-01
MO Center= -2.0D+01, 2.4D+00, -3.1D+01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1123 0.167539 114 C pz
Vector 343 Occ=2.000000D+00 E=-2.514551D-01
MO Center= -1.2D+01, 2.3D+00, -1.8D+01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.167414 7 C pz
Vector 344 Occ=2.000000D+00 E=-2.404731D-01
MO Center= -1.9D+01, 4.9D-02, -2.9D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
662 0.154777 68 C py
Vector 345 Occ=2.000000D+00 E=-2.369356D-01
MO Center= -1.9D+01, 1.4D+00, -3.0D+01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1058 0.192898 108 O py
Vector 346 Occ=2.000000D+00 E=-2.336939D-01
MO Center= -1.3D+01, 2.3D+00, -2.1D+01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.232034 23 O py 260 0.177080 23 O py
132 0.160368 13 C py 331 0.158642 35 C px
207 -0.155345 18 C py
Vector 347 Occ=2.000000D+00 E=-2.277626D-01
MO Center= -1.8D+01, 1.3D+00, -3.6D+01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1189 0.210202 122 C px 1264 -0.186843 127 C px
1313 0.165075 132 O px 1314 0.155646 132 O py
Vector 348 Occ=2.000000D+00 E=-2.267485D-01
MO Center= -1.7D+01, -1.3D+00, -2.8D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
593 0.184640 60 C px 548 -0.158702 57 C px
527 0.154675 53 O px
Vector 349 Occ=2.000000D+00 E=-2.182683D-01
MO Center= -1.0D+01, 2.1D+00, -1.4D+01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.217722 5 C pz 5 0.209177 1 O pz
20 -0.187379 2 C pz 64 -0.182137 5 C py
4 -0.177983 1 O py 9 0.172715 1 O pz
19 0.158176 2 C py
Vector 350 Occ=0.000000D+00 E=-5.107065D-02
MO Center= -2.0D+01, 3.0D+00, -4.3D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1467 0.280790 152 C pz 1542 0.275272 157 C pz
1345 0.249201 141 C py 1349 0.244003 141 C py
1538 0.230152 157 C pz 1394 0.228289 144 C py
1409 -0.217898 145 C py 1463 0.206381 152 C pz
1512 -0.201603 155 C pz 1572 -0.200525 159 C pz
Vector 351 Occ=0.000000D+00 E=-4.994327D-02
MO Center= -1.2D+01, 2.2D+00, -2.6D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.241736 43 C px 480 -0.235064 48 C pz
484 -0.234922 48 C pz 335 0.219377 35 C px
409 -0.197314 43 C pz 388 0.194647 40 S px
514 0.190517 50 C pz 482 0.184579 48 C px
320 -0.179196 34 C px 286 0.177081 32 C px
Vector 352 Occ=0.000000D+00 E=-4.417033D-02
MO Center= -2.2D+01, 1.7D+00, -2.7D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
818 0.282189 87 C pz 822 0.277486 87 C pz
867 0.278760 90 C pz 938 0.251372 98 C py
882 -0.231710 91 C pz 863 0.202721 90 C pz
852 -0.185448 89 C pz 878 -0.184220 91 C pz
866 0.175233 90 C py 1009 0.166368 103 C py
Vector 353 Occ=0.000000D+00 E=-3.336320D-02
MO Center= -1.2D+01, 1.5D+00, -2.6D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 0.288562 49 C pz 454 0.264690 46 C pz
452 -0.257067 46 C px 469 -0.239912 47 C pz
514 -0.219763 50 C pz 495 0.209018 49 C pz
450 0.205830 46 C pz 497 -0.205339 49 C px
320 0.199460 34 C px 448 -0.187309 46 C px
Vector 354 Occ=0.000000D+00 E=-3.177785D-02
MO Center= -1.9D+01, 2.0D+00, -4.1D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1379 0.367449 143 C py 1424 0.342484 146 C py
1375 0.273224 143 C py 1420 0.257538 146 C py
1364 -0.254396 142 C py 1409 -0.223405 145 C py
1572 -0.200912 159 C pz 1360 -0.188469 142 C py
1527 -0.180887 156 C pz 1405 -0.168329 145 C py
Vector 355 Occ=0.000000D+00 E=-3.108231D-02
MO Center= -2.2D+01, 1.2D+00, -2.8D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
852 0.335906 89 C pz 897 0.312282 92 C pz
848 0.260473 89 C pz 893 0.237581 92 C pz
837 -0.231854 88 C pz 882 -0.188006 91 C pz
1042 -0.186665 105 C px 833 -0.165672 88 C pz
936 -0.155759 98 C s
Vector 356 Occ=0.000000D+00 E=-2.883889D-02
MO Center= -2.2D+01, 2.3D+00, -3.0D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1043 0.301851 105 C py 998 0.258798 102 C py
1039 0.223341 105 C py 994 0.204913 102 C py
837 -0.192230 88 C pz 882 -0.191655 91 C pz
1112 0.181733 113 C pz 1157 0.178413 116 C pz
997 0.170179 102 C px 1028 -0.158020 104 C py
Vector 357 Occ=0.000000D+00 E=-2.505891D-02
MO Center= -1.2D+01, 2.1D+00, -2.3D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.260119 37 C px 320 0.251450 34 C px
316 0.204049 34 C px 305 -0.191237 33 C px
361 0.190916 37 C px 321 0.175178 34 C py
469 0.165530 47 C pz 514 0.162645 50 C pz
350 -0.160366 36 C px
Vector 358 Occ=0.000000D+00 E=-2.313659D-02
MO Center= -2.0D+01, 2.9D+00, -4.0D+01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1527 -0.228431 156 C pz 1572 -0.227332 159 C pz
1409 0.217383 145 C py 1364 0.210786 142 C py
1542 0.210657 157 C pz 1283 -0.197384 128 C px
1394 -0.198324 144 C py 1467 0.193988 152 C pz
1349 -0.186073 141 C py 1405 0.181147 145 C py
Vector 359 Occ=0.000000D+00 E=-2.206522D-02
MO Center= -2.1D+01, 2.3D+00, -3.2D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
983 0.233100 101 C py 938 -0.197788 98 C py
1013 -0.191500 103 C py 979 0.189890 101 C py
1009 -0.189339 103 C py 1097 0.189510 112 C pz
1028 0.173627 104 C py 934 -0.167008 98 C py
1027 0.161238 104 C px 1142 0.160888 115 C pz
Vector 360 Occ=0.000000D+00 E=-1.863661D-02
MO Center= -1.2D+01, 2.3D+00, -2.3D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.222980 32 C px 350 -0.218665 36 C px
290 0.215561 32 C px 305 -0.205684 33 C px
335 0.195297 35 C px 409 0.194006 43 C pz
331 0.172946 35 C px 405 0.171699 43 C pz
484 0.163550 48 C pz 346 -0.160404 36 C px
Vector 361 Occ=0.000000D+00 E=-1.845503D-02
MO Center= -2.1D+01, 4.3D+00, -4.3D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1512 0.398241 155 C pz 1557 0.398846 158 C pz
1508 0.303454 155 C pz 1553 0.304332 158 C pz
1527 -0.247282 156 C pz 1572 -0.241426 159 C pz
1568 -0.190073 159 C pz 1523 -0.188408 156 C pz
1542 -0.150628 157 C pz
Vector 362 Occ=0.000000D+00 E=-1.673822D-02
MO Center= -1.8D+01, -2.0D+00, -2.6D+01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
771 0.276815 75 C py 726 0.263807 72 C py
567 -0.235655 58 C px 612 -0.224924 61 C px
767 0.211944 75 C py 722 0.207846 72 C py
563 -0.170861 58 C px 608 -0.170593 61 C px
770 0.171336 75 C px 725 0.161182 72 C px
Vector 363 Occ=0.000000D+00 E=-1.478282D-02
MO Center= -2.1D+01, 2.8D+00, -3.3D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1142 0.330720 115 C pz 1097 0.315751 112 C pz
1138 0.257041 115 C pz 1093 0.248822 112 C pz
1028 -0.208157 104 C py 1082 -0.206867 111 C pz
983 -0.202876 101 C py 1096 -0.181141 112 C py
1024 -0.170228 104 C py 1127 -0.163999 114 C pz
Vector 364 Occ=0.000000D+00 E=-1.373484D-02
MO Center= -1.9D+01, 2.0D+00, -3.8D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1238 0.282815 125 C px 1253 -0.269986 126 C px
1283 0.265826 128 C px 1298 -0.235738 129 C px
1279 0.221241 128 C px 1409 0.209988 145 C py
1234 0.204292 125 C px 1249 -0.202309 126 C px
1364 0.195833 142 C py 1294 -0.189002 129 C px
Vector 365 Occ=0.000000D+00 E=-1.216158D-02
MO Center= -1.2D+01, 1.9D+00, -1.9D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.226838 20 C py 196 0.188914 17 C py
227 -0.182947 19 C pz 197 0.172762 17 C pz
182 -0.168292 16 C pz 99 0.163062 7 C pz
54 0.161947 4 C pz 350 -0.162011 36 C px
226 -0.161179 19 C py 181 -0.158614 16 C py
Vector 366 Occ=0.000000D+00 E=-1.046622D-02
MO Center= -1.6D+01, -1.0D+00, -2.6D+01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
582 0.234578 59 C px 627 0.219210 62 C px
578 0.183492 59 C px 756 0.174458 74 C py
567 -0.169522 58 C px 612 -0.169841 61 C px
623 0.166841 62 C px 726 -0.166122 72 C py
711 0.162360 71 C py 646 -0.160462 65 C px
Vector 367 Occ=0.000000D+00 E=-8.566865D-03
MO Center= -1.8D+01, -1.0D-01, -3.0D+01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
666 0.209280 68 C py 741 0.203133 73 C py
1298 0.180060 129 C px 711 -0.176677 71 C py
662 0.173310 68 C py 737 0.171311 73 C py
1253 0.159186 126 C px
Vector 368 Occ=0.000000D+00 E=-7.635354D-03
MO Center= -1.9D+01, 1.1D+00, -3.2D+01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1298 -0.207061 129 C px 1268 0.193851 127 C px
1193 0.177469 122 C px 1253 -0.173714 126 C px
1112 -0.168558 113 C pz 1264 0.168546 127 C px
1294 -0.165316 129 C px 1082 0.155858 111 C pz
1157 -0.152828 116 C pz 711 -0.151763 71 C py
Vector 369 Occ=0.000000D+00 E=-5.635517D-03
MO Center= -1.2D+01, 1.9D+00, -2.0D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.207741 13 C pz 211 0.200924 18 C py
212 0.201242 18 C pz 136 0.193445 13 C py
197 -0.192012 17 C pz 207 0.191808 18 C py
241 -0.190305 20 C py 242 -0.190672 20 C pz
196 -0.182001 17 C py 132 0.175162 13 C py
Vector 370 Occ=0.000000D+00 E=-3.514886D-03
MO Center= -1.1D+01, 2.1D+00, -1.6D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.249446 3 C pz 84 0.243623 6 C pz
83 -0.232857 6 C py 181 -0.213344 16 C py
80 0.211208 6 C pz 226 -0.195444 19 C py
38 -0.191116 3 C py 136 0.189247 13 C py
99 -0.180450 7 C pz 35 0.179327 3 C pz
Vector 371 Occ=0.000000D+00 E= 3.850306D-04
MO Center= -1.9D+01, 2.2D+00, -3.7D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1193 0.321094 122 C px 1268 0.318518 127 C px
1189 0.275848 122 C px 1238 -0.271534 125 C px
1264 0.272109 127 C px 1283 -0.228856 128 C px
1127 -0.223084 114 C pz 1234 -0.210465 125 C px
1207 -0.198856 123 C s 1112 0.189725 113 C pz
Vector 372 Occ=0.000000D+00 E= 1.926563D-03
MO Center= -1.6D+01, -2.5D+00, -2.7D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
597 0.314368 60 C px 552 0.299725 57 C px
593 0.264457 60 C px 548 0.251297 57 C px
612 -0.228190 61 C px 567 -0.213405 58 C px
741 0.203301 73 C py 666 0.201016 68 C py
608 -0.172131 61 C px 694 -0.169042 70 C s
Vector 373 Occ=0.000000D+00 E= 1.199286D-02
MO Center= -1.0D+01, 1.9D+00, -1.4D+01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.309921 5 C pz 24 0.298740 2 C pz
68 -0.275834 5 C py 20 0.264683 2 C pz
65 0.264864 5 C pz 23 -0.250285 2 C py
164 -0.233710 15 C s 19 -0.224689 2 C py
54 -0.225161 4 C pz 64 -0.217882 5 C py
Vector 374 Occ=0.000000D+00 E= 5.852926D-02
MO Center= -1.1D+01, 2.3D+00, -2.5D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.704528 55 H s 377 0.696226 39 H s
387 0.550863 40 S s 522 0.515897 51 H s
398 0.460860 41 H s 496 -0.444799 49 C s
541 0.443083 54 H s 466 -0.427585 47 C s
524 0.409747 52 H s 319 -0.401138 34 C s
Vector 375 Occ=0.000000D+00 E= 6.058393D-02
MO Center= -2.1D+01, 3.1D+00, -4.4D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1445 0.593311 149 S s 1588 0.581797 164 H s
1435 0.557486 148 H s 1456 0.547510 150 H s
1580 0.533673 160 H s 1524 -0.499127 156 C s
1554 -0.488279 158 C s 1586 0.443838 163 H s
1582 0.436261 161 H s 1584 0.413918 162 H s
Vector 376 Occ=0.000000D+00 E= 6.420177D-02
MO Center= -2.2D+01, 2.5D+00, -2.8D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
917 0.619378 95 S s 1073 0.555991 110 H s
928 0.542873 96 H s 907 0.467052 94 H s
930 0.462675 97 H s 1041 -0.449097 105 C s
1052 0.444886 106 H s 894 -0.440894 92 C s
905 0.426638 93 H s 1071 0.419952 109 H s
Vector 377 Occ=0.000000D+00 E= 6.513865D-02
MO Center= -7.8D+00, 2.8D+00, -1.2D+01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
545 1.342466 56 H s 6 -1.011838 1 O s
107 0.632979 8 H s 37 -0.527136 3 C px
7 -0.421470 1 O px 38 0.352886 3 C py
21 -0.350596 2 C s 23 0.282172 2 C py
3 -0.264346 1 O px 24 0.228085 2 C pz
Vector 378 Occ=0.000000D+00 E= 7.361248D-02
