Dear Edo
I am pasting here the input file followed by the output content:
start Rh-butene-linear-ts
geometry units angstrom
P -2.025951 -0.303520 -0.050478
P 2.127292 -0.014803 -0.049200
C -2.760776 0.840615 2.417600
C -3.519463 1.626236 3.284780
H -3.199939 1.751773 4.316327
C -4.683468 2.251473 2.830029
H -5.273002 2.868217 3.503055
C -5.082496 2.073993 1.504977
H -5.990476 2.548493 1.141145
C -4.327589 1.278633 0.638084
H -4.660722 1.145319 -0.386112
C -3.153621 0.648664 1.079446
C -3.157231 -0.702670 -1.475804
C -3.244021 0.210556 -2.540604
H -2.638225 1.111335 -2.520380
C -4.086655 -0.031274 -3.626769
H -4.138110 0.690841 -4.437593
C -4.845110 -1.202016 -3.679718
H -5.492406 -1.397354 -4.530721
C -4.759029 -2.123461 -2.635226
H -5.340790 -3.041293 -2.667950
C -3.927412 -1.874755 -1.541344
H -3.878451 -2.603126 -0.739295
C -1.942952 -1.938340 0.833493
C -2.936165 -2.396177 1.716801
H -3.800903 -1.774940 1.927838
C -2.824073 -3.645167 2.330424
H -3.601569 -3.980607 3.012345
C -1.721411 -4.461477 2.068625
H -1.634453 -5.432515 2.549207
C -0.729716 -4.020027 1.191748
H 0.137824 -4.641961 0.988344
C -0.839942 -2.767660 0.585360
H -0.054615 -2.420522 -0.077787
C 2.340144 -2.097108 -1.936670
C 3.001241 -2.993159 -2.777413
H 2.425951 -3.708847 -3.358567
C 4.392762 -2.958280 -2.883596
H 4.907978 -3.649217 -3.545631
C 5.117712 -2.024121 -2.141852
H 6.201008 -1.985000 -2.222537
C 4.456537 -1.132454 -1.294468
H 5.034090 -0.411847 -0.724479
C 3.057112 -1.157909 -1.178650
C 2.172451 -0.938490 1.564345
C 3.028987 -2.022321 1.811582
H 3.708646 -2.365177 1.038177
C 3.015068 -2.672293 3.048494
H 3.681381 -3.513970 3.220026
C 2.153153 -2.244202 4.058975
H 2.143271 -2.751033 5.020337
C 1.298145 -1.165041 3.824919
H 0.618367 -0.829325 4.603848
C 1.301767 -0.525350 2.585572
H 0.617779 0.296556 2.398067
C 3.378133 1.331231 0.238624
C 3.509832 2.324561 -0.747919
H 2.874546 2.283869 -1.629179
C 4.433042 3.358738 -0.598921
H 4.525054 4.114341 -1.374927
C 5.229546 3.429648 0.547587
H 5.941959 4.241459 0.668700
C 5.100506 2.455630 1.537429
H 5.713074 2.504221 2.434148
C 4.184310 1.410548 1.383535
H 4.101245 0.657207 2.160041
Rh 0.055173 0.912484 -0.850154
H -1.862139 0.354248 2.788495
H 1.256079 -2.114784 -1.885266
H -0.865325 2.113836 -1.451676
H 0.581440 3.683453 -0.890669
C -0.251316 3.233396 -0.353064
C 0.065923 2.462200 0.788847
H 1.087494 2.481340 1.153758
C 0.301729 0.359094 -2.643230
O 0.419083 0.100250 -3.768184
C -1.551603 4.024433 -0.446124
H -2.370430 3.440141 -0.012603
H -1.810103 4.209960 -1.496179
C -1.428146 5.369585 0.288890
H -1.217753 5.218268 1.353433
H -0.617605 5.979010 -0.129316
H -0.703329 2.321378 1.545176
H -2.357806 5.944418 0.203227
end
basis
H library 6-31G*
C library 6-31G*
P library 6-31G*
O library 6-31G*
Rh library "LANL2DZ_ECP"
end
ecp
Rh library "LANL2DZ_ECP"
end
driver
clear
tight
maxiter 200
xyz final
end
dft
xc B3LYP
disp vdw 3
end
task dft energy
OUTPUT FILE
Working directory is /nfs/data/manoj2013
Running on host n100
Time is Fri Jul 5 12:14:55 CDT 2013
Directory is /nfs/data/manoj2013
The following processors are allocated to this job:
n100 n100 n100 n100 n100 n100 n100 n100
This job has allocated nodes
argument 1 = Rh-PPh3-2-CO-H-Butene-Linear-TS-B3LYPD.nw
argument 2 = -screen
argument 3 = none
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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 = n100
program = nwchem
date = Fri Jul 5 12:14:56 2013
compiled = Wed_Jun_05_15:55:32_2013
source = /tools/cluster/system/pkg/nwchem/nwchem-6.3-src.2013-05-28
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
input = Rh-PPh3-2-CO-H-Butene-Linear-TS-B3LYPD.nw
prefix = Rh-butene-linear-ts.
data base = ./Rh-butene-linear-ts.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C1 symmetry detected
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 P 15.0000 0.28267444 -2.02870692 -0.05994641
2 P 15.0000 0.03434628 2.12712523 -0.04657540
3 C 6.0000 -0.81395630 -2.75637383 2.43170437
4 C 6.0000 -1.58762912 -3.50881406 3.31492095
5 H 1.0000 -1.68733630 -3.18973684 4.34942206
6 C 6.0000 -2.23397854 -4.66599519 2.87243740
7 H 1.0000 -2.84145431 -5.25061317 3.55806302
8 C 6.0000 -2.08957174 -5.06460665 1.54324935
9 H 1.0000 -2.58074456 -5.96737690 1.18869784
10 C 6.0000 -1.30619307 -4.31604082 0.66010007
11 H 1.0000 -1.19868140 -4.64881327 -0.36724184
12 C 6.0000 -0.65531098 -3.14892155 1.08910746
13 C 6.0000 0.63937982 -3.16151781 -1.49527569
14 C 6.0000 -0.29785030 -3.23777949 -2.53983163
15 H 1.0000 -1.19204908 -2.62333874 -2.49894489
16 C 6.0000 -0.08815840 -4.08097850 -3.63222027
17 H 1.0000 -0.82840242 -4.12415893 -4.42702055
18 C 6.0000 1.07372491 -4.85062795 -3.71197822
19 H 1.0000 1.24400635 -5.49842395 -4.56796872
20 C 6.0000 2.01871799 -4.77512229 -2.68790726
21 H 1.0000 2.92992291 -5.36567408 -2.74163318
22 C 6.0000 1.80221501 -3.94288560 -1.58766734
23 H 1.0000 2.54849598 -3.90224552 -0.80178109
24 C 6.0000 1.93727481 -1.96292196 0.78793326
25 C 6.0000 2.40478097 -2.96192073 1.65957496
26 H 1.0000 1.77998050 -3.82094945 1.88304275
27 C 6.0000 3.66799715 -2.86288404 2.24570672
28 H 1.0000 4.01080300 -3.64467208 2.91900301
29 C 6.0000 4.48900477 -1.76774718 1.96752337
30 H 1.0000 5.47117854 -1.69094474 2.42673096
31 C 6.0000 4.03800763 -0.77043498 1.10194824
32 H 1.0000 4.66370001 0.09137670 0.88610012
33 C 6.0000 2.77159270 -0.86758465 0.52312664
34 H 1.0000 2.41758122 -0.07788286 -0.13113186
35 C 6.0000 2.07658767 2.32285098 -1.97913449
36 C 6.0000 2.96029380 2.97659643 -2.83848645
37 H 1.0000 3.65741001 2.39534351 -3.43604975
38 C 6.0000 2.93658344 4.36855708 -2.94195354
39 H 1.0000 3.61775186 4.87812602 -3.61832688
40 C 6.0000 2.02604386 5.10131829 -2.17882290
41 H 1.0000 1.99566461 6.18506907 -2.25713058
42 C 6.0000 1.14686582 4.44744188 -1.31292817
43 H 1.0000 0.44460834 5.03102303 -0.72641574
44 C 6.0000 1.16129022 3.04765333 -1.19963187
45 C 6.0000 0.99370348 2.16078185 1.54630422
46 C 6.0000 2.09096708 3.00640728 1.77080349
47 H 1.0000 2.42329963 3.68395312 0.99097749
48 C 6.0000 2.76782926 2.98423473 2.99308603
49 H 1.0000 3.61949855 3.64210742 3.14696702
50 C 6.0000 2.35373473 2.12488742 4.01155505
51 H 1.0000 2.88147412 2.10857449 4.96151149
52 C 6.0000 1.26144459 1.28072376 3.80013287
53 H 1.0000 0.93637036 0.60298111 4.58532418
54 C 6.0000 0.59470702 1.29250433 2.57517536
55 H 1.0000 -0.23771981 0.61679187 2.40486558
56 C 6.0000 -1.29283585 3.39045676 0.27253966
57 C 6.0000 -2.30630624 3.53332302 -0.69171301
58 H 1.0000 -2.29117530 2.89907936 -1.57453199
59 C 6.0000 -3.32795311 4.46624652 -0.51870835
60 H 1.0000 -4.09951812 4.56679435 -1.27776367
61 C 6.0000 -3.36589419 5.26156958 0.63018205
62 H 1.0000 -4.16789710 5.98160147 0.77012187
63 C 6.0000 -2.37163185 5.12154358 1.59816174
64 H 1.0000 -2.39453972 5.73312203 2.49657848
65 C 6.0000 -1.33912283 4.19553616 1.42003189
66 H 1.0000 -0.56972140 4.10395596 2.17964925
67 Rh 45.0000 -0.93038925 0.06534501 -0.82978245
68 H 1.0000 -0.31085512 -1.86307208 2.79304300
69 H 1.0000 2.08487646 1.23858519 -1.92962963
70 H 1.0000 -2.15355472 -0.84253861 -1.40598163
71 H 1.0000 -3.69634495 0.61843288 -0.80855717
72 C 6.0000 -3.24266620 -0.21949018 -0.28214142
73 C 6.0000 -2.44349367 0.08845922 0.84295191
74 H 1.0000 -2.44469283 1.10958436 1.20960666
75 C 6.0000 -0.41421729 0.30939965 -2.63426458
76 O 8.0000 -0.17905993 0.42603998 -3.76448125
77 C 6.0000 -4.04813183 -1.51192101 -0.35956011