MO Center= -1.8D+01, 7.3D-01, -3.2D+01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1207 0.716017 123 C s 1222 0.670569 124 C s
1329 -0.507449 134 H s 679 -0.503884 69 C s
694 -0.485261 70 C s 1308 -0.482434 130 H s
1167 -0.388255 118 H s 1331 -0.382258 135 H s
1333 -0.367814 136 H s 1337 -0.358580 138 H s
Vector 379 Occ=0.000000D+00 E= 7.448062D-02
MO Center= -1.8D+01, -1.3D+00, -2.9D+01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
679 0.740483 69 C s 694 0.713049 70 C s
1207 0.497417 123 C s 780 -0.483993 76 H s
801 -0.485002 80 H s 1222 0.474428 124 C s
656 -0.430181 66 H s 639 -0.378429 64 H s
805 -0.373631 82 H s 803 -0.365204 81 H s
Vector 380 Occ=0.000000D+00 E= 8.077066D-02
MO Center= -1.2D+01, 7.8D-01, -1.8D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.936223 15 C s 149 0.856510 14 C s
250 -0.667871 21 H s 283 -0.520056 31 H s
271 -0.508425 25 H s 109 -0.486635 9 H s
252 -0.439447 22 H s 273 -0.424695 26 H s
277 -0.416602 28 H s 126 -0.414483 11 H s
Vector 381 Occ=0.000000D+00 E= 8.400605D-02
MO Center= -1.7D+01, -3.3D-01, -2.7D+01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
658 0.469313 67 H s 637 0.454609 63 H s
656 0.454443 66 H s 611 -0.410185 61 C s
639 0.408215 64 H s 782 -0.389173 77 H s
799 -0.351185 79 H s 581 -0.340606 59 C s
780 -0.342173 76 H s 769 0.326203 75 C s
Vector 382 Occ=0.000000D+00 E= 8.499121D-02
MO Center= -2.0D+01, 2.7D+00, -3.8D+01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1433 0.528811 147 H s 1586 -0.512966 163 H s
1584 -0.483736 162 H s 1458 0.465342 151 H s
1582 -0.462324 161 H s 1435 0.411934 148 H s
1554 0.409958 158 C s 1539 0.391300 157 C s
1362 -0.388609 142 C s 1407 -0.380135 145 C s
Vector 383 Occ=0.000000D+00 E= 8.756207D-02
MO Center= -2.1D+01, 2.5D+00, -3.4D+01, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1071 0.523383 109 H s 1073 0.465951 110 H s
905 -0.463621 93 H s 981 -0.431234 101 C s
1026 -0.426180 104 C s 930 -0.408093 97 H s
1433 0.408202 147 H s 1586 -0.395263 163 H s
1054 0.390715 107 H s 1584 -0.369492 162 H s
Vector 384 Occ=0.000000D+00 E= 8.998718D-02
MO Center= -2.0D+01, 2.9D+00, -3.4D+01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1167 0.587620 118 H s 1186 0.564777 121 H s
1165 0.559184 117 H s 1184 0.479776 120 H s
1109 -0.474516 113 C s 1154 -0.429069 116 C s
1073 -0.401026 110 H s 1071 -0.389224 109 H s
1094 -0.372146 112 C s 1139 -0.363447 115 C s
Vector 385 Occ=0.000000D+00 E= 9.104763D-02
MO Center= -1.5D+01, 1.5D+00, -2.5D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
524 -0.580220 52 H s 375 0.528235 38 H s
541 -0.515764 54 H s 400 0.481149 42 H s
694 -0.385814 70 C s 451 0.380492 46 C s
304 -0.373323 33 C s 679 -0.374569 69 C s
466 0.367435 47 C s 377 0.362613 39 H s
Vector 386 Occ=0.000000D+00 E= 9.336452D-02
MO Center= -1.6D+01, 1.8D+00, -2.5D+01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.414940 36 C s 389 -0.372078 40 S py
694 -0.350877 70 C s 981 0.337253 101 C s
421 0.299649 44 O s 951 0.297414 99 O s
375 -0.292538 38 H s 109 0.290638 9 H s
524 0.287780 52 H s 107 0.283815 8 H s
Vector 387 Occ=0.000000D+00 E= 9.399553D-02
MO Center= -1.1D+01, 2.1D+00, -1.9D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.614569 24 H s 252 0.582143 22 H s
107 -0.534788 8 H s 109 -0.514923 9 H s
179 -0.493077 16 C s 126 -0.486831 11 H s
51 0.477350 4 C s 250 0.468387 21 H s
271 0.449421 25 H s 128 -0.435084 12 H s
Vector 388 Occ=0.000000D+00 E= 9.616343D-02
MO Center= -1.5D+01, 1.1D+00, -2.6D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 0.506787 40 S py 421 -0.460415 44 O s
451 -0.418103 46 C s 639 -0.417041 64 H s
637 -0.404767 63 H s 782 0.375029 77 H s
780 0.351980 76 H s 566 0.325194 58 C s
656 -0.318166 66 H s 349 -0.304016 36 C s
Vector 389 Occ=0.000000D+00 E= 9.715413D-02
MO Center= -2.0D+01, 2.7D+00, -4.2D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1222 0.384067 124 C s 1479 -0.375244 153 O s
1329 -0.342935 134 H s 1186 0.337137 121 H s
1447 -0.324760 149 S py 1448 -0.323626 149 S pz
1446 -0.321369 149 S px 1509 -0.305362 155 C s
1349 0.300472 141 C py 1165 0.282526 117 H s
Vector 390 Occ=0.000000D+00 E= 9.935819D-02
MO Center= -2.1D+01, 2.7D+00, -4.4D+01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1446 0.722100 149 S px 1494 -0.643127 154 O s
1448 -0.519265 149 S pz 1377 0.509059 143 C s
1479 0.504515 153 O s 1569 -0.473859 159 C s
1407 -0.435969 145 C s 1509 0.374394 155 C s
1554 0.373928 158 C s 1524 -0.352418 156 C s
Vector 391 Occ=0.000000D+00 E= 1.014703D-01
MO Center= -1.2D+01, 2.5D+00, -2.5D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.655383 40 S px 436 -0.572389 45 O s
319 -0.474882 34 C s 511 -0.420754 50 C s
389 -0.401100 40 S py 421 0.376147 44 O s
384 0.369327 40 S px 451 0.365181 46 C s
496 0.317650 49 C s 541 -0.310249 54 H s
Vector 392 Occ=0.000000D+00 E= 1.063671D-01
MO Center= -2.2D+01, 3.1D+00, -3.0D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
918 0.693306 95 S px 966 -0.528807 100 O s
1222 -0.436061 124 C s 1207 -0.400242 123 C s
849 0.395881 89 C s 951 0.396120 99 O s
879 -0.394010 91 C s 1327 -0.339725 133 H s
1041 -0.337376 105 C s 834 -0.329334 88 C s
Vector 393 Occ=0.000000D+00 E= 1.088140D-01
MO Center= -1.7D+01, -1.6D+00, -2.8D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
679 0.808227 69 C s 694 0.736753 70 C s
637 0.611851 63 H s 782 0.580072 77 H s
799 0.535584 79 H s 658 0.511951 67 H s
807 -0.493588 83 H s 811 -0.481756 85 H s
1207 0.474519 123 C s 645 0.470519 65 C s
Vector 394 Occ=0.000000D+00 E= 1.090833D-01
MO Center= -1.8D+01, 1.2D+00, -3.2D+01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1207 0.796650 123 C s 1222 0.722360 124 C s
679 -0.535162 69 C s 1310 0.517856 131 H s
1327 0.510826 133 H s 1186 0.503983 121 H s
1335 -0.499366 137 H s 1339 -0.479410 139 H s
1341 -0.441439 140 H s 1139 -0.427596 115 C s
Vector 395 Occ=0.000000D+00 E= 1.120976D-01
MO Center= -1.1D+01, 9.6D-01, -1.6D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.004099 15 C s 149 0.924599 14 C s
107 0.807974 8 H s 128 0.621537 12 H s
279 -0.611652 29 H s 269 0.559272 24 H s
252 0.526697 22 H s 277 -0.527656 28 H s
283 -0.523006 31 H s 273 -0.512336 26 H s
Vector 396 Occ=0.000000D+00 E= 1.141546D-01
MO Center= -1.8D+01, -1.2D+00, -3.0D+01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
694 0.796506 70 C s 679 -0.625438 69 C s
801 -0.616083 80 H s 1222 0.599409 124 C s
780 0.561937 76 H s 656 0.510766 66 H s
813 -0.513308 86 H s 1207 -0.504339 123 C s
803 0.494754 81 H s 1308 -0.471535 130 H s
Vector 397 Occ=0.000000D+00 E= 1.146298D-01
MO Center= -1.8D+01, 3.2D-01, -3.2D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1222 0.870581 124 C s 1308 -0.667038 130 H s
694 -0.617151 70 C s 1329 0.607003 134 H s
1207 -0.599956 123 C s 1337 -0.536704 138 H s
1331 0.511428 135 H s 679 0.500733 69 C s
801 0.482264 80 H s 780 -0.435000 76 H s
Vector 398 Occ=0.000000D+00 E= 1.178687D-01
MO Center= -2.1D+01, 2.8D+00, -3.2D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1060 0.493738 108 O s 1339 -0.409955 139 H s
1080 0.349396 111 C px 1186 -0.335014 121 H s
1165 -0.317105 117 H s 1096 0.308270 112 C py
936 0.302594 98 C s 1054 0.292544 107 H s
1225 -0.292691 124 C pz 1341 0.270480 140 H s
Vector 399 Occ=0.000000D+00 E= 1.185538D-01
MO Center= -1.2D+01, 2.4D+00, -2.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.897519 55 H s 377 0.846691 39 H s
522 -0.715012 51 H s 524 -0.655384 52 H s
398 -0.636290 41 H s 400 -0.603550 42 H s
511 -0.603231 50 C s 319 -0.576297 34 C s
541 0.568534 54 H s 349 0.540381 36 C s
Vector 400 Occ=0.000000D+00 E= 1.194653D-01
MO Center= -2.1D+01, 3.8D+00, -4.3D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1584 0.798183 162 H s 1539 -0.532327 157 C s
1582 0.525253 161 H s 1456 -0.397219 150 H s
1464 0.388971 152 C s 1447 -0.386294 149 S py
1541 -0.330312 157 C py 1588 -0.316805 164 H s
1525 0.309339 156 C px 1466 -0.302883 152 C py
Vector 401 Occ=0.000000D+00 E= 1.203916D-01
MO Center= -1.2D+01, 2.6D+00, -2.3D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
390 0.426745 40 S pz 400 -0.378679 42 H s
269 0.343135 24 H s 258 -0.338355 23 O s
307 0.332197 33 C pz 334 -0.314604 35 C s
367 0.310866 37 C pz 386 0.302651 40 S pz
252 0.293674 22 H s 349 0.270753 36 C s
Vector 402 Occ=0.000000D+00 E= 1.227074D-01
MO Center= -2.0D+01, 2.6D+00, -4.2D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1588 0.803368 164 H s 1435 -0.784632 148 H s
1377 0.738687 143 C s 1433 -0.727565 147 H s
1456 0.640667 150 H s 1582 -0.549675 161 H s
1569 -0.531101 159 C s 1570 -0.481075 159 C px
1580 -0.435760 160 H s 1362 0.423618 142 C s
Vector 403 Occ=0.000000D+00 E= 1.228968D-01
MO Center= -1.2D+01, 9.4D-01, -1.7D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.050182 14 C s 250 0.740144 21 H s
164 -0.708822 15 C s 271 -0.651858 25 H s
275 -0.651440 27 H s 109 -0.621812 9 H s
277 -0.567882 28 H s 126 0.536962 11 H s
283 0.509018 31 H s 269 -0.490149 24 H s
Vector 404 Occ=0.000000D+00 E= 1.232580D-01
MO Center= -2.0D+01, 1.8D-01, -2.8D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
930 0.675165 97 H s 799 -0.500823 79 H s
879 -0.494854 91 C s 864 0.469892 90 C s
917 -0.446091 95 S s 803 0.433726 81 H s
780 0.430289 76 H s 897 -0.350295 92 C pz
639 0.318278 64 H s 658 -0.317170 67 H s
Vector 405 Occ=0.000000D+00 E= 1.242474D-01
MO Center= -1.9D+01, 2.3D+00, -4.2D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1458 0.833582 151 H s 1407 -0.644886 145 C s
1392 0.602676 144 C s 1445 -0.578768 149 S s
1580 -0.572497 160 H s 1423 -0.538322 146 C px
1584 0.535291 162 H s 1586 0.532857 163 H s
1539 -0.441911 157 C s 1433 0.430027 147 H s
Vector 406 Occ=0.000000D+00 E= 1.249458D-01
MO Center= -1.7D+01, -1.0D+00, -2.6D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
805 0.574239 82 H s 803 -0.442657 81 H s
524 0.436045 52 H s 639 -0.406272 64 H s
780 -0.398644 76 H s 813 -0.397695 86 H s
656 0.392372 66 H s 680 -0.388457 69 C px
611 -0.357034 61 C s 694 0.350192 70 C s
Vector 407 Occ=0.000000D+00 E= 1.250930D-01
MO Center= -1.9D+01, 2.9D+00, -3.5D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1333 0.655395 136 H s 1331 -0.609037 135 H s
1310 0.603359 131 H s 1210 -0.568616 123 C pz
1329 -0.518529 134 H s 1167 0.506055 118 H s
1341 0.489999 140 H s 1186 -0.471294 121 H s
1184 -0.443589 120 H s 1337 -0.431453 138 H s
Vector 408 Occ=0.000000D+00 E= 1.256006D-01
MO Center= -1.5D+01, 1.8D-01, -2.6D+01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
524 0.603685 52 H s 658 -0.475636 67 H s
406 0.471671 43 C s 813 0.440405 86 H s
387 -0.433406 40 S s 451 -0.425428 46 C s
656 -0.375541 66 H s 799 -0.367256 79 H s
469 0.358036 47 C pz 639 0.352325 64 H s
Vector 409 Occ=0.000000D+00 E= 1.269204D-01
MO Center= -2.0D+01, 2.0D+00, -3.0D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1073 -0.762367 110 H s 1041 0.711312 105 C s
907 0.502613 94 H s 1071 -0.439679 109 H s
1052 0.384092 106 H s 1337 0.373685 138 H s
930 -0.351890 97 H s 1054 0.349380 107 H s
1184 0.345326 120 H s 1310 -0.346527 131 H s
Vector 410 Occ=0.000000D+00 E= 1.291617D-01
MO Center= -1.8D+01, -1.9D+00, -2.7D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
809 0.743573 84 H s 1054 -0.493964 107 H s