78 H 1.0000 -3.46241174 -2.33704716 0.05986100
79 H 1.0000 -4.25921413 -1.76694121 -1.40563228
80 C 6.0000 -5.37552681 -1.37664095 0.40505939
81 H 1.0000 -5.19879241 -1.16941791 1.46630272
82 H 1.0000 -5.98611605 -0.55958191 0.00149142
83 H 1.0000 -2.29353258 -0.68332286 1.59493404
84 H 1.0000 -5.96109394 -2.30056397 0.33078809
Atomic Mass
-----------
P 30.973760
C 12.000000
H 1.007825
Rh 102.904800
O 15.994910
Effective nuclear repulsion energy (a.u.) 7517.5549363930
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 12 1.85877
2 Stretch 1 13 1.86297
3 Stretch 1 24 1.86036
4 Stretch 1 67 2.53953
5 Stretch 2 44 1.85659
6 Stretch 2 45 1.85978
7 Stretch 2 56 1.85991
8 Stretch 2 67 2.40729
9 Stretch 3 4 1.39456
10 Stretch 3 12 1.40777
11 Stretch 3 68 1.08704
12 Stretch 4 5 1.08717
13 Stretch 4 6 1.39736
14 Stretch 6 7 1.08669
15 Stretch 6 8 1.39516
16 Stretch 8 9 1.08718
17 Stretch 8 10 1.39785
18 Stretch 10 11 1.08523
19 Stretch 10 12 1.40352
20 Stretch 13 14 1.40546
21 Stretch 13 22 1.40401
22 Stretch 14 15 1.08573
23 Stretch 14 16 1.39580
24 Stretch 16 17 1.08698
25 Stretch 16 18 1.39596
26 Stretch 18 19 1.08690
27 Stretch 18 20 1.39550
28 Stretch 20 21 1.08717
29 Stretch 20 22 1.39643
30 Stretch 22 23 1.08453
31 Stretch 24 25 1.40582
32 Stretch 24 33 1.40213
33 Stretch 25 26 1.08547
34 Stretch 25 27 1.39609
35 Stretch 27 28 1.08721
36 Stretch 27 29 1.39670
37 Stretch 29 30 1.08694
38 Stretch 29 31 1.39544
39 Stretch 31 32 1.08665
40 Stretch 31 33 1.39581
41 Stretch 33 34 1.08490
42 Stretch 35 36 1.39528
43 Stretch 35 44 1.40383
44 Stretch 35 69 1.08543
45 Stretch 36 37 1.08670
46 Stretch 36 38 1.39600
47 Stretch 38 39 1.08680
48 Stretch 38 40 1.39585
49 Stretch 40 41 1.08700
50 Stretch 40 42 1.39652
51 Stretch 42 43 1.08523
52 Stretch 42 44 1.40444
53 Stretch 45 46 1.40338
54 Stretch 45 54 1.40416
55 Stretch 46 47 1.08519
56 Stretch 46 48 1.39736
57 Stretch 48 49 1.08711
58 Stretch 48 50 1.39543
59 Stretch 50 51 1.08683
60 Stretch 50 52 1.39657
61 Stretch 52 53 1.08698
62 Stretch 52 54 1.39470
63 Stretch 54 55 1.08560
64 Stretch 56 57 1.40617
65 Stretch 56 65 1.40251
66 Stretch 57 58 1.08714
67 Stretch 57 59 1.39429
68 Stretch 59 60 1.08701
69 Stretch 59 61 1.39783
70 Stretch 61 62 1.08685
71 Stretch 61 63 1.39469
72 Stretch 63 64 1.08706
73 Stretch 63 65 1.39832
74 Stretch 65 66 1.08507
75 Stretch 67 70 1.62862
76 Stretch 67 72 2.39325
77 Stretch 67 73 2.25567
78 Stretch 67 75 1.89266
79 Stretch 71 72 1.08860
80 Stretch 72 73 1.41398
81 Stretch 72 77 1.52484
82 Stretch 73 74 1.08496
83 Stretch 73 83 1.08794
84 Stretch 75 76 1.16030
85 Stretch 77 78 1.09536
86 Stretch 77 79 1.09720
87 Stretch 77 80 1.53783
88 Stretch 80 81 1.09563
89 Stretch 80 82 1.09694
90 Stretch 80 84 1.09638
91 Bend 1 12 3 118.57954
92 Bend 1 12 10 123.10813
93 Bend 1 13 14 118.54974
94 Bend 1 13 22 123.20824
95 Bend 1 24 25 123.58862
96 Bend 1 24 33 118.08449
97 Bend 1 67 2 114.59337
98 Bend 1 67 70 90.36297
99 Bend 1 67 72 107.09786
100 Bend 1 67 73 95.97372
101 Bend 1 67 75 105.37135
102 Bend 2 44 35 118.98808
103 Bend 2 44 42 122.55047
104 Bend 2 45 46 123.45239
105 Bend 2 45 54 118.02166
106 Bend 2 56 57 117.75239
107 Bend 2 56 65 123.63041
108 Bend 2 67 70 153.32133
109 Bend 2 67 72 114.49922
110 Bend 2 67 73 91.07624
111 Bend 2 67 75 95.18975
112 Bend 3 4 5 119.68096
113 Bend 3 4 6 120.19054
114 Bend 3 12 10 118.10763
115 Bend 4 3 12 121.06935
116 Bend 4 3 68 119.31610
117 Bend 4 6 7 120.28465
118 Bend 4 6 8 119.36725
119 Bend 5 4 6 120.12838
120 Bend 6 8 9 120.07839
121 Bend 6 8 10 120.45883
122 Bend 7 6 8 120.34797
123 Bend 8 10 11 119.30119
124 Bend 8 10 12 120.80321
125 Bend 9 8 10 119.46079
126 Bend 11 10 12 119.89468
127 Bend 12 1 13 101.91374
128 Bend 12 1 24 100.85845
129 Bend 12 1 67 116.31435