807 0.472909 83 H s 1073 0.433802 110 H s
695 0.431617 70 C px 805 -0.423835 82 H s
928 0.396294 96 H s 813 -0.389088 86 H s
680 0.375924 69 C px 639 -0.334199 64 H s
Vector 411 Occ=0.000000D+00 E= 1.302012D-01
MO Center= -2.0D+01, 6.6D-01, -2.9D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
905 0.819347 93 H s 928 -0.585952 96 H s
849 -0.514035 89 C s 894 0.513136 92 C s
907 0.494402 94 H s 834 -0.486045 88 C s
930 -0.467732 97 H s 1339 0.446857 139 H s
1054 0.435844 107 H s 1071 0.432013 109 H s
Vector 412 Occ=0.000000D+00 E= 1.311606D-01
MO Center= -1.2D+01, 1.2D+00, -1.6D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.950635 30 H s 126 0.907017 11 H s
82 0.531444 6 C px 81 -0.508021 6 C s
166 -0.507116 15 C py 271 0.504894 25 H s
273 -0.503692 26 H s 107 -0.501093 8 H s
51 0.486454 4 C s 269 0.482310 24 H s
Vector 413 Occ=0.000000D+00 E= 1.337799D-01
MO Center= -1.5D+01, 1.4D+00, -2.3D+01, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1054 0.590529 107 H s 277 -0.527283 28 H s
930 0.495720 97 H s 152 0.470340 14 C pz
375 -0.434514 38 H s 279 -0.431755 29 H s
996 -0.405561 102 C s 275 0.391764 27 H s
271 0.368971 25 H s 167 0.364449 15 C pz
Vector 414 Occ=0.000000D+00 E= 1.341391D-01
MO Center= -1.8D+01, 1.8D+00, -2.5D+01, r^2= 7.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1054 0.778921 107 H s 930 0.687636 97 H s
996 -0.516392 102 C s 894 -0.504096 92 C s
1073 -0.439616 110 H s 907 -0.430767 94 H s
1052 0.432007 106 H s 1026 0.417532 104 C s
905 -0.408888 93 H s 981 -0.405053 101 C s
Vector 415 Occ=0.000000D+00 E= 1.353013D-01
MO Center= -2.0D+01, 3.5D+00, -4.3D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1582 0.988054 161 H s 1586 -0.942698 163 H s
1458 0.896426 151 H s 1524 -0.887987 156 C s
1554 0.820968 158 C s 1433 -0.814737 147 H s
1422 -0.684126 146 C s 1362 0.675499 142 C s
1588 -0.503606 164 H s 1580 0.469198 160 H s
Vector 416 Occ=0.000000D+00 E= 1.367002D-01
MO Center= -1.4D+01, 1.2D+00, -2.6D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
541 0.989164 54 H s 400 0.846837 42 H s
375 -0.675951 38 H s 364 -0.630554 37 C s
496 -0.623231 49 C s 304 0.601653 33 C s
466 0.562116 47 C s 524 -0.559246 52 H s
498 0.544355 49 C py 398 0.504324 41 H s
Vector 417 Occ=0.000000D+00 E= 1.374140D-01
MO Center= -1.7D+01, -1.4D+00, -2.7D+01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
679 0.697815 69 C s 807 -0.694396 83 H s
811 0.666738 85 H s 694 -0.576925 70 C s
541 -0.571039 54 H s 400 -0.446552 42 H s
799 -0.395925 79 H s 658 0.368475 67 H s
682 0.366895 69 C pz 496 0.361013 49 C s
Vector 418 Occ=0.000000D+00 E= 1.389138D-01
MO Center= -1.8D+01, 2.5D+00, -3.5D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1222 0.941457 124 C s 1335 0.940527 137 H s
1207 -0.891684 123 C s 1165 -0.817529 117 H s
1310 0.656334 131 H s 1094 0.542801 112 C s
1341 -0.544051 140 H s 1254 0.459577 126 C py
1096 0.456215 112 C py 1175 0.452286 119 C py
Vector 419 Occ=0.000000D+00 E= 1.395614D-01
MO Center= -1.8D+01, -9.0D-01, -3.0D+01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
811 0.740447 85 H s 782 0.664600 77 H s
1327 -0.595725 133 H s 754 0.589049 74 C s
694 -0.533329 70 C s 679 0.526034 69 C s
799 -0.502475 79 H s 724 -0.479866 72 C s
1186 -0.475620 121 H s 803 -0.431585 81 H s
Vector 420 Occ=0.000000D+00 E= 1.406960D-01
MO Center= -1.8D+01, 3.1D-01, -3.2D+01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1341 0.699832 140 H s 782 0.634297 77 H s
1327 0.637456 133 H s 1186 0.553197 121 H s
1252 0.520820 126 C s 1207 0.488334 123 C s
1167 -0.440891 118 H s 1310 -0.426057 131 H s
803 -0.400219 81 H s 1282 -0.386646 128 C s
Vector 421 Occ=0.000000D+00 E= 1.413640D-01
MO Center= -1.8D+01, 1.1D+00, -3.4D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1327 0.505381 133 H s 1054 0.479817 107 H s
1341 0.463214 140 H s 807 -0.429043 83 H s
936 0.395209 98 C s 1282 -0.386834 128 C s
626 -0.359759 62 C s 1222 -0.357007 124 C s
658 0.346233 67 H s 1283 0.344117 128 C px
Vector 422 Occ=0.000000D+00 E= 1.418672D-01
MO Center= -1.7D+01, -1.9D+00, -2.8D+01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
807 0.544240 83 H s 626 0.536308 62 C s
637 0.478532 63 H s 658 -0.463827 67 H s
694 0.440942 70 C s 801 -0.432782 80 H s
782 0.416894 77 H s 656 -0.358821 66 H s
725 0.340771 72 C px 739 -0.339986 73 C s
Vector 423 Occ=0.000000D+00 E= 1.439523D-01
MO Center= -1.2D+01, 3.2D-01, -1.7D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.145340 14 C s 164 -1.075136 15 C s
279 1.024791 29 H s 273 -0.816428 26 H s
252 -0.785592 22 H s 107 0.734621 8 H s
194 0.517381 17 C s 116 -0.496374 10 C px
195 -0.470718 17 C px 36 -0.424212 3 C s
Vector 424 Occ=0.000000D+00 E= 1.483240D-01
MO Center= -1.2D+01, 1.5D+00, -1.9D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.663863 22 H s 269 -0.598979 24 H s
224 0.565738 19 C s 128 -0.556250 12 H s
375 -0.518566 38 H s 273 -0.506492 26 H s
283 -0.480301 31 H s 275 0.477822 27 H s
194 -0.443714 17 C s 541 -0.438298 54 H s
Vector 425 Occ=0.000000D+00 E= 1.490238D-01
MO Center= -1.2D+01, 1.0D+00, -1.9D+01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.709787 27 H s 273 -0.656298 26 H s
128 -0.622378 12 H s 269 -0.556923 24 H s
194 -0.517099 17 C s 36 -0.513525 3 C s
375 0.466968 38 H s 541 0.451630 54 H s
522 -0.443300 51 H s 543 -0.443155 55 H s
Vector 426 Occ=0.000000D+00 E= 1.506285D-01
MO Center= -2.0D+01, 3.4D+00, -4.3D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1539 0.967309 157 C s 1588 0.863934 164 H s
1569 -0.732581 159 C s 1580 0.703585 160 H s
1316 0.661327 132 O s 1584 -0.623648 162 H s
1458 -0.566366 151 H s 1509 -0.538443 155 C s
1570 -0.500734 159 C px 1555 0.455960 158 C px
Vector 427 Occ=0.000000D+00 E= 1.511911D-01
MO Center= -1.2D+01, 1.4D+00, -2.0D+01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.437325 22 H s 522 -0.410558 51 H s
164 0.405224 15 C s 212 -0.398803 18 C pz
181 -0.387973 16 C py 289 -0.384661 32 C s
543 -0.380683 55 H s 250 -0.377971 21 H s
398 -0.362993 41 H s 541 0.347466 54 H s
Vector 428 Occ=0.000000D+00 E= 1.517617D-01
MO Center= -2.0D+01, 2.2D+00, -3.1D+01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
928 0.643690 96 H s 930 -0.583906 97 H s
1222 -0.578830 124 C s 895 0.521214 92 C px
905 -0.522385 93 H s 1186 -0.510813 121 H s
1165 0.472253 117 H s 1327 0.466382 133 H s
880 -0.449445 91 C px 1333 -0.451599 136 H s
Vector 429 Occ=0.000000D+00 E= 1.528255D-01
MO Center= -1.5D+01, 7.3D-01, -2.7D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 0.757569 53 O s 375 -0.661232 38 H s
541 -0.615512 54 H s 498 -0.442024 49 C py
398 0.429039 41 H s 306 -0.420681 33 C py
483 0.391475 48 C py 788 0.379195 78 O s
524 -0.357070 52 H s 645 -0.358825 65 C s
Vector 430 Occ=0.000000D+00 E= 1.544956D-01
MO Center= -1.8D+01, 8.2D-02, -2.9D+01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 0.995991 63 H s 782 -0.923572 77 H s
568 -0.639788 58 C py 727 -0.581621 72 C pz
788 0.497557 78 O s 712 0.488358 71 C pz
813 -0.453936 86 H s 1327 -0.427210 133 H s
930 -0.415442 97 H s 1165 -0.411347 117 H s
Vector 431 Occ=0.000000D+00 E= 1.552775D-01
MO Center= -1.7D+01, -2.0D-01, -2.8D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
782 0.665096 77 H s 658 0.628373 67 H s
799 -0.558237 79 H s 1071 -0.553345 109 H s
626 -0.545715 62 C s 694 -0.539441 70 C s
813 0.513374 86 H s 754 0.490114 74 C s
637 -0.485628 63 H s 724 -0.454718 72 C s
Vector 432 Occ=0.000000D+00 E= 1.561968D-01
MO Center= -2.0D+01, 2.3D+00, -4.2D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1433 0.921317 147 H s 1435 -0.785485 148 H s
1365 -0.709236 142 C pz 1456 -0.688780 150 H s
1584 -0.639628 162 H s 1378 -0.635077 143 C px
1423 -0.506029 146 C px 1582 0.506991 161 H s
1327 -0.490421 133 H s 1410 -0.455791 145 C pz
Vector 433 Occ=0.000000D+00 E= 1.570742D-01
MO Center= -2.0D+01, 1.7D+00, -3.0D+01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1071 0.560886 109 H s 1327 -0.509801 133 H s
782 0.414311 77 H s 1073 -0.367774 110 H s
920 0.364857 95 S pz 788 -0.357596 78 O s
658 -0.349289 67 H s 1252 -0.344495 126 C s
928 0.336873 96 H s 1337 -0.328182 138 H s
Vector 434 Occ=0.000000D+00 E= 1.599077D-01
MO Center= -1.8D+01, -8.7D-01, -2.8D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
658 0.852916 67 H s 1071 0.767187 109 H s
639 -0.657881 64 H s 629 0.584253 62 C pz
584 0.569744 59 C pz 613 -0.539227 61 C py
656 -0.526174 66 H s 1073 -0.519814 110 H s
799 -0.515745 79 H s 637 0.498655 63 H s
Vector 435 Occ=0.000000D+00 E= 1.610105D-01
MO Center= -2.0D+01, 2.5D+00, -3.6D+01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1184 0.941116 120 H s 1186 -0.902594 121 H s
1165 -0.851371 117 H s 1167 0.739987 118 H s
1141 0.706235 115 C py 1327 0.709465 133 H s
1156 -0.682342 116 C py 1096 0.652496 112 C py
1079 0.563822 111 C s 1316 -0.556448 132 O s
Vector 436 Occ=0.000000D+00 E= 1.634591D-01
MO Center= -1.1D+01, 1.5D+00, -1.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.898815 22 H s 271 -0.846233 25 H s
195 0.684855 17 C px 240 0.631724 20 C px
134 0.550299 13 C s 250 -0.546978 21 H s
269 0.533753 24 H s 107 -0.480368 8 H s
283 -0.480997 31 H s 181 -0.465382 16 C py
Vector 437 Occ=0.000000D+00 E= 1.641055D-01
MO Center= -1.2D+01, 2.3D+00, -1.7D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.294307 12 H s 269 -1.102955 24 H s
98 -0.747694 7 C py 281 -0.659309 30 H s
271 0.645902 25 H s 225 0.642528 19 C px
240 -0.621459 20 C px 96 -0.605291 7 C s
36 0.591181 3 C s 275 0.563825 27 H s
Vector 438 Occ=0.000000D+00 E= 1.644513D-01
MO Center= -2.0D+01, 1.8D+00, -3.7D+01, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1316 0.762405 132 O s 1464 -0.686708 152 C s
1392 -0.658104 144 C s 1539 -0.609394 157 C s
1509 0.606276 155 C s 1433 -0.546158 147 H s
1458 -0.545633 151 H s 905 -0.541009 93 H s
907 0.501994 94 H s 1184 0.493879 120 H s
Vector 439 Occ=0.000000D+00 E= 1.652288D-01
MO Center= -2.0D+01, 4.2D-01, -2.9D+01, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
905 0.956219 93 H s 907 -0.714445 94 H s
835 0.639797 88 C px 788 -0.613299 78 O s
850 -0.587893 89 C px 821 -0.561441 87 C py
895 -0.512389 92 C px 930 0.504243 97 H s
836 0.459600 88 C py 864 0.453871 90 C s
Vector 440 Occ=0.000000D+00 E= 1.671720D-01
MO Center= -1.8D+01, 2.4D+00, -2.8D+01, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
524 0.604907 52 H s 1071 -0.581219 109 H s
907 0.560052 94 H s 1073 0.553238 110 H s
406 0.528218 43 C s 1027 0.513051 104 C px
530 -0.462858 53 O s 849 -0.460232 89 C s
1014 0.448889 103 C pz 467 0.380055 47 C px
Vector 441 Occ=0.000000D+00 E= 1.675002D-01
MO Center= -2.0D+01, 3.2D+00, -4.2D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1539 0.801040 157 C s 1569 -0.741420 159 C s
1445 -0.730751 149 S s 1435 0.722258 148 H s
1584 -0.620517 162 H s 1433 -0.595431 147 H s
1464 0.564802 152 C s 1448 0.540101 149 S pz
1378 0.490597 143 C px 1586 0.482590 163 H s
Vector 442 Occ=0.000000D+00 E= 1.679195D-01
MO Center= -1.8D+01, 2.4D+00, -2.8D+01, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1071 -0.703395 109 H s 1014 0.642047 103 C pz
1054 -0.630022 107 H s 1073 0.619991 110 H s
1027 0.615204 104 C px 1052 0.559788 106 H s
1060 0.556883 108 O s 406 -0.504294 43 C s
524 -0.455152 52 H s 1042 -0.453557 105 C px