130 Bend 12 3 68 119.60412
131 Bend 13 1 24 101.67441
132 Bend 13 1 67 111.05755
133 Bend 13 14 15 119.37468
134 Bend 13 14 16 120.94762
135 Bend 13 22 20 120.79241
136 Bend 13 22 23 120.09085
137 Bend 14 13 22 118.24187
138 Bend 14 16 17 119.60004
139 Bend 14 16 18 120.18663
140 Bend 15 14 16 119.67469
141 Bend 16 18 19 120.26466
142 Bend 16 18 20 119.46311
143 Bend 17 16 18 120.20780
144 Bend 18 20 21 120.12653
145 Bend 18 20 22 120.36071
146 Bend 19 18 20 120.27099
147 Bend 20 22 23 119.11615
148 Bend 21 20 22 119.51276
149 Bend 24 1 67 122.26546
150 Bend 24 25 26 119.90765
151 Bend 24 25 27 120.71711
152 Bend 24 33 31 121.05960
153 Bend 24 33 34 119.23303
154 Bend 25 24 33 118.31698
155 Bend 25 27 28 119.62265
156 Bend 25 27 29 120.25675
157 Bend 26 25 27 119.37521
158 Bend 27 29 30 120.16029
159 Bend 27 29 31 119.60047
160 Bend 28 27 29 120.12046
161 Bend 29 31 32 120.26073
162 Bend 29 31 33 120.04730
163 Bend 30 29 31 120.23853
164 Bend 31 33 34 119.70115
165 Bend 32 31 33 119.68637
166 Bend 35 36 37 119.62760
167 Bend 35 36 38 120.13742
168 Bend 35 44 42 118.45687
169 Bend 36 35 44 120.86575
170 Bend 36 35 69 119.42562
171 Bend 36 38 39 120.19838
172 Bend 36 38 40 119.60362
173 Bend 37 36 38 120.22997
174 Bend 38 40 41 120.14790
175 Bend 38 40 42 120.25535
176 Bend 39 38 40 120.19632
177 Bend 40 42 43 119.38638
178 Bend 40 42 44 120.67838
179 Bend 41 40 42 119.59657
180 Bend 43 42 44 119.93483
181 Bend 44 2 45 102.11321
182 Bend 44 2 56 101.70754
183 Bend 44 2 67 117.76526
184 Bend 44 35 69 119.69652
185 Bend 45 2 56 102.05491
186 Bend 45 2 67 120.05853
187 Bend 45 46 47 120.04644
188 Bend 45 46 48 120.60364
189 Bend 45 54 52 120.85943
190 Bend 45 54 55 119.19741
191 Bend 46 45 54 118.52595
192 Bend 46 48 49 119.58358
193 Bend 46 48 50 120.29450
194 Bend 47 46 48 119.34971
195 Bend 48 50 51 120.20477
196 Bend 48 50 52 119.59360
197 Bend 49 48 50 120.12188
198 Bend 50 52 53 120.09459
199 Bend 50 52 54 120.11583
200 Bend 51 50 52 120.20073
201 Bend 52 54 55 119.94003
202 Bend 53 52 54 119.78468
203 Bend 56 2 67 110.58564
204 Bend 56 57 58 119.17955
205 Bend 56 57 59 120.73052
206 Bend 56 65 63 120.57945
207 Bend 56 65 66 120.06086
208 Bend 57 56 65 118.61596
209 Bend 57 59 60 119.69268
210 Bend 57 59 61 120.17031
211 Bend 58 57 59 120.08738
212 Bend 59 61 62 120.18519
213 Bend 59 61 63 119.60193
214 Bend 60 59 61 120.13521
215 Bend 61 63 64 120.13887
216 Bend 61 63 65 120.29613
217 Bend 62 61 63 120.21234
218 Bend 63 65 66 119.35969
219 Bend 64 63 65 119.56499
220 Bend 67 72 71 101.55972
221 Bend 67 72 73 67.05086
222 Bend 67 72 77 126.84222
223 Bend 67 73 72 77.69241
224 Bend 67 73 74 105.12904
225 Bend 67 73 83 114.38327
226 Bend 70 67 72 44.68191
227 Bend 70 67 73 76.36566
228 Bend 70 67 75 86.52556
229 Bend 71 72 73 116.91589
230 Bend 71 72 77 114.06121
231 Bend 72 67 73 35.25673
232 Bend 72 67 75 119.80230
233 Bend 72 73 74 118.24544
234 Bend 72 73 83 118.25442
235 Bend 72 77 78 109.66851
236 Bend 72 77 79 110.30567
237 Bend 72 77 80 110.86346
238 Bend 73 67 75 152.70297
239 Bend 73 72 77 121.57025
240 Bend 74 73 83 115.73612
241 Bend 76 67 1 105.75126
242 Bend 76 67 2 96.48900
243 Bend 76 67 70 84.86722
244 Bend 76 67 72 118.17319
245 Bend 76 67 73 151.32438
246 Bend 77 80 81 111.03899
247 Bend 77 80 82 111.28831
248 Bend 77 80 84 110.68289
249 Bend 78 77 79 107.02859
250 Bend 78 77 80 109.72087
251 Bend 79 77 80 109.17323
252 Bend 81 80 82 107.77422
253 Bend 81 80 84 108.12887
254 Bend 82 80 84 107.78695
255 Torsion 1 12 3 4 175.40289
256 Torsion 1 12 3 68 -5.78012
257 Torsion 1 12 10 8 -174.68402
258 Torsion 1 12 10 11 5.66728
259 Torsion 1 13 14 15 1.33697
260 Torsion 1 13 14 16 -179.29675
261 Torsion 1 13 22 20 -179.97395
262 Torsion 1 13 22 23 -0.25577
263 Torsion 1 24 25 26 -1.19933
264 Torsion 1 24 25 27 178.86113
265 Torsion 1 24 33 31 -178.54952
266 Torsion 1 24 33 34 2.36096
267 Torsion 1 67 2 44 98.09439
268 Torsion 1 67 2 45 -27.26263
269 Torsion 1 67 2 56 -145.62963
270 Torsion 1 67 72 71 -169.74132
271 Torsion 1 67 72 73 75.72920
272 Torsion 1 67 72 77 -37.42271
273 Torsion 1 67 73 72 -111.35110
274 Torsion 1 67 73 74 132.36708
275 Torsion 1 67 73 83 4.31219
276 Torsion 67 1 75 76 -173.55701
277 Torsion 2 44 35 36 -178.69171
278 Torsion 2 44 35 69 2.58162
279 Torsion 2 44 42 40 179.03927
280 Torsion 2 44 42 43 -1.19229
281 Torsion 2 45 46 47 -0.29914
282 Torsion 2 45 46 48 179.87174
283 Torsion 2 45 54 52 -179.17826
284 Torsion 2 45 54 55 1.46550
285 Torsion 2 56 57 58 0.90613
286 Torsion 2 56 57 59 -179.67370
287 Torsion 2 56 65 63 -179.67413
288 Torsion 2 56 65 66 0.34731
289 Torsion 2 67 1 12 114.09781
290 Torsion 2 67 1 13 -129.97738
291 Torsion 2 67 1 24 -10.01053
292 Torsion 2 67 72 71 62.03916
293 Torsion 2 67 72 73 -52.49033
294 Torsion 2 67 72 77 -165.64223
295 Torsion 2 67 73 72 133.78353
296 Torsion 2 67 73 74 17.50171
297 Torsion 2 67 73 83 -110.55318
298 Torsion 67 2 75 76 175.90689
299 Torsion 3 4 6 7 -179.67867
300 Torsion 3 4 6 8 0.45109
301 Torsion 3 12 1 13 164.29392
302 Torsion 3 12 1 24 59.75455
303 Torsion 3 12 1 67 -74.77496
304 Torsion 3 12 10 8 0.03665
305 Torsion 3 12 10 11 -179.61205
306 Torsion 4 3 12 10 0.43801
307 Torsion 4 6 8 9 179.50417
308 Torsion 4 6 8 10 0.01952
309 Torsion 5 4 3 12 179.43549
310 Torsion 5 4 3 68 0.61514
311 Torsion 5 4 6 7 0.19707
312 Torsion 5 4 6 8 -179.67317
313 Torsion 6 4 3 12 -0.68822
314 Torsion 6 4 3 68 -179.50857
315 Torsion 6 8 10 11 179.38677
316 Torsion 6 8 10 12 -0.26399
317 Torsion 7 6 8 9 -0.36598
318 Torsion 7 6 8 10 -179.85063
319 Torsion 9 8 10 11 -0.10104
320 Torsion 9 8 10 12 -179.75181
321 Torsion 10 12 1 13 -21.00898
322 Torsion 10 12 1 24 -125.54835
323 Torsion 10 12 1 67 99.92214
324 Torsion 10 12 3 68 179.25500
325 Torsion 12 1 13 14 89.43778
326 Torsion 12 1 13 22 -90.71124
327 Torsion 12 1 24 25 23.90173
328 Torsion 12 1 24 33 -157.26448
329 Torsion 12 1 67 70 -56.16797
330 Torsion 12 1 67 72 -14.06706
331 Torsion 12 1 67 73 20.16061
332 Torsion 12 1 67 75 -142.66438
333 Torsion 13 1 24 25 -80.82901
334 Torsion 13 1 24 33 98.00479
335 Torsion 13 1 67 70 59.75684
336 Torsion 13 1 67 72 101.85775
337 Torsion 13 1 67 73 136.08542
338 Torsion 13 1 67 75 -26.73957
339 Torsion 13 14 16 17 179.88597
340 Torsion 13 14 16 18 -0.96809
341 Torsion 13 22 20 18 -0.48097
342 Torsion 13 22 20 21 179.55202
343 Torsion 14 13 1 24 -166.66436
344 Torsion 14 13 1 67 -35.08312
345 Torsion 14 13 22 20 -0.12254
346 Torsion 14 13 22 23 179.59565
347 Torsion 14 16 18 19 -179.24580
348 Torsion 14 16 18 20 0.34941
349 Torsion 15 14 13 22 -178.52151
350 Torsion 15 14 16 17 -0.74964
351 Torsion 15 14 16 18 178.39631
352 Torsion 16 14 13 22 0.84477
353 Torsion 16 18 20 21 -179.66547
354 Torsion 16 18 20 22 0.36773
355 Torsion 17 16 18 19 -0.10508
356 Torsion 17 16 18 20 179.49013
357 Torsion 18 20 22 23 179.79813
358 Torsion 19 18 20 21 -0.07028
359 Torsion 19 18 20 22 179.96292
360 Torsion 21 20 22 23 -0.16887
361 Torsion 22 13 1 24 13.18662
362 Torsion 22 13 1 67 144.76786
363 Torsion 24 1 67 70 179.72369
364 Torsion 24 1 67 72 -138.17539
365 Torsion 24 1 67 73 -103.94772
366 Torsion 24 1 67 75 93.22729
367 Torsion 24 25 27 28 179.85840
368 Torsion 24 25 27 29 -0.27609
369 Torsion 24 33 31 29 -0.47850
370 Torsion 24 33 31 32 -179.62014
371 Torsion 25 24 1 67 154.81424
372 Torsion 25 24 33 31 0.34695
373 Torsion 25 24 33 34 -178.74257
374 Torsion 25 27 29 30 179.84205
375 Torsion 25 27 29 31 0.14725
376 Torsion 26 25 24 33 179.96941
377 Torsion 26 25 27 28 -0.08146