Vector 443 Occ=0.000000D+00 E= 1.701330D-01
MO Center= -1.3D+01, 2.2D+00, -2.4D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 1.060057 38 H s 258 -0.777896 23 O s
524 -0.720585 52 H s 306 0.711026 33 C py
400 0.712252 42 H s 334 0.703118 35 C s
292 0.685339 32 C pz 377 -0.629241 39 H s
307 -0.552418 33 C pz 467 -0.547180 47 C px
Vector 444 Occ=0.000000D+00 E= 1.720221D-01
MO Center= -1.1D+01, 1.6D+00, -2.0D+01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.789231 8 H s 109 -0.643489 9 H s
37 -0.615360 3 C px 126 -0.595186 11 H s
387 0.514096 40 S s 53 -0.493100 4 C py
277 -0.474053 28 H s 522 -0.434689 51 H s
388 0.428988 40 S px 82 -0.421246 6 C px
Vector 445 Occ=0.000000D+00 E= 1.731854D-01
MO Center= -2.0D+01, 4.3D+00, -4.3D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1586 1.364210 163 H s 1584 -0.984723 162 H s
1588 -0.907222 164 H s 1556 -0.824713 158 C py
1541 0.796896 157 C py 1570 0.797519 159 C px
1464 0.778787 152 C s 1554 -0.678365 158 C s
1316 0.612015 132 O s 1555 -0.582775 158 C px
Vector 446 Occ=0.000000D+00 E= 1.738574D-01
MO Center= -1.4D+01, 2.9D-01, -2.2D+01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
799 0.592298 79 H s 252 -0.581899 22 H s
258 0.582326 23 O s 109 0.546654 9 H s
126 0.540054 11 H s 400 -0.512199 42 H s
195 -0.503168 17 C px 107 -0.493376 8 H s
522 -0.493729 51 H s 757 -0.495638 74 C pz
Vector 447 Occ=0.000000D+00 E= 1.749485D-01
MO Center= -2.0D+01, 2.6D-01, -2.8D+01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 0.775845 65 C s 1054 0.685404 107 H s
679 -0.666160 69 C s 928 0.660152 96 H s
1060 -0.662852 108 O s 639 -0.547146 64 H s
819 0.537830 87 C s 917 -0.533870 95 S s
788 -0.523553 78 O s 864 0.515620 90 C s
Vector 448 Occ=0.000000D+00 E= 1.754785D-01
MO Center= -1.5D+01, -5.9D-01, -2.5D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
658 0.708877 67 H s 387 -0.611987 40 S s
629 0.588314 62 C pz 780 -0.569653 76 H s
799 0.549847 79 H s 530 -0.518418 53 O s
801 -0.515376 80 H s 639 -0.495978 64 H s
757 -0.485849 74 C pz 813 0.465624 86 H s
Vector 449 Occ=0.000000D+00 E= 1.767669D-01
MO Center= -1.8D+01, 2.4D+00, -3.5D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1339 1.176771 139 H s 1223 -0.944286 124 C px
1207 0.893621 123 C s 1173 -0.764304 119 C s
1329 0.752188 134 H s 1184 0.703603 120 H s
1337 -0.642933 138 H s 1335 -0.634382 137 H s
1237 0.495588 125 C s 1297 -0.494032 129 C s
Vector 450 Occ=0.000000D+00 E= 1.800941D-01
MO Center= -1.8D+01, -2.8D+00, -2.7D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 0.902933 65 C s 801 0.791033 80 H s
799 -0.744556 79 H s 809 -0.747730 84 H s
656 0.686931 66 H s 697 0.673609 70 C pz
757 0.654242 74 C pz 658 -0.577824 67 H s
682 -0.519320 69 C pz 805 -0.510308 82 H s
Vector 451 Occ=0.000000D+00 E= 1.806566D-01
MO Center= -1.8D+01, 2.2D+00, -3.5D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1308 1.154564 130 H s 1310 -1.028744 131 H s
1254 -0.883410 126 C py 1240 -0.679794 125 C pz
1173 0.614258 119 C s 1285 -0.603449 128 C pz
1337 -0.596173 138 H s 1052 -0.577715 106 H s
1167 0.567179 118 H s 1267 0.563027 127 C s
Vector 452 Occ=0.000000D+00 E= 1.821076D-01
MO Center= -2.1D+01, 2.7D+00, -3.5D+01, r^2= 7.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1582 -0.853200 161 H s 1580 0.846879 160 H s
1052 -0.745561 106 H s 1456 -0.638626 150 H s
1525 -0.621152 156 C px 1458 0.571768 151 H s
1510 0.541121 155 C px 920 -0.529041 95 S pz
936 -0.496377 98 C s 1423 -0.470660 146 C px
Vector 453 Occ=0.000000D+00 E= 1.821157D-01
MO Center= -2.1D+01, 2.6D+00, -3.9D+01, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1582 -1.036186 161 H s 1580 0.983913 160 H s
1456 -0.892496 150 H s 1525 -0.737611 156 C px
1458 0.733755 151 H s 1510 0.642758 155 C px
1310 -0.616572 131 H s 1423 -0.608888 146 C px
1410 -0.560058 145 C pz 1308 0.503262 130 H s
Vector 454 Occ=0.000000D+00 E= 1.841155D-01
MO Center= -1.1D+01, 4.8D-01, -1.7D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.399068 10 C s 109 0.782762 9 H s
117 -0.753419 10 C py 277 -0.737648 28 H s
250 0.683001 21 H s 165 -0.664832 15 C px
151 -0.648400 14 C py 150 0.633991 14 C px
164 -0.625544 15 C s 149 -0.568266 14 C s
Vector 455 Occ=0.000000D+00 E= 1.858092D-01
MO Center= -1.3D+01, 2.5D+00, -2.5D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
400 -0.961379 42 H s 522 0.965363 51 H s
398 0.907386 41 H s 524 -0.775496 52 H s
541 0.752751 54 H s 351 -0.607319 36 C py
366 0.608574 37 C py 453 -0.595770 46 C py
496 -0.581225 49 C s 304 -0.562148 33 C s
Vector 456 Occ=0.000000D+00 E= 1.867060D-01
MO Center= -1.2D+01, 3.2D+00, -2.5D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
398 1.174682 41 H s 400 -0.725003 42 H s
289 0.692086 32 C s 522 -0.684826 51 H s
351 -0.654781 36 C py 366 0.654554 37 C py
481 -0.637509 48 C s 390 -0.629769 40 S pz
349 -0.621706 36 C s 334 0.544254 35 C s
Vector 457 Occ=0.000000D+00 E= 1.870040D-01
MO Center= -1.8D+01, 2.2D-01, -3.0D+01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1184 0.648167 120 H s 805 0.577941 82 H s
639 -0.568586 64 H s 1333 -0.508356 136 H s
637 0.491857 63 H s 1335 0.489123 137 H s
1339 -0.483604 139 H s 680 -0.459886 69 C px
1186 -0.461601 121 H s 1341 0.439343 140 H s
Vector 458 Occ=0.000000D+00 E= 1.876768D-01
MO Center= -1.8D+01, -4.7D-01, -3.1D+01, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
639 0.662914 64 H s 1184 0.581891 120 H s
805 -0.572665 82 H s 637 -0.539157 63 H s
807 0.514596 83 H s 811 0.511406 85 H s
780 0.488693 76 H s 782 -0.483168 77 H s
809 -0.479702 84 H s 680 0.474908 69 C px
Vector 459 Occ=0.000000D+00 E= 1.884171D-01
MO Center= -2.0D+01, 2.5D+00, -4.2D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1435 0.835893 148 H s 1588 -0.801320 164 H s
1347 0.724926 141 C s 1392 0.709318 144 C s
1586 0.639142 163 H s 1447 0.577535 149 S py
1433 -0.552701 147 H s 1378 0.546529 143 C px
1422 -0.541070 146 C s 1524 0.493469 156 C s
Vector 460 Occ=0.000000D+00 E= 1.923193D-01
MO Center= -1.1D+01, 1.2D+00, -1.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.062988 25 H s 128 -0.887741 12 H s
269 -0.809849 24 H s 283 -0.801328 31 H s
126 0.712632 11 H s 273 0.715427 26 H s
240 -0.700414 20 C px 279 0.641680 29 H s
167 -0.626267 15 C pz 82 0.611283 6 C px
Vector 461 Occ=0.000000D+00 E= 1.944544D-01
MO Center= -1.7D+01, -4.0D+00, -2.7D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
809 0.898342 84 H s 694 -0.863721 70 C s
656 0.842126 66 H s 805 -0.752220 82 H s
801 -0.670379 80 H s 566 -0.658953 58 C s
803 0.631053 81 H s 658 -0.624745 67 H s
551 0.577461 57 C s 596 0.580315 60 C s
Vector 462 Occ=0.000000D+00 E= 1.956154D-01
MO Center= -1.9D+01, 2.4D+00, -3.2D+01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1167 0.850163 118 H s 1222 -0.755283 124 C s
928 0.725550 96 H s 930 -0.651528 97 H s
1333 -0.621850 136 H s 1339 0.605007 139 H s
1079 0.570709 111 C s 1173 0.557817 119 C s
1109 -0.554315 113 C s 1154 -0.555532 116 C s
Vector 463 Occ=0.000000D+00 E= 1.966422D-01
MO Center= -2.1D+01, 1.9D+00, -2.9D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
928 0.971667 96 H s 930 -0.905187 97 H s
907 -0.859708 94 H s 905 0.740565 93 H s
880 -0.624002 91 C px 850 -0.616080 89 C px
895 0.609185 92 C px 1222 0.592166 124 C s
834 -0.580489 88 C s 1173 -0.524253 119 C s
Vector 464 Occ=0.000000D+00 E= 1.980623D-01
MO Center= -2.3D+01, 3.2D+00, -2.9D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1052 1.198773 106 H s 1054 -0.949549 107 H s
1073 -0.861163 110 H s 1026 -0.790444 104 C s
879 -0.762306 91 C s 1071 0.743157 109 H s
982 0.684311 101 C px 917 -0.680488 95 S s
819 0.669878 87 C s 981 -0.601764 101 C s
Vector 465 Occ=0.000000D+00 E= 2.005654D-01
MO Center= -1.2D+01, 3.1D-01, -1.6D+01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.941849 28 H s 209 0.830543 18 C s
134 0.806608 13 C s 250 0.803606 21 H s
283 -0.805158 31 H s 149 -0.731533 14 C s
281 0.729992 30 H s 109 -0.679364 9 H s
126 -0.679339 11 H s 166 -0.663374 15 C py
Vector 466 Occ=0.000000D+00 E= 2.013402D-01
MO Center= -2.0D+01, 2.6D+00, -4.4D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1456 1.188577 150 H s 1580 0.995110 160 H s
1569 0.924718 159 C s 1407 -0.895086 145 C s
1509 -0.861696 155 C s 1435 -0.851463 148 H s
1377 0.824674 143 C s 1554 -0.824514 158 C s
1458 -0.779904 151 H s 1362 -0.773051 142 C s
Vector 467 Occ=0.000000D+00 E= 2.110361D-01
MO Center= -1.1D+01, 1.7D+00, -2.5D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 1.308968 50 C s 543 -1.203997 55 H s
377 1.141135 39 H s 319 -1.128169 34 C s
481 -0.867341 48 C s 406 -0.768939 43 C s
466 0.765141 47 C s 398 -0.655014 41 H s
349 0.643358 36 C s 304 0.640003 33 C s
Vector 468 Occ=0.000000D+00 E= 2.140563D-01
MO Center= -1.8D+01, 3.0D+00, -3.4D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1173 1.654788 119 C s 1207 -1.157094 123 C s
1175 0.992891 119 C py 1209 0.809549 123 C py
1208 0.788605 123 C px 1341 0.666922 140 H s
1167 -0.624195 118 H s 1111 0.599802 113 C py
1094 -0.589502 112 C s 936 -0.585362 98 C s
Vector 469 Occ=0.000000D+00 E= 2.154763D-01
MO Center= -1.7D+01, -3.5D+00, -2.7D+01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 1.117768 65 C pz 681 1.023380 69 C py
679 0.790389 69 C s 696 -0.713952 70 C py
664 0.582139 68 C s 626 0.548565 62 C s
811 -0.540182 85 H s 596 -0.525389 60 C s
637 0.512516 63 H s 614 0.505117 61 C pz
Vector 470 Occ=0.000000D+00 E= 2.201039D-01
MO Center= -1.5D+01, -1.9D+00, -2.2D+01, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 2.034964 65 C s 694 -0.919804 70 C s
679 -0.870430 69 C s 164 -0.862072 15 C s
116 -0.720228 10 C px 656 -0.648680 66 H s
611 0.626357 61 C s 115 0.578607 10 C s
801 -0.564342 80 H s 250 -0.533791 21 H s
Vector 471 Occ=0.000000D+00 E= 2.206292D-01
MO Center= -1.4D+01, -1.2D+00, -2.1D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 1.807439 65 C s 164 1.003835 15 C s
116 0.848118 10 C px 679 -0.852222 69 C s
694 -0.746409 70 C s 250 0.595217 21 H s
656 -0.595374 66 H s 611 0.546906 61 C s
166 0.534226 15 C py 115 -0.528848 10 C s
Vector 472 Occ=0.000000D+00 E= 2.220176D-01
MO Center= -1.8D+01, 2.6D+00, -3.5D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1173 2.117375 119 C s 1222 -1.069056 124 C s
1109 0.949444 113 C s 1225 0.929091 124 C pz
1079 -0.828145 111 C s 1333 0.806537 136 H s
1124 -0.731083 114 C s 1207 -0.704401 123 C s
1392 -0.667378 144 C s 1308 -0.653351 130 H s
Vector 473 Occ=0.000000D+00 E= 2.237840D-01
MO Center= -1.1D+01, 4.1D-01, -1.6D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.112554 10 C s 164 -1.118594 15 C s
179 1.105592 16 C s 250 -0.972874 21 H s
149 -0.840148 14 C s 283 0.800859 31 H s
239 -0.643364 20 C s 209 -0.630689 18 C s
152 -0.595071 14 C pz 151 -0.591373 14 C py
Vector 474 Occ=0.000000D+00 E= 2.259232D-01
MO Center= -1.3D+01, -5.2D-01, -2.1D+01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.862117 14 C s 51 0.794582 4 C s
81 -0.778816 6 C s 109 -0.756931 9 H s
709 -0.757022 71 C s 115 0.707540 10 C s
334 -0.710567 35 C s 679 0.701999 69 C s
126 0.680799 11 H s 780 0.616910 76 H s
Vector 475 Occ=0.000000D+00 E= 2.268372D-01
MO Center= -1.5D+01, -2.0D+00, -2.3D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
709 1.021083 71 C s 694 0.874487 70 C s
115 0.852740 10 C s 780 -0.806621 76 H s
803 0.796072 81 H s 149 -0.788707 14 C s
581 -0.783485 59 C s 51 0.715938 4 C s
801 0.704997 80 H s 769 -0.695671 75 C s
Vector 476 Occ=0.000000D+00 E= 2.297547D-01
MO Center= -1.8D+01, 2.7D+00, -3.6D+01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1207 1.095866 123 C s 1297 -1.048275 129 C s
1329 1.037617 134 H s 1331 -0.990161 135 H s
1139 0.939936 115 C s 1222 -0.934435 124 C s
1337 0.907550 138 H s 1237 0.893197 125 C s
1308 -0.827926 130 H s 1167 0.609103 118 H s
Vector 477 Occ=0.000000D+00 E= 2.330023D-01
MO Center= -1.2D+01, 1.3D+00, -2.4D+01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 1.229283 43 C s 334 1.192418 35 C s
481 1.120963 48 C s 496 -0.928390 49 C s
289 0.913048 32 C s 115 0.885761 10 C s
304 -0.758998 33 C s 387 -0.759636 40 S s
466 -0.720923 47 C s 364 -0.647774 37 C s
Vector 478 Occ=0.000000D+00 E= 2.353137D-01
MO Center= -2.1D+01, 1.6D+00, -3.2D+01, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
864 1.186208 90 C s 819 1.113848 87 C s
936 1.020731 98 C s 1011 0.925302 103 C s
894 -0.867065 92 C s 1392 0.869430 144 C s
1347 0.847487 141 C s 1026 -0.825865 104 C s
917 -0.787089 95 S s 834 -0.639543 88 C s
Vector 479 Occ=0.000000D+00 E= 2.363848D-01
MO Center= -1.9D+01, 2.0D+00, -3.8D+01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1347 1.358661 141 C s 1392 1.334609 144 C s
1297 0.922601 129 C s 1362 -0.897742 142 C s
1422 -0.731250 146 C s 1267 -0.689416 127 C s
1192 -0.667462 122 C s 1445 -0.649529 149 S s
1464 0.636818 152 C s 864 -0.632133 90 C s
Vector 480 Occ=0.000000D+00 E= 2.412660D-01
MO Center= -1.8D+01, 2.4D+00, -3.6D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1192 1.802924 122 C s 1267 1.773681 127 C s
1079 1.220524 111 C s 1252 -0.951958 126 C s
1176 0.902256 119 C pz 1124 0.854082 114 C s
1297 -0.774970 129 C s 1284 0.685916 128 C py
1174 0.640361 119 C px 1255 0.608785 126 C pz
Vector 481 Occ=0.000000D+00 E= 2.427029D-01
MO Center= -2.0D+01, -1.1D+00, -2.7D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
739 1.853256 73 C s 664 1.668707 68 C s
819 -0.912413 87 C s 1011 0.887299 103 C s
709 -0.752560 71 C s 936 0.727761 98 C s
754 -0.664688 74 C s 724 -0.656352 72 C s
864 -0.605186 90 C s 769 -0.594143 75 C s
Vector 482 Occ=0.000000D+00 E= 2.439817D-01
MO Center= -1.9D+01, 7.6D-02, -2.8D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1011 -0.993509 103 C s 739 0.976221 73 C s
864 0.903218 90 C s 819 0.894606 87 C s
664 0.866962 68 C s 936 -0.792062 98 C s
1079 0.755551 111 C s 894 -0.617830 92 C s
647 -0.597428 65 C py 1124 0.595834 114 C s
Vector 483 Occ=0.000000D+00 E= 2.448047D-01
MO Center= -1.3D+01, 1.3D+00, -2.1D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.667816 18 C s 134 1.194603 13 C s
21 1.011498 2 C s 289 -0.951259 32 C s
66 0.887991 5 C s 481 0.823506 48 C s
239 -0.633198 20 C s 179 -0.603933 16 C s
739 0.606015 73 C s 194 -0.600267 17 C s
Vector 484 Occ=0.000000D+00 E= 2.467117D-01
MO Center= -1.2D+01, 9.0D-01, -2.0D+01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.356415 2 C s 66 1.250961 5 C s
481 -0.927140 48 C s 551 0.891488 57 C s
596 0.812417 60 C s 117 -0.726111 10 C py
334 0.697485 35 C s 289 0.674187 32 C s
304 -0.627073 33 C s 81 -0.605824 6 C s
Vector 485 Occ=0.000000D+00 E= 2.503418D-01
MO Center= -1.5D+01, -1.3D+00, -2.5D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
551 1.693181 57 C s 596 1.592636 60 C s
21 -0.781955 2 C s 66 -0.750271 5 C s
626 -0.724921 62 C s 646 -0.724023 65 C px
209 0.700627 18 C s 628 -0.638675 62 C py
581 -0.631681 59 C s 569 0.599426 58 C pz
Vector 486 Occ=0.000000D+00 E= 2.508288D-01
MO Center= -1.9D+01, 2.4D+00, -3.4D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1079 1.763697 111 C s 1124 1.289447 114 C s
1267 -0.971750 127 C s 1192 -0.814370 122 C s
1154 -0.738005 116 C s 1156 -0.706484 116 C py
1139 -0.684878 115 C s 1174 0.686594 119 C px
1176 -0.679425 119 C pz 936 0.622861 98 C s
Vector 487 Occ=0.000000D+00 E= 2.527231D-01
MO Center= -1.2D+01, 8.6D-01, -1.9D+01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -1.293415 18 C s 21 1.203155 2 C s
66 1.145419 5 C s 134 -1.039435 13 C s
118 -0.914739 10 C pz 481 0.726178 48 C s
551 0.629851 57 C s 289 -0.619689 32 C s
596 0.621396 60 C s 115 -0.565160 10 C s
Vector 488 Occ=0.000000D+00 E= 2.561844D-01
MO Center= -1.0D+01, 1.7D+00, -1.5D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.930222 10 C py 118 0.869633 10 C pz
24 0.845744 2 C pz 6 -0.713619 1 O s
69 0.714210 5 C pz 22 0.683766 2 C px
128 0.613474 12 H s 82 -0.588627 6 C px
23 0.581711 2 C py 98 -0.569712 7 C py
Vector 489 Occ=0.000000D+00 E= 2.661100D-01
MO Center= -2.0D+01, 3.3D+00, -4.2D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1464 1.876733 152 C s 1554 -1.068822 158 C s
1541 -0.988071 157 C py 1524 -0.979896 156 C s
1445 -0.967823 149 S s 1571 0.920999 159 C py
1539 0.879339 157 C s 1195 -0.783023 122 C pz
1584 0.740968 162 H s 1510 -0.709773 155 C px
Vector 490 Occ=0.000000D+00 E= 2.681849D-01
MO Center= -1.5D+01, -7.5D-01, -2.7D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 1.415843 48 C s 566 -1.079358 58 C s
468 1.004616 47 C py 483 0.911108 48 C py
451 -0.787729 46 C s 598 0.737243 60 C py
583 0.695841 59 C py 647 0.659390 65 C py
739 0.619160 73 C s 497 0.587397 49 C px
Vector 491 Occ=0.000000D+00 E= 2.702012D-01
MO Center= -1.9D+01, 2.2D+00, -4.1D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1347 1.751139 141 C s 1282 -0.981328 128 C s
1350 -0.967135 141 C pz 1425 -0.936245 146 C pz
1539 -0.884661 157 C s 1464 -0.852100 152 C s
1363 -0.838715 142 C px 1422 -0.757670 146 C s
1407 -0.710226 145 C s 1195 -0.626317 122 C pz
Vector 492 Occ=0.000000D+00 E= 2.705997D-01
MO Center= -2.0D+01, -9.3D-01, -2.6D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
819 1.233824 87 C s 724 -1.008907 72 C s
835 -1.013752 88 C px 834 -0.909567 88 C s
821 0.878170 87 C py 646 -0.858334 65 C px
665 -0.782350 68 C px 849 -0.778807 89 C s
739 0.752500 73 C s 820 -0.671023 87 C px
Vector 493 Occ=0.000000D+00 E= 2.742297D-01
MO Center= -2.1D+01, 3.1D+00, -3.1D+01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
981 1.172947 101 C s 996 1.177253 102 C s
1014 -1.112056 103 C pz 1011 -0.944916 103 C s
937 0.898023 98 C px 1125 0.897554 114 C px
1174 0.838798 119 C px 1041 -0.794446 105 C s
997 0.783333 102 C px 849 -0.658940 89 C s
Vector 494 Occ=0.000000D+00 E= 2.749502D-01
MO Center= -1.2D+01, 2.7D+00, -2.2D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 1.381557 37 C s 292 1.207315 32 C pz
349 1.050035 36 C s 289 -1.014718 32 C s
118 0.889139 10 C pz 366 -0.879751 37 C py
336 -0.852152 35 C py 334 -0.728549 35 C s
291 -0.669555 32 C py 224 0.647433 19 C s
Vector 495 Occ=0.000000D+00 E= 2.805564D-01
MO Center= -2.0D+01, 3.1D+00, -4.4D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1377 1.930748 143 C s 1407 -1.850142 145 C s
1393 1.385946 144 C px 1554 -1.050783 158 C s
1524 1.009436 156 C s 1395 -0.998426 144 C pz
1569 0.932642 159 C s 1509 -0.856959 155 C s
1556 0.842627 158 C py 1425 -0.762252 146 C pz
Vector 496 Occ=0.000000D+00 E= 2.829123D-01
MO Center= -1.2D+01, 2.2D+00, -2.6D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
511 -2.034892 50 C s 451 1.918201 46 C s
408 -1.390837 43 C py 319 1.134710 34 C s
349 -1.095964 36 C s 407 0.920784 43 C px
336 0.726568 35 C py 307 0.690143 33 C pz
513 -0.683868 50 C py 482 0.637274 48 C px
Vector 497 Occ=0.000000D+00 E= 2.834012D-01
MO Center= -2.2D+01, 2.5D+00, -2.9D+01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
849 1.747056 89 C s 1041 1.586816 105 C s
879 -1.512066 91 C s 865 1.423381 90 C px
1029 -0.979567 104 C pz 1011 -0.944512 103 C s
981 -0.875450 101 C s 836 -0.836253 88 C py
820 0.755885 87 C px 880 0.703773 91 C px
Vector 498 Occ=0.000000D+00 E= 2.863259D-01
MO Center= -2.1D+01, 4.4D+00, -4.4D+01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1465 1.914632 152 C px 1524 1.730161 156 C s
1569 -1.649470 159 C s 1554 -1.614857 158 C s
1509 1.530408 155 C s 1540 1.459045 157 C px
1571 1.155560 159 C py 1511 -0.957428 155 C py
1510 0.794304 155 C px 1466 0.724964 152 C py
Vector 499 Occ=0.000000D+00 E= 2.901858D-01
MO Center= -1.3D+01, 2.0D+00, -2.4D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.574718 36 C s 336 -1.429719 35 C py
319 -1.302506 34 C s 389 0.980643 40 S py
451 0.975752 46 C s 496 -0.884193 49 C s
304 -0.870754 33 C s 291 -0.819227 32 C py
466 0.821616 47 C s 407 0.801944 43 C px
Vector 500 Occ=0.000000D+00 E= 2.911377D-01
MO Center= -2.0D+01, 1.4D+00, -2.8D+01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1041 -1.339022 105 C s 937 1.267411 98 C px
865 1.239633 90 C px 981 1.153356 101 C s
849 1.128841 89 C s 918 -1.036650 95 S px
894 -1.021954 92 C s 879 -0.926674 91 C s
834 0.880826 88 C s 820 0.859217 87 C px
Vector 501 Occ=0.000000D+00 E= 2.946045D-01
MO Center= -1.9D+01, 4.4D-01, -3.1D+01, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
879 1.236509 91 C s 645 0.940564 65 C s
896 -0.752778 92 C py 819 -0.745031 87 C s
865 -0.746092 90 C px 739 0.740980 73 C s
709 -0.734316 71 C s 1267 -0.720696 127 C s
581 -0.660886 59 C s 1173 -0.662863 119 C s
Vector 502 Occ=0.000000D+00 E= 2.959295D-01
MO Center= -1.9D+01, 1.9D+00, -3.5D+01, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1195 0.937580 122 C pz 1362 0.932605 142 C s
879 -0.851294 91 C s 1176 0.838957 119 C pz
1380 -0.761013 143 C pz 1524 -0.751121 156 C s
1109 -0.734384 113 C s 1267 -0.736224 127 C s
1407 -0.733808 145 C s 1347 0.717600 141 C s
Vector 503 Occ=0.000000D+00 E= 2.984895D-01
MO Center= -1.5D+01, -6.3D-01, -2.6D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
646 1.450884 65 C px 481 -1.198316 48 C s
551 1.055313 57 C s 387 -1.049473 40 S s
289 -1.038957 32 C s 406 0.913336 43 C s
598 0.905313 60 C py 739 -0.820941 73 C s
468 -0.705745 47 C py 665 0.668538 68 C px
Vector 504 Occ=0.000000D+00 E= 2.998960D-01
MO Center= -2.0D+01, 3.7D+00, -4.2D+01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1539 1.793086 157 C s 1445 1.184382 149 S s
1569 -1.142530 159 C s 1526 -1.132940 156 C py
1252 -0.939704 126 C s 1571 -0.943359 159 C py
1347 0.926698 141 C s 1464 -0.923283 152 C s
1555 0.848684 158 C px 1556 -0.829663 158 C py
Vector 505 Occ=0.000000D+00 E= 3.002844D-01
MO Center= -1.2D+01, 2.4D+00, -2.0D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.533131 34 C s 289 -1.197412 32 C s
115 1.019403 10 C s 81 -0.892580 6 C s
239 -0.887143 20 C s 22 -0.824514 2 C px
96 -0.775237 7 C s 134 -0.733815 13 C s
387 -0.732836 40 S s 209 0.724650 18 C s
Vector 506 Occ=0.000000D+00 E= 3.020242D-01
MO Center= -2.1D+01, 2.6D+00, -3.3D+01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1125 1.211087 114 C px 1011 1.169171 103 C s
1173 -1.009555 119 C s 1174 0.954702 119 C px
1079 -0.900894 111 C s 819 0.894401 87 C s
1041 -0.876548 105 C s 917 0.870960 95 S s
879 -0.781566 91 C s 1139 0.713105 115 C s
Vector 507 Occ=0.000000D+00 E= 3.037420D-01
MO Center= -2.0D+01, 3.0D+00, -4.1D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1509 1.582654 155 C s 1377 1.168933 143 C s
1539 -1.162483 157 C s 1526 0.963107 156 C py
1363 0.921520 142 C px 1362 0.914947 142 C s