378 Torsion 26 25 27 29 179.78405
379 Torsion 27 25 24 33 0.02987
380 Torsion 27 29 31 32 179.36239
381 Torsion 27 29 31 33 0.22573
382 Torsion 28 27 29 30 -0.29311
383 Torsion 28 27 29 31 -179.98791
384 Torsion 29 31 33 34 178.60681
385 Torsion 30 29 31 32 -0.33217
386 Torsion 30 29 31 33 -179.46883
387 Torsion 32 31 33 34 -0.53483
388 Torsion 33 24 1 67 -26.35196
389 Torsion 35 36 38 39 -179.39246
390 Torsion 35 36 38 40 0.13707
391 Torsion 35 44 2 45 93.14345
392 Torsion 35 44 2 56 -161.63104
393 Torsion 35 44 2 67 -40.64043
394 Torsion 35 44 42 40 -0.17362
395 Torsion 35 44 42 43 179.59483
396 Torsion 36 35 44 42 0.54980
397 Torsion 36 38 40 41 -179.61315
398 Torsion 36 38 40 42 0.23623
399 Torsion 37 36 35 44 -179.72392
400 Torsion 37 36 35 69 -0.99384
401 Torsion 37 36 38 39 -0.21047
402 Torsion 37 36 38 40 179.31906
403 Torsion 38 36 35 44 -0.53700
404 Torsion 38 36 35 69 178.19308
405 Torsion 38 40 42 43 -179.98627
406 Torsion 38 40 42 44 -0.21657
407 Torsion 39 38 40 41 -0.08361
408 Torsion 39 38 40 42 179.76577
409 Torsion 41 40 42 43 -0.13606
410 Torsion 41 40 42 44 179.63365
411 Torsion 42 44 2 45 -86.06543
412 Torsion 42 44 2 56 19.16008
413 Torsion 42 44 2 67 140.15069
414 Torsion 42 44 35 69 -178.17687
415 Torsion 44 2 45 46 14.52875
416 Torsion 44 2 45 54 -165.48249
417 Torsion 44 2 56 57 81.15377
418 Torsion 44 2 56 65 -99.25846
419 Torsion 44 2 67 70 -104.02697
420 Torsion 44 2 67 72 -137.57939
421 Torsion 44 2 67 73 -164.83608
422 Torsion 44 2 67 75 -11.43500
423 Torsion 45 2 56 57 -173.57494
424 Torsion 45 2 56 65 6.01284
425 Torsion 45 2 67 70 130.61601
426 Torsion 45 2 67 72 97.06358
427 Torsion 45 2 67 73 69.80690
428 Torsion 45 2 67 75 -136.79203
429 Torsion 45 46 48 49 179.62842
430 Torsion 45 46 48 50 -0.44635
431 Torsion 45 54 52 50 -0.94406
432 Torsion 45 54 52 53 179.85960
433 Torsion 46 45 2 56 -90.42571
434 Torsion 46 45 2 67 146.95937
435 Torsion 46 45 54 52 0.81106
436 Torsion 46 45 54 55 -178.54518
437 Torsion 46 48 50 51 179.97716
438 Torsion 46 48 50 52 0.32171
439 Torsion 47 46 45 54 179.71216
440 Torsion 47 46 48 49 -0.20188
441 Torsion 47 46 48 50 179.72336
442 Torsion 48 46 45 54 -0.11696
443 Torsion 48 50 52 53 179.56125
444 Torsion 48 50 52 54 0.36742
445 Torsion 49 48 50 51 -0.09801
446 Torsion 49 48 50 52 -179.75346
447 Torsion 50 52 54 55 178.40743
448 Torsion 51 50 52 53 -0.09421
449 Torsion 51 50 52 54 -179.28804
450 Torsion 53 52 54 55 -0.78891
451 Torsion 54 45 2 56 89.56304
452 Torsion 54 45 2 67 -33.05188
453 Torsion 56 2 67 70 12.24901
454 Torsion 56 2 67 72 -21.30342
455 Torsion 56 2 67 73 -48.56010
456 Torsion 56 2 67 75 104.84098
457 Torsion 56 57 59 60 179.62483
458 Torsion 56 57 59 61 -0.86374
459 Torsion 56 65 63 61 -0.39422
460 Torsion 56 65 63 64 179.64807
461 Torsion 57 56 2 67 -44.72198
462 Torsion 57 56 65 63 -0.08970
463 Torsion 57 56 65 66 179.93174
464 Torsion 57 59 61 62 -179.36326
465 Torsion 57 59 61 63 0.36945
466 Torsion 58 57 56 65 -178.70288
467 Torsion 58 57 59 60 -0.96025
468 Torsion 58 57 59 61 178.55118
469 Torsion 59 57 56 65 0.71729
470 Torsion 59 61 63 64 -179.78737
471 Torsion 59 61 63 65 0.25517
472 Torsion 60 59 61 62 0.14600
473 Torsion 60 59 61 63 179.87871
474 Torsion 61 63 65 66 179.58449
475 Torsion 62 61 63 64 -0.05473
476 Torsion 62 61 63 65 179.98780
477 Torsion 64 63 65 66 -0.37322
478 Torsion 65 56 2 67 134.86579
479 Torsion 67 72 73 74 100.72142
480 Torsion 67 72 73 83 -111.25096
481 Torsion 67 72 77 78 44.09994
482 Torsion 67 72 77 79 -73.53649
483 Torsion 67 72 77 80 165.41336
484 Torsion 67 73 72 71 -91.66672
485 Torsion 67 73 72 77 120.26974
486 Torsion 70 67 72 71 -97.29553
487 Torsion 70 67 72 73 148.17499
488 Torsion 70 67 72 77 35.02308
489 Torsion 70 67 73 72 -22.42989