1422 -0.892920 146 C s 1347 -0.881592 141 C s
1465 0.842499 152 C px 1555 -0.843441 158 C px
Vector 508 Occ=0.000000D+00 E= 3.052958D-01
MO Center= -1.2D+01, 8.5D-01, -2.0D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.176888 10 C pz 21 1.160091 2 C s
96 -1.013442 7 C s 289 0.964309 32 C s
626 -0.951525 62 C s 179 0.905094 16 C s
22 -0.869408 2 C px 68 0.848709 5 C py
97 -0.827953 7 C px 387 0.794235 40 S s
Vector 509 Occ=0.000000D+00 E= 3.094702D-01
MO Center= -1.3D+01, 4.2D-01, -2.2D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 1.374057 62 C s 118 1.239878 10 C pz
209 -0.960245 18 C s 553 0.908345 57 C py
387 -0.833550 40 S s 599 0.819103 60 C pz
96 -0.754805 7 C s 179 0.757812 16 C s
137 0.747380 13 C pz 481 -0.744407 48 C s
Vector 510 Occ=0.000000D+00 E= 3.121373D-01
MO Center= -2.2D+01, 2.4D+00, -2.9D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
996 1.479848 102 C s 917 -1.304316 95 S s
834 -1.211561 88 C s 1026 -1.191328 104 C s
1044 -1.012686 105 C pz 984 0.913052 101 C pz
851 -0.869373 89 C py 1094 -0.864345 112 C s
1154 0.793328 116 C s 1012 0.676405 103 C px
Vector 511 Occ=0.000000D+00 E= 3.142472D-01
MO Center= -2.1D+01, 7.8D-01, -2.7D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
754 1.431798 74 C s 819 -1.356419 87 C s
917 -1.259177 95 S s 1011 -1.117127 103 C s
999 -1.047385 102 C pz 981 1.003610 101 C s
984 -0.973459 101 C pz 667 -0.964771 68 C pz
864 0.915771 90 C s 724 -0.886450 72 C s
Vector 512 Occ=0.000000D+00 E= 3.192849D-01
MO Center= -1.2D+01, 2.5D+00, -2.3D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 1.616320 37 C s 466 -1.465803 47 C s
224 -1.174000 19 C s 304 -1.151786 33 C s
194 0.946679 17 C s 496 0.929571 49 C s
134 0.879089 13 C s 352 -0.847143 36 C pz
483 0.846054 48 C py 241 0.750121 20 C py
Vector 513 Occ=0.000000D+00 E= 3.218801D-01
MO Center= -1.9D+01, 1.1D+00, -3.3D+01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1194 1.320134 122 C py 1252 1.286884 126 C s
1237 1.163322 125 C s 667 -0.954450 68 C pz
1297 -0.936790 129 C s 754 0.892441 74 C s
1269 0.852336 127 C py 1282 -0.843261 128 C s
769 0.819553 75 C s 1139 -0.803162 115 C s
Vector 514 Occ=0.000000D+00 E= 3.229241D-01
MO Center= -1.9D+01, 5.6D-01, -3.3D+01, r^2= 7.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1252 1.210809 126 C s 667 1.093010 68 C pz
769 -1.090381 75 C s 742 0.855936 73 C pz
1282 -0.842046 128 C s 1194 0.836612 122 C py
981 0.814332 101 C s 709 0.808237 71 C s
754 -0.794530 74 C s 1392 0.761681 144 C s
Vector 515 Occ=0.000000D+00 E= 3.255700D-01
MO Center= -1.8D+01, 1.4D+00, -3.4D+01, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1126 -1.015160 114 C py 1109 0.974213 113 C s
1392 -0.902622 144 C s 1154 -0.897372 116 C s
1237 0.862136 125 C s 1173 -0.834833 119 C s
1094 0.797848 112 C s 1240 -0.777103 125 C pz
626 -0.757112 62 C s 1140 -0.744961 115 C px
Vector 516 Occ=0.000000D+00 E= 3.278759D-01
MO Center= -1.7D+01, 8.7D-01, -2.9D+01, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
626 1.099469 62 C s 566 -0.972256 58 C s
754 -0.837428 74 C s 724 0.815529 72 C s
981 0.819483 101 C s 1109 0.746694 113 C s
999 -0.664969 102 C pz 334 -0.640032 35 C s
599 0.632612 60 C pz 1237 0.634976 125 C s
Vector 517 Occ=0.000000D+00 E= 3.323461D-01
MO Center= -1.4D+01, 1.6D+00, -2.3D+01, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.516893 17 C s 135 1.361637 13 C px
224 -1.306951 19 C s 210 1.075474 18 C px
179 0.935710 16 C s 239 -0.931953 20 C s
117 -0.778473 10 C py 180 0.773938 16 C px
769 0.733190 75 C s 390 -0.715984 40 S pz
Vector 518 Occ=0.000000D+00 E= 3.336677D-01
MO Center= -1.9D+01, 2.1D+00, -3.5D+01, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1154 1.614036 116 C s 1094 -1.335590 112 C s
1140 1.230185 115 C px 1407 -1.043678 145 C s
1422 0.842349 146 C s 1126 0.785474 114 C py
1110 -0.768774 113 C px 1509 0.767074 155 C s
1081 0.731191 111 C py 1447 -0.730430 149 S py
Vector 519 Occ=0.000000D+00 E= 3.362528D-01
MO Center= -1.9D+01, 2.1D+00, -3.9D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1237 1.602231 125 C s 1255 -1.330027 126 C pz
1407 1.158658 145 C s 1297 -1.038582 129 C s
1240 -0.991064 125 C pz 1154 0.976635 116 C s
1509 -0.919641 155 C s 1422 -0.901019 146 C s
1447 0.861885 149 S py 1285 0.802080 128 C pz
Vector 520 Occ=0.000000D+00 E= 3.369323D-01
MO Center= -1.3D+01, 1.2D+00, -2.2D+01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.455388 4 C s 390 1.250232 40 S pz
769 -0.994468 75 C s 67 -0.894920 5 C px
496 -0.887575 49 C s 709 0.786002 71 C s
38 0.773302 3 C py 21 -0.760989 2 C s
117 -0.743689 10 C py 81 -0.731228 6 C s
Vector 521 Occ=0.000000D+00 E= 3.380359D-01
MO Center= -1.8D+01, -1.4D+00, -2.8D+01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 1.811282 61 C s 581 -1.367234 59 C s
628 1.298184 62 C py 894 0.909469 92 C s
627 0.894272 62 C px 551 -0.862349 57 C s
613 0.830333 61 C py 568 -0.780738 58 C py
647 -0.731757 65 C py 596 0.724246 60 C s
Vector 522 Occ=0.000000D+00 E= 3.398531D-01
MO Center= -1.3D+01, 6.1D-01, -2.2D+01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.189100 7 C s 769 -1.151453 75 C s
51 -1.065035 4 C s 709 0.952261 71 C s
83 -0.869369 6 C py 67 0.855754 5 C px
755 0.830922 74 C px 451 -0.815164 46 C s
84 -0.769211 6 C pz 134 0.751678 13 C s
Vector 523 Occ=0.000000D+00 E= 3.415427D-01
MO Center= -2.0D+01, 2.6D+00, -3.4D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1139 1.266812 115 C s 1109 -1.243947 113 C s
1095 1.148114 112 C px 1110 0.948823 113 C px
1155 -0.895835 116 C px 1094 0.856509 112 C s
920 -0.812402 95 S pz 1297 -0.734258 129 C s
1154 -0.729509 116 C s 1195 -0.730978 122 C pz
Vector 524 Occ=0.000000D+00 E= 3.442116D-01
MO Center= -1.2D+01, 2.0D+00, -1.9D+01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.546719 7 C s 179 1.253773 16 C s
239 -1.160560 20 C s 83 -0.916066 6 C py
289 -0.905776 32 C s 390 0.825306 40 S pz
84 -0.820244 6 C pz 36 -0.813761 3 C s
224 0.815588 19 C s 22 0.807491 2 C px
Vector 525 Occ=0.000000D+00 E= 3.444592D-01
MO Center= -2.0D+01, 2.5D+00, -4.3D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1347 1.434401 141 C s 1539 -1.190484 157 C s
1446 -1.159317 149 S px 1447 1.125936 149 S py
1466 0.992269 152 C py 1392 -0.983962 144 C s
1395 -0.888912 144 C pz 1377 0.883229 143 C s
1408 -0.881974 145 C px 1425 -0.837354 146 C pz
Vector 526 Occ=0.000000D+00 E= 3.457653D-01
MO Center= -2.1D+01, 2.1D+00, -3.0D+01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1011 1.462171 103 C s 936 -1.110558 98 C s
819 -1.094264 87 C s 864 1.046547 90 C s
1139 0.975180 115 C s 920 0.926769 95 S pz
1109 -0.918440 113 C s 1029 0.903401 104 C pz
851 -0.770085 89 C py 1155 -0.746829 116 C px
Vector 527 Occ=0.000000D+00 E= 3.470881D-01
MO Center= -1.1D+01, 1.8D+00, -1.7D+01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.545013 3 C s 67 -1.279683 5 C px
179 1.276702 16 C s 239 -1.151849 20 C s
52 -0.989800 4 C px 96 -0.910787 7 C s
37 -0.902031 3 C px 197 -0.878852 17 C pz
117 -0.806996 10 C py 23 0.802614 2 C py
Vector 528 Occ=0.000000D+00 E= 3.485626D-01
MO Center= -1.1D+01, 1.9D+00, -2.0D+01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.434724 4 C s 81 -1.226755 6 C s
36 -1.023780 3 C s 496 0.937876 49 C s
96 0.924526 7 C s 39 0.889955 3 C pz
511 -0.866818 50 C s 466 -0.808325 47 C s
54 0.789727 4 C pz 319 -0.767231 34 C s
Vector 529 Occ=0.000000D+00 E= 3.501794D-01
MO Center= -2.1D+01, 2.4D+00, -3.0D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1124 1.637571 114 C s 1079 -1.228094 111 C s
1140 -1.205289 115 C px 1041 1.139706 105 C s
849 -1.110227 89 C s 1026 -1.041771 104 C s
920 0.983442 95 S pz 1044 -0.829548 105 C pz
836 0.817589 88 C py 1029 -0.799200 104 C pz
Vector 530 Occ=0.000000D+00 E= 3.507909D-01
MO Center= -1.7D+01, 5.5D-01, -2.6D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
596 -1.008773 60 C s 583 -0.948616 59 C py
566 0.935257 58 C s 894 0.902317 92 C s
724 -0.807708 72 C s 834 -0.775901 88 C s
551 0.751302 57 C s 881 0.747988 91 C py
496 -0.743553 49 C s 51 0.709405 4 C s
Vector 531 Occ=0.000000D+00 E= 3.550559D-01
MO Center= -1.6D+01, 6.6D-02, -2.5D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
724 1.035428 72 C s 754 -0.821627 74 C s
770 -0.765862 75 C px 645 -0.759854 65 C s
664 0.706336 68 C s 566 0.689838 58 C s
739 -0.688964 73 C s 319 0.682640 34 C s
511 0.682227 50 C s 551 -0.681147 57 C s
Vector 532 Occ=0.000000D+00 E= 3.590386D-01
MO Center= -1.7D+01, -1.5D+00, -2.7D+01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
664 1.845986 68 C s 739 -1.507604 73 C s
596 -1.361847 60 C s 551 1.036135 57 C s
727 0.939530 72 C pz 725 -0.931056 72 C px
772 0.919880 75 C pz 581 -0.883676 59 C s
709 0.842556 71 C s 583 -0.813358 59 C py
Vector 533 Occ=0.000000D+00 E= 3.602162D-01
MO Center= -1.9D+01, 1.9D+00, -3.9D+01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1282 1.274847 128 C s 1362 -1.129522 142 C s
1252 -1.009703 126 C s 1269 -0.972661 127 C py
1380 0.939832 143 C pz 1365 0.924778 142 C pz
1445 -0.911611 149 S s 1240 -0.864080 125 C pz
1284 -0.839432 128 C py 1377 0.813415 143 C s
Vector 534 Occ=0.000000D+00 E= 3.630730D-01
MO Center= -1.1D+01, 1.8D+00, -1.7D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.297622 5 C s 21 -1.813517 2 C s
52 1.391242 4 C px 97 1.309064 7 C px
36 -1.244745 3 C s 81 1.207242 6 C s
99 1.072767 7 C pz 239 -0.859786 20 C s
116 -0.832143 10 C px 83 0.811128 6 C py
Vector 535 Occ=0.000000D+00 E= 3.632429D-01
MO Center= -1.9D+01, 2.5D+00, -3.5D+01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1192 1.887524 122 C s 1267 -1.540659 127 C s
1124 -1.290121 114 C s 1300 -1.228421 129 C pz
1079 1.077430 111 C s 1285 -0.990485 128 C pz
1239 -0.926538 125 C py 1284 -0.930086 128 C py
1297 0.796017 129 C s 1026 -0.757420 104 C s
Vector 536 Occ=0.000000D+00 E= 3.651903D-01
MO Center= -1.7D+01, -1.2D+00, -2.6D+01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
664 1.647988 68 C s 739 -1.312335 73 C s
566 -1.162897 58 C s 596 1.101278 60 C s
583 1.095490 59 C py 710 -1.073240 71 C px
724 -0.876610 72 C s 725 -0.859832 72 C px
551 -0.760958 57 C s 772 0.741714 75 C pz
Vector 537 Occ=0.000000D+00 E= 3.672060D-01
MO Center= -2.0D+01, 2.7D+00, -3.5D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1192 1.604771 122 C s 1124 1.530529 114 C s
1267 -1.339259 127 C s 1079 -1.287049 111 C s
1300 -1.234203 129 C pz 1282 -0.923038 128 C s
1140 -0.808068 115 C px 1155 -0.809651 116 C px
1014 -0.762112 103 C pz 1026 0.751265 104 C s
Vector 538 Occ=0.000000D+00 E= 3.681307D-01
MO Center= -1.3D+01, 4.9D-01, -2.4D+01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
596 1.646694 60 C s 551 -1.451669 57 C s
334 -1.163356 35 C s 481 -1.053150 48 C s
406 1.006689 43 C s 569 -0.959046 58 C pz
322 -0.898456 34 C pz 614 -0.870514 61 C pz
304 0.829618 33 C s 289 0.803788 32 C s
Vector 539 Occ=0.000000D+00 E= 3.727488D-01
MO Center= -1.2D+01, 2.0D+00, -2.2D+01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.665417 13 C s 209 -1.349621 18 C s
406 -1.236093 43 C s 66 1.048245 5 C s
481 0.958556 48 C s 21 -0.912894 2 C s
387 -0.825660 40 S s 289 -0.768969 32 C s
115 -0.751261 10 C s 513 0.748072 50 C py
Vector 540 Occ=0.000000D+00 E= 3.742113D-01
MO Center= -2.1D+01, 1.6D+00, -4.5D+01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1392 1.268207 144 C s 1445 1.136937 149 S s
1448 -1.019555 149 S pz 1347 -0.834664 141 C s
1447 -0.779690 149 S py 1441 -0.746104 149 S s
1363 0.643527 142 C px 1380 0.635767 143 C pz
1444 0.618717 149 S pz 1192 0.580509 122 C s
Vector 541 Occ=0.000000D+00 E= 3.757467D-01
MO Center= -1.1D+01, 3.0D+00, -2.3D+01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.500693 13 C s 209 -1.272457 18 C s
388 0.975383 40 S px 334 0.905993 35 C s
387 0.833791 40 S s 289 -0.785941 32 C s
66 0.774425 5 C s 406 0.683946 43 C s
21 -0.680086 2 C s 241 0.681718 20 C py
Vector 542 Occ=0.000000D+00 E= 3.828007D-01
MO Center= -2.3D+01, 3.7D+00, -2.8D+01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
919 1.271387 95 S py 917 1.144256 95 S s
864 0.923974 90 C s 936 0.846914 98 C s
1012 -0.807796 103 C px 1029 -0.725386 104 C pz
913 -0.694359 95 S s 915 -0.676294 95 S py
1026 0.656661 104 C s 996 -0.639423 102 C s
Vector 543 Occ=0.000000D+00 E= 4.092242D-01
MO Center= -1.2D+01, 2.8D+00, -2.5D+01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.766164 40 S s 337 1.904142 35 C pz
408 -1.465723 43 C py 388 -1.386139 40 S px
334 1.301287 35 C s 321 -1.190755 34 C py
289 -1.028950 32 C s 406 0.984687 43 C s
409 -0.982001 43 C pz 351 0.960220 36 C py
Vector 544 Occ=0.000000D+00 E= 4.102706D-01
MO Center= -2.0D+01, 2.9D+00, -4.4D+01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1445 3.323380 149 S s 1395 1.631141 144 C pz
1466 1.355672 152 C py 1510 -1.222725 155 C px
1363 1.069665 142 C px 1392 1.034077 144 C s
1465 -1.035667 152 C px 1380 0.992730 143 C pz
1447 0.955675 149 S py 1448 0.850840 149 S pz
Vector 545 Occ=0.000000D+00 E= 4.150931D-01
MO Center= -2.3D+01, 2.6D+00, -2.8D+01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
917 3.470329 95 S s 939 -1.885855 98 C pz
866 -1.510264 90 C py 880 1.228409 91 C px
919 -1.209909 95 S py 936 1.119639 98 C s
864 1.107207 90 C s 981 -1.078751 101 C s
819 -1.005601 87 C s 982 -0.981973 101 C px
Vector 546 Occ=0.000000D+00 E= 4.222215D-01
MO Center= -2.0D+01, 2.6D+00, -4.3D+01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1393 1.812180 144 C px 1425 1.703119 146 C pz
1348 -1.570876 141 C px 1445 1.567957 149 S s
1408 1.491126 145 C px 1363 -1.414119 142 C px
1540 -1.272840 157 C px 1350 1.171444 141 C pz
1571 1.166799 159 C py 1422 1.107812 146 C s
Vector 547 Occ=0.000000D+00 E= 4.251245D-01
MO Center= -2.2D+01, 2.5D+00, -2.8D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
820 1.956592 87 C px 865 -1.668217 90 C px
918 1.649546 95 S px 896 1.500882 92 C py
835 1.426715 88 C px 851 -1.231226 89 C py
1012 1.218224 103 C px 937 -1.137240 98 C px
834 1.106799 88 C s 866 -1.018766 90 C py
Vector 548 Occ=0.000000D+00 E= 4.304780D-01
MO Center= -1.2D+01, 2.6D+00, -2.5D+01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.601724 47 C py 483 1.479810 48 C py
291 1.442931 32 C py 389 1.398627 40 S py
407 1.300512 43 C px 336 -1.237792 35 C py
497 -1.206815 49 C px 466 -1.149433 47 C s
513 -1.112628 50 C py 482 -1.104751 48 C px
Vector 549 Occ=0.000000D+00 E= 4.490447D-01
MO Center= -1.2D+01, 2.1D+00, -2.5D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 1.664243 37 C pz 291 -1.400763 32 C py
336 1.397197 35 C py 468 1.387128 47 C py
307 -1.257163 33 C pz 497 -1.095493 49 C px
322 -1.017244 34 C pz 305 0.976563 33 C px
366 -0.918548 37 C py 408 -0.914497 43 C py
Vector 550 Occ=0.000000D+00 E= 4.545432D-01
MO Center= -2.2D+01, 2.2D+00, -2.8D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1029 1.593633 104 C pz 999 -1.431410 102 C pz
917 1.376131 95 S s 937 -1.368824 98 C px
1012 1.348056 103 C px 896 -1.308934 92 C py
865 1.142774 90 C px 1044 1.114241 105 C pz
820 -1.033469 87 C px 997 0.999209 102 C px
Vector 551 Occ=0.000000D+00 E= 4.616186D-01
MO Center= -2.0D+01, 2.6D+00, -4.2D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1526 1.292283 156 C py 1425 1.154217 146 C pz
1465 -1.021630 152 C px 1363 -0.842264 142 C px
1556 -0.843306 158 C py 1555 0.833611 158 C px
1540 0.798836 157 C px 1393 0.752051 144 C px
1571 -0.670128 159 C py 1348 -0.660498 141 C px
Vector 552 Occ=0.000000D+00 E= 4.668591D-01
MO Center= -1.8D+01, -2.2D+00, -2.7D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
755 0.946578 74 C px 628 -0.735962 62 C py
645 0.690252 65 C s 727 0.688655 72 C pz
724 0.654764 72 C s 566 0.642332 58 C s
894 0.636504 92 C s 667 -0.603688 68 C pz
742 0.594416 73 C pz 756 -0.590410 74 C py
Vector 553 Occ=0.000000D+00 E= 4.688294D-01
MO Center= -1.7D+01, -2.4D+00, -2.8D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 0.746728 49 C s 611 -0.730764 61 C s
664 0.612347 68 C s 626 0.546639 62 C s
894 -0.537996 92 C s 742 0.517125 73 C pz
599 -0.495374 60 C pz 821 0.495851 87 C py
681 -0.460671 69 C py 484 -0.456736 48 C pz
Vector 554 Occ=0.000000D+00 E= 4.690831D-01
MO Center= -1.8D+01, 1.7D+00, -3.7D+01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1362 0.862526 142 C s 1255 0.801184 126 C pz
1365 -0.669358 142 C pz 1350 0.643381 141 C pz
1526 0.640005 156 C py 1377 -0.576624 143 C s
1225 0.561163 124 C pz 1465 -0.545741 152 C px
1081 0.531141 111 C py 1540 0.478002 157 C px
Vector 555 Occ=0.000000D+00 E= 4.707326D-01
MO Center= -2.0D+01, 3.0D+00, -3.3D+01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1026 0.950341 104 C s 1095 -0.720377 112 C px
1155 0.696002 116 C px 1192 -0.678799 122 C s
1126 0.627224 114 C py 1269 0.615690 127 C py
1014 -0.606345 103 C pz 1284 0.563380 128 C py
1041 -0.547635 105 C s 1282 -0.532403 128 C s
Vector 556 Occ=0.000000D+00 E= 4.749808D-01
MO Center= -1.2D+01, 2.0D+00, -1.8D+01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.901822 5 C s 197 0.817861 17 C pz
196 -0.774971 17 C py 22 0.750102 2 C px
96 0.752809 7 C s 97 0.699129 7 C px
227 -0.661834 19 C pz 304 0.631745 33 C s
115 0.619223 10 C s 135 0.555267 13 C px
Vector 557 Occ=0.000000D+00 E= 4.820559D-01
MO Center= -1.7D+01, -1.4D+00, -2.7D+01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
583 -1.088649 59 C py 599 -1.090361 60 C pz
628 1.076729 62 C py 742 -1.078722 73 C pz
554 1.048657 57 C pz 614 -1.050477 61 C pz
569 0.962332 58 C pz 667 0.936029 68 C pz
727 -0.899324 72 C pz 710 0.878039 71 C px
Vector 558 Occ=0.000000D+00 E= 4.832616D-01
MO Center= -1.1D+01, 1.2D+00, -1.6D+01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.864764 6 C s 134 0.790867 13 C s
83 -0.631717 6 C py 22 -0.626288 2 C px
210 -0.610610 18 C px 152 -0.597097 14 C pz
96 -0.561228 7 C s 84 -0.515920 6 C pz
52 0.509130 4 C px 224 0.500063 19 C s
Vector 559 Occ=0.000000D+00 E= 4.846759D-01
MO Center= -1.8D+01, -8.0D-01, -2.7D+01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
667 1.467605 68 C pz 772 1.238638 75 C pz
769 -1.189027 75 C s 710 1.075484 71 C px
754 1.054539 74 C s 879 -0.927016 91 C s
725 0.918531 72 C px 757 -0.916009 74 C pz
894 0.907983 92 C s 742 -0.861715 73 C pz
Vector 560 Occ=0.000000D+00 E= 4.857208D-01
MO Center= -1.9D+01, 1.7D+00, -3.5D+01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1194 1.524333 122 C py 1300 -1.488981 129 C pz
1255 1.429595 126 C pz 1239 1.322452 125 C py
1139 -1.215602 115 C s 1269 -1.158230 127 C py
1284 -1.076717 128 C py 1154 1.038873 116 C s
1285 -1.036286 128 C pz 1109 -0.887434 113 C s
Vector 561 Occ=0.000000D+00 E= 4.890815D-01
MO Center= -2.0D+01, 2.5D+00, -3.4D+01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1126 1.357445 114 C py 1081 -1.186111 111 C py
1140 1.096551 115 C px 1255 1.026858 126 C pz
1014 0.910643 103 C pz 1111 0.904351 113 C py
1095 -0.884760 112 C px 1194 0.881334 122 C py
1110 -0.863099 113 C px 1284 -0.820504 128 C py
Vector 562 Occ=0.000000D+00 E= 4.898100D-01
MO Center= -1.5D+01, 3.9D-01, -2.5D+01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
611 -1.622425 61 C s 566 1.577109 58 C s
581 -1.575515 59 C s 626 1.465890 62 C s
135 1.155772 13 C px 553 1.158828 57 C py
568 -1.151265 58 C py 551 -1.079821 57 C s
180 0.990606 16 C px 599 -0.994960 60 C pz
Vector 563 Occ=0.000000D+00 E= 4.911326D-01
MO Center= -1.8D+01, 1.9D+00, -3.8D+01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1282 2.646988 128 C s 1297 -2.531848 129 C s
1237 -2.283853 125 C s 1252 2.106112 126 C s
1270 -1.915365 127 C pz 1195 -1.761760 122 C pz
1299 1.547253 129 C py 1285 1.515051 128 C pz
1267 -1.502732 127 C s 1173 1.471529 119 C s
Vector 564 Occ=0.000000D+00 E= 4.923117D-01
MO Center= -1.5D+01, 4.6D-01, -2.4D+01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.275200 13 C px 304 -1.170026 33 C s
180 1.105513 16 C px 724 -1.071798 72 C s
709 1.060469 71 C s 319 1.025864 34 C s
179 0.963548 16 C s 194 -0.961083 17 C s
754 -0.963165 74 C s 769 0.949870 75 C s
Vector 565 Occ=0.000000D+00 E= 4.925688D-01
MO Center= -1.9D+01, 6.3D-01, -3.0D+01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
724 -1.930476 72 C s 709 1.763923 71 C s
769 1.463255 75 C s 754 -1.441358 74 C s
665 1.210354 68 C px 740 1.108054 73 C px
712 1.089950 71 C pz 894 -1.026553 92 C s
739 0.931168 73 C s 757 0.918217 74 C pz
Vector 566 Occ=0.000000D+00 E= 4.937994D-01
MO Center= -1.3D+01, 8.1D-01, -2.1D+01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.078971 19 C s 239 -2.087302 20 C s
179 -1.546645 16 C s 194 1.368471 17 C s
210 -1.248379 18 C px 240 1.146832 20 C px
225 -1.122373 19 C px 209 -1.078805 18 C s
137 -1.046731 13 C pz 566 -1.051163 58 C s
Vector 567 Occ=0.000000D+00 E= 4.951447D-01
MO Center= -1.5D+01, -7.7D-01, -2.4D+01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
566 1.726473 58 C s 581 -1.630696 59 C s
179 -1.408407 16 C s 598 1.352596 60 C py
194 1.260596 17 C s 239 -1.255034 20 C s
224 1.239115 19 C s 554 -1.223447 57 C pz
626 1.172537 62 C s 611 -1.159808 61 C s
Vector 568 Occ=0.000000D+00 E= 4.966270D-01
MO Center= -1.6D+01, 4.5D-01, -2.7D+01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
724 -1.424504 72 C s 709 1.345424 71 C s
769 1.269662 75 C s 754 -1.222433 74 C s
894 -0.988012 92 C s 740 0.963011 73 C px
566 0.940027 58 C s 739 0.902385 73 C s
665 0.882834 68 C px 757 0.846101 74 C pz
Vector 569 Occ=0.000000D+00 E= 4.977081D-01
MO Center= -1.6D+01, 2.8D-01, -2.5D+01, r^2= 7.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.835636 33 C s 319 -0.755819 34 C s
769 -0.606228 75 C s 724 0.592778 72 C s
349 -0.578595 36 C s 667 0.567717 68 C pz
364 0.562213 37 C s 334 0.538300 35 C s
709 -0.532805 71 C s 96 -0.521229 7 C s
Vector 570 Occ=0.000000D+00 E= 4.993884D-01
MO Center= -2.0D+01, 2.7D+00, -3.3D+01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1094 2.671212 112 C s 1109 -2.452519 113 C s
1154 2.181481 116 C s 1125 -1.964234 114 C px
1139 -1.946639 115 C s 1080 -1.801865 111 C px
1079 -1.479448 111 C s 1026 1.369586 104 C s
1096 -1.341475 112 C py 1111 1.334780 113 C py
Vector 571 Occ=0.000000D+00 E= 5.024462D-01
MO Center= -1.3D+01, 8.1D-01, -2.2D+01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 1.002074 49 C s 239 0.952825 20 C s
511 -0.897789 50 C s 224 -0.781950 19 C s
566 0.724785 58 C s 210 0.701584 18 C px
406 0.687339 43 C s 466 0.673685 47 C s
451 -0.653103 46 C s 240 -0.649541 20 C px
center of mass
--------------
x = -32.04941694 y = 3.00289713 z = -55.15500217
moments of inertia (a.u.)