490 Torsion 70 67 73 74 -138.71171
491 Torsion 70 67 73 83 93.23340
492 Torsion 67 70 75 76 -178.53923
493 Torsion 71 72 67 73 114.52948
494 Torsion 71 72 67 75 -50.02014
495 Torsion 71 72 73 74 9.05470
496 Torsion 71 72 73 83 157.08231
497 Torsion 71 72 77 78 171.60042
498 Torsion 71 72 77 79 53.96399
499 Torsion 71 72 77 80 -67.08616
500 Torsion 72 67 73 74 -116.28182
501 Torsion 72 67 73 83 115.66329
502 Torsion 67 72 75 76 177.82197
503 Torsion 72 73 67 75 30.26997
504 Torsion 72 77 80 81 -61.02044
505 Torsion 72 77 80 82 59.03905
506 Torsion 72 77 80 84 178.87628
507 Torsion 73 67 72 77 -113.15191
508 Torsion 67 73 75 76 171.50431
509 Torsion 73 72 67 75 -164.54963
510 Torsion 73 72 77 78 -39.50129
511 Torsion 73 72 77 79 -157.13772
512 Torsion 73 72 77 80 81.81213
513 Torsion 74 73 67 75 -86.01186
514 Torsion 74 73 72 77 -139.00884
515 Torsion 75 67 72 77 82.29846
516 Torsion 75 67 73 83 145.93326
517 Torsion 77 72 73 83 9.01878
518 Torsion 78 77 80 81 60.26215
519 Torsion 78 77 80 82 -179.67836
520 Torsion 78 77 80 84 -59.84113
521 Torsion 79 77 80 81 177.26325
522 Torsion 79 77 80 82 -62.67727
523 Torsion 79 77 80 84 57.15996
XYZ format geometry
-------------------
84
geometry
P 0.28267444 -2.02870692 -0.05994641
P 0.03434628 2.12712523 -0.04657540
C -0.81395630 -2.75637383 2.43170437
C -1.58762912 -3.50881406 3.31492095
H -1.68733630 -3.18973684 4.34942206
C -2.23397854 -4.66599519 2.87243740
H -2.84145431 -5.25061317 3.55806302
C -2.08957174 -5.06460665 1.54324935
H -2.58074456 -5.96737690 1.18869784
C -1.30619307 -4.31604082 0.66010007
H -1.19868140 -4.64881327 -0.36724184
C -0.65531098 -3.14892155 1.08910746
C 0.63937982 -3.16151781 -1.49527569
C -0.29785030 -3.23777949 -2.53983163
H -1.19204908 -2.62333874 -2.49894489
C -0.08815840 -4.08097850 -3.63222027
H -0.82840242 -4.12415893 -4.42702055
C 1.07372491 -4.85062795 -3.71197822
H 1.24400635 -5.49842395 -4.56796872
C 2.01871799 -4.77512229 -2.68790726
H 2.92992291 -5.36567408 -2.74163318
C 1.80221501 -3.94288560 -1.58766734
H 2.54849598 -3.90224552 -0.80178109
C 1.93727481 -1.96292196 0.78793326
C 2.40478097 -2.96192073 1.65957496
H 1.77998050 -3.82094945 1.88304275
C 3.66799715 -2.86288404 2.24570672
H 4.01080300 -3.64467208 2.91900301
C 4.48900477 -1.76774718 1.96752337
H 5.47117854 -1.69094474 2.42673096
C 4.03800763 -0.77043498 1.10194824
H 4.66370001 0.09137670 0.88610012
C 2.77159270 -0.86758465 0.52312664
H 2.41758122 -0.07788286 -0.13113186
C 2.07658767 2.32285098 -1.97913449
C 2.96029380 2.97659643 -2.83848645
H 3.65741001 2.39534351 -3.43604975
C 2.93658344 4.36855708 -2.94195354
H 3.61775186 4.87812602 -3.61832688
C 2.02604386 5.10131829 -2.17882290
H 1.99566461 6.18506907 -2.25713058
C 1.14686582 4.44744188 -1.31292817
H 0.44460834 5.03102303 -0.72641574
C 1.16129022 3.04765333 -1.19963187
C 0.99370348 2.16078185 1.54630422
C 2.09096708 3.00640728 1.77080349
H 2.42329963 3.68395312 0.99097749
C 2.76782926 2.98423473 2.99308603
H 3.61949855 3.64210742 3.14696702
C 2.35373473 2.12488742 4.01155505
H 2.88147412 2.10857449 4.96151149
C 1.26144459 1.28072376 3.80013287
H 0.93637036 0.60298111 4.58532418
C 0.59470702 1.29250433 2.57517536
H -0.23771981 0.61679187 2.40486558
C -1.29283585 3.39045676 0.27253966
C -2.30630624 3.53332302 -0.69171301
H -2.29117530 2.89907936 -1.57453199
C -3.32795311 4.46624652 -0.51870835
H -4.09951812 4.56679435 -1.27776367
C -3.36589419 5.26156958 0.63018205
H -4.16789710 5.98160147 0.77012187
C -2.37163185 5.12154358 1.59816174
H -2.39453972 5.73312203 2.49657848
C -1.33912283 4.19553616 1.42003189
H -0.56972140 4.10395596 2.17964925
Rh -0.93038925 0.06534501 -0.82978245
H -0.31085512 -1.86307208 2.79304300
H 2.08487646 1.23858519 -1.92962963
H -2.15355472 -0.84253861 -1.40598163