------------------
409637.729863761459 4496.439770997054 -117659.280055644369
4496.439770997054 478666.344867139996 20632.363181603912
-117659.280055644369 20632.363181603912 130531.627728521460
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -349.000000 -349.000000 698.000000
1 1 0 0 0.796987 11169.855507 11169.855507 -22338.914026
1 0 1 0 -2.130358 -1030.187880 -1030.187880 2058.245403
1 0 0 1 2.091688 19219.106474 19219.106474 -38436.121259
2 2 0 0 -502.196848-383844.799412-383844.799412 767187.401977
2 1 1 0 48.380135 34230.742043 34230.742043 -68413.103951
2 1 0 1 -92.703444-646139.210599-646139.2105991292185.717754
2 0 2 0 -424.791385 -11600.374675 -11600.374675 22775.957965
2 0 1 1 47.980154 62446.054337 62446.054337-124844.128521
2 0 0 2 -711.514367****************************2315849.162083
Task times cpu: 131.1s wall: 132.5s
NWChem Input Module
-------------------
NWChem Electrostatic Potential Fit Module
-----------------------------------------
Atom parameters
Number of atoms is 164
Number of basis functions is 1588
Grid parameters
Maximum number of grid points is 62867
Number of grid points is 62866
Grid range 0.500000 nm
Grid spacing 0.050000 nm
Probe radius 0.010000 nm
Atom radius factor 1.000000
Atomic radii
1 0.130000
6 0.160000
8 0.150000
16 0.185000
FASTESP F
Atom Coordinates Charge
ESP
1 O -0.880880 0.349361 -1.208015 -0.562647
2 C -0.940638 0.273080 -1.303864 0.415932
3 C -0.875534 0.164703 -1.361319 -0.352671
4 C -0.940475 0.088898 -1.459432 -0.071031
5 C -1.070986 0.120474 -1.501405 -0.070568
6 C -1.134122 0.231049 -1.440633 -0.110106
7 C -1.069347 0.306814 -1.342804 -0.247568
8 H -0.774832 0.137350 -1.331433 0.146043
9 H -0.886263 0.004758 -1.501672 0.109692
10 C -1.146901 0.038540 -1.608672 0.332828
11 H -1.234960 0.259746 -1.469979 0.096462
12 H -1.119445 0.391858 -1.297475 0.158917
13 C -1.197162 0.128259 -1.724586 -0.017704
14 C -1.060327 -0.071520 -1.675295 -0.215351
15 C -1.260975 -0.035295 -1.533721 -0.156383
16 C -1.326134 0.115718 -1.779311 -0.112566
17 C -1.366692 0.194560 -1.887474 -0.262466
18 C -1.278407 0.286121 -1.943857 0.404663
19 C -1.151357 0.303389 -1.889643 -0.246376
20 C -1.110623 0.223695 -1.782316 -0.101990
21 H -1.397698 0.044112 -1.739899 0.110458
22 H -1.466783 0.183465 -1.928262 0.142908
23 O -1.323305 0.362004 -2.049094 -0.391009
24 H -1.083446 0.377544 -1.930776 0.137931
25 H -1.009902 0.237342 -1.743231 0.100928
26 H -1.117178 -0.125726 -1.751937 0.044248
27 H -0.971659 -0.029902 -1.724634 0.036818
28 H -1.026173 -0.145931 -1.602358 0.048716
29 H -1.221894 -0.092069 -1.448323 0.034109
30 H -1.336502 0.034046 -1.494850 0.029102
31 H -1.312547 -0.107177 -1.598479 0.028680
32 C -1.257099 0.352201 -2.169724 0.390435
33 C -1.177568 0.243876 -2.208628 -0.226858
34 C -1.116281 0.243388 -2.334134 -0.071732
35 C -1.137739 0.350056 -2.421992 -0.119750
36 C -1.217949 0.458079 -2.384674 -0.108453
37 C -1.277858 0.458417 -2.258459 -0.216956
38 H -1.161796 0.159032 -2.142529 0.114441
39 H -1.052169 0.160068 -2.361868 0.126704
40 S -1.059075 0.347665 -2.581613 1.006188
41 H -1.234193 0.542012 -2.451963 0.149741
42 H -1.340685 0.542082 -2.228702 0.145219
43 C -1.146595 0.226093 -2.677914 -0.176641
44 O -1.082027 0.476661 -2.644169 -0.528732
45 O -0.923920 0.298602 -2.561711 -0.531688
46 C -1.252361 0.265946 -2.760396 -0.034264
47 C -1.321319 0.169865 -2.834435 -0.241320
48 C -1.284954 0.035474 -2.824192 0.449859
49 C -1.176210 -0.003621 -2.745699 -0.246962
50 C -1.106411 0.092110 -2.672176 -0.053070
51 H -1.281388 0.370535 -2.767724 0.126267
52 H -1.403860 0.199105 -2.898809 0.146269
53 O -1.355325 -0.057075 -2.897361 -0.415615
54 H -1.146411 -0.108072 -2.741718 0.134573
55 H -1.021568 0.061607 -2.611333 0.139327
56 H -0.791937 0.314122 -1.191449 0.401061
57 C -1.433302 -0.146491 -2.826983 0.425086
58 C -1.490319 -0.120179 -2.702562 -0.279958
59 C -1.571103 -0.216148 -2.641101 -0.057277
60 C -1.599243 -0.339670 -2.703109 -0.127366
61 C -1.541047 -0.364001 -2.828560 -0.081843
62 C -1.459476 -0.268089 -2.889951 -0.284867
63 H -1.474607 -0.025425 -2.651937 0.104305
64 H -1.614169 -0.192434 -2.543939 0.100001
65 C -1.691845 -0.441134 -2.631520 0.375635
66 H -1.557896 -0.457223 -2.881759 0.110857
67 H -1.416304 -0.288754 -2.987573 0.149279
68 C -1.823121 -0.371492 -2.587453 -0.027540
69 C -1.732040 -0.562206 -2.719802 -0.178954
70 C -1.609822 -0.499948 -2.513776 -0.160230
71 C -1.905451 -0.311116 -2.684903 -0.150536
72 C -2.021399 -0.241812 -2.649446 -0.198545
73 C -2.056188 -0.229483 -2.515140 0.324803
74 C -1.979091 -0.291771 -2.417370 -0.192612
75 C -1.863298 -0.361773 -2.453092 -0.153207
76 H -1.878411 -0.316018 -2.790247 0.128901
77 H -2.082829 -0.197187 -2.727099 0.107447
78 O -2.168572 -0.161939 -2.473341 -0.372609
79 H -2.007963 -0.284610 -2.312837 0.128394
80 H -1.805248 -0.406877 -2.373085 0.125752
81 H -1.780986 -0.531685 -2.813010 0.027774
82 H -1.644961 -0.623000 -2.747153 0.037439
83 H -1.801841 -0.628159 -2.666709 0.039106
84 H -1.666495 -0.576610 -2.459579 0.025461
85 H -1.517576 -0.547277 -2.549754 0.037655
86 H -1.579991 -0.423313 -2.441259 0.021819
87 C -2.190118 -0.036640 -2.526447 0.419629
88 C -2.320845 -0.006184 -2.565202 -0.213908
89 C -2.350510 0.119419 -2.618416 -0.082966
90 C -2.248587 0.214203 -2.631442 -0.122495
91 C -2.118471 0.185986 -2.588316 -0.019254
92 C -2.089431 0.060072 -2.535523 -0.279380
93 H -2.399359 -0.080537 -2.554022 0.139987
94 H -2.452541 0.142573 -2.648278 0.128521
95 S -2.286351 0.374434 -2.699605 0.963409
96 H -2.039707 0.260746 -2.595025 0.126251
97 H -1.988573 0.038343 -2.501184 0.137491
98 C -2.289073 0.357898 -2.876659 -0.121040
99 O -2.421167 0.406755 -2.656431 -0.521354
100 O -2.175455 0.462778 -2.668845 -0.526476
101 C -2.393254 0.415252 -2.950449 -0.046067
102 C -2.392602 0.404880 -3.089873 -0.267060
103 C -2.288429 0.338377 -3.154774 0.420817
104 C -2.186917 0.277424 -3.079583 -0.257861
105 C -2.186335 0.288277 -2.940518 -0.079658
106 H -2.473596 0.469224 -2.900846 0.134091
107 H -2.472421 0.450546 -3.148006 0.157101
108 O -2.293467 0.335069 -3.292971 -0.410673
109 H -2.106591 0.222625 -3.128063 0.139701
110 H -2.104420 0.243848 -2.884545 0.110736
111 C -2.171949 0.332078 -3.357358 0.402228
112 C -2.084261 0.440156 -3.349786 -0.229416
113 C -1.955680 0.429057 -3.403352 -0.138660
114 C -1.913450 0.310719 -3.466550 -0.075427
115 C -2.007706 0.206371 -3.480133 -0.120006
116 C -2.136427 0.217271 -3.427070 -0.231694
117 H -2.113718 0.530952 -3.297889 0.133157
118 H -1.888653 0.513569 -3.390281 0.124528
119 C -1.766652 0.287903 -3.510013 0.422719
120 H -1.980087 0.113238 -3.529222 0.102024
121 H -2.206111 0.134345 -3.435204 0.140985
122 C -1.758311 0.224733 -3.651015 -0.051610
123 C -1.681494 0.417869 -3.512222 -0.231562
124 C -1.703362 0.199240 -3.399178 -0.180359
125 C -1.712268 0.093697 -3.672818 -0.106882
126 C -1.705265 0.040000 -3.801743 -0.262353
127 C -1.744402 0.115633 -3.911905 0.386652
128 C -1.788864 0.246377 -3.893088 -0.198590
129 C -1.797814 0.299309 -3.763882 -0.164981
130 H -1.680552 0.030138 -3.590622 0.112750
131 H -1.668655 -0.061374 -3.815965 0.144101
132 O -1.728870 0.055274 -4.034642 -0.389810
133 H -1.816482 0.308986 -3.977428 0.092438
134 H -1.835628 0.400721 -3.752347 0.127876
135 H -1.725685 0.495887 -3.575232 0.042918
136 H -1.669687 0.460467 -3.411845 0.048197
137 H -1.580526 0.398160 -3.550385 0.049938
138 H -1.754794 0.103003 -3.388208 0.027726
139 H -1.597667 0.178509 -3.419732 0.030366
140 H -1.708391 0.248637 -3.301287 0.039830
141 C -1.813724 0.090966 -4.136641 0.427385
142 C -1.952842 0.089578 -4.122630 -0.207359
143 C -2.033689 0.124591 -4.230817 -0.105087
144 C -1.974257 0.158943 -4.352740 -0.121804
145 C -1.835411 0.155278 -4.368616 -0.085169
146 C -1.755175 0.120848 -4.259858 -0.226386
147 H -1.998418 0.061335 -4.028061 0.122803
148 H -2.141879 0.124075 -4.219549 0.139887
149 S -2.077896 0.205330 -4.489726 0.980151
150 H -1.789130 0.178573 -4.464257 0.148998
151 H -1.647054 0.117418 -4.270771 0.137675
152 C -2.126489 0.373493 -4.458600 -0.079383
153 O -2.196727 0.122206 -4.482786 -0.521195
154 O -1.995701 0.206353 -4.609397 -0.526182
155 C -2.256031 0.401760 -4.414509 -0.085212
156 C -2.292412 0.534115 -4.389795 -0.089915
157 C -2.200125 0.636978 -4.409792 -0.095227
158 C -2.071281 0.608183 -4.455185 -0.080164
159 C -2.034019 0.476164 -4.480194 -0.090277
160 H -2.328782 0.322310 -4.399475 0.121815
161 H -2.392938 0.557356 -4.355409 0.108967
162 H -2.229037 0.740090 -4.390728 0.109297
163 H -2.000256 0.688882 -4.471623 0.107980
164 H -1.933917 0.454448 -4.516761 0.109566
------------
0.000000
Dipole moment 3.099697
Quadrupole moment Qxx -9.477067
Qyy 114.171203
Qzz -104.694135
RMS deviation kJ/mol 0.018974
ABS deviation % 36.999324
Task times cpu: 7.4s wall: 7.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 212 212 5.25e+04 6697 3.99e+04 0 0 2138
number of processes/call 1.47e+00 5.87e+00 1.18e+00 0.00e+00 0.00e+00
bytes total: 6.67e+08 5.54e+07 3.80e+08 0.00e+00 0.00e+00 1.71e+04
bytes remote: 6.40e+08 4.73e+07 3.69e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 7181888 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 113, address 0x10d012a8:
type of elements: double precision
number of elements: 6291456
address of client space: 0x10d01300
index for client space: 14196425
total number of bytes: 50331744
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 1 0
maximum number of blocks 24 51
current total bytes 50331744 0
maximum total bytes 55191512 90249784
maximum total K-bytes 55192 90250
maximum total M-bytes 56 91
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, 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, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 152.1s wall: 181.6s
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