H -3.69634495 0.61843288 -0.80855717
C -3.24266620 -0.21949018 -0.28214142
C -2.44349367 0.08845922 0.84295191
H -2.44469283 1.10958436 1.20960666
C -0.41421729 0.30939965 -2.63426458
O -0.17905993 0.42603998 -3.76448125
C -4.04813183 -1.51192101 -0.35956011
H -3.46241174 -2.33704716 0.05986100
H -4.25921413 -1.76694121 -1.40563228
C -5.37552681 -1.37664095 0.40505939
H -5.19879241 -1.16941791 1.46630272
H -5.98611605 -0.55958191 0.00149142
H -2.29353258 -0.68332286 1.59493404
H -5.96109394 -2.30056397 0.33078809
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
4 C | 3 C | 2.63534 | 1.39456
5 H | 4 C | 2.05446 | 1.08717
6 C | 4 C | 2.64064 | 1.39736
7 H | 6 C | 2.05354 | 1.08669
8 C | 6 C | 2.63648 | 1.39516
9 H | 8 C | 2.05446 | 1.08718
10 C | 8 C | 2.64155 | 1.39785
11 H | 10 C | 2.05079 | 1.08523
12 C | 1 P | 3.51256 | 1.85877
12 C | 3 C | 2.66031 | 1.40777
12 C | 10 C | 2.65226 | 1.40352
13 C | 1 P | 3.52051 | 1.86297
14 C | 13 C | 2.65593 | 1.40546
15 H | 14 C | 2.05172 | 1.08573
16 C | 14 C | 2.63769 | 1.39580
17 H | 16 C | 2.05410 | 1.08698
18 C | 16 C | 2.63798 | 1.39596
19 H | 18 C | 2.05395 | 1.08690
20 C | 18 C | 2.63712 | 1.39551
21 H | 20 C | 2.05445 | 1.08717
22 C | 13 C | 2.65320 | 1.40401
22 C | 20 C | 2.63887 | 1.39643
23 H | 22 C | 2.04946 | 1.08453
24 C | 1 P | 3.51557 | 1.86036
25 C | 24 C | 2.65661 | 1.40582
26 H | 25 C | 2.05124 | 1.08547
27 C | 25 C | 2.63823 | 1.39609
28 H | 27 C | 2.05454 | 1.08721
29 C | 27 C | 2.63938 | 1.39670
30 H | 29 C | 2.05402 | 1.08694
31 C | 29 C | 2.63700 | 1.39544
32 H | 31 C | 2.05346 | 1.08665
33 C | 24 C | 2.64964 | 1.40213
33 C | 31 C | 2.63769 | 1.39581
34 H | 33 C | 2.05016 | 1.08490
36 C | 35 C | 2.63670 | 1.39528
37 H | 36 C | 2.05356 | 1.08670
38 C | 36 C | 2.63806 | 1.39600
39 H | 38 C | 2.05375 | 1.08680
40 C | 38 C | 2.63777 | 1.39585
41 H | 40 C | 2.05413 | 1.08700
42 C | 40 C | 2.63905 | 1.39652
43 H | 42 C | 2.05079 | 1.08523
44 C | 2 P | 3.50844 | 1.85659
44 C | 35 C | 2.65285 | 1.40383
44 C | 42 C | 2.65401 | 1.40444
45 C | 2 P | 3.51447 | 1.85978
46 C | 45 C | 2.65200 | 1.40338
47 H | 46 C | 2.05072 | 1.08519
48 C | 46 C | 2.64062 | 1.39736
49 H | 48 C | 2.05435 | 1.08711
50 C | 48 C | 2.63698 | 1.39543
51 H | 50 C | 2.05380 | 1.08683
52 C | 50 C | 2.63914 | 1.39657
53 H | 52 C | 2.05410 | 1.08698
54 C | 45 C | 2.65349 | 1.40417
54 C | 52 C | 2.63561 | 1.39470
55 H | 54 C | 2.05149 | 1.08560
56 C | 2 P | 3.51471 | 1.85991
57 C | 56 C | 2.65728 | 1.40617
58 H | 57 C | 2.05439 | 1.08714
59 C | 57 C | 2.63482 | 1.39429
60 H | 59 C | 2.05415 | 1.08701
61 C | 59 C | 2.64151 | 1.39783
62 H | 61 C | 2.05384 | 1.08685
63 C | 61 C | 2.63557 | 1.39469
64 H | 63 C | 2.05425 | 1.08706
65 C | 56 C | 2.65036 | 1.40251
65 C | 63 C | 2.64244 | 1.39832
66 H | 65 C | 2.05049 | 1.08507
67 Rh | 1 P | 4.79902 | 2.53953
67 Rh | 2 P | 4.54913 | 2.40729
68 H | 3 C | 2.05422 | 1.08704
69 H | 35 C | 2.05116 | 1.08543
70 H | 67 Rh | 3.07764 | 1.62862
72 C | 67 Rh | 4.52259 | 2.39325
72 C | 71 H | 2.05716 | 1.08860
73 C | 67 Rh | 4.26260 | 2.25567
73 C | 72 C | 2.67204 | 1.41398
74 H | 73 C | 2.05027 | 1.08496
75 C | 67 Rh | 3.57660 | 1.89266
76 O | 75 C | 2.19265 | 1.16030
77 C | 72 C | 2.88154 | 1.52484
78 H | 77 C | 2.06993 | 1.09536
79 H | 77 C | 2.07342 | 1.09720
80 C | 77 C | 2.90608 | 1.53783
81 H | 80 C | 2.07045 | 1.09563
82 H | 80 C | 2.07291 | 1.09694
83 H | 73 C | 2.05591 | 1.08794
84 H | 80 C | 2.07185 | 1.09638
------------------------------------------------------------------------------
number of included internuclear distances: 90
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
12 C | 1 P | 13 C | 101.91
12 C | 1 P | 24 C | 100.86
12 C | 1 P | 67 Rh | 116.31
13 C | 1 P | 24 C | 101.67
13 C | 1 P | 67 Rh | 111.06
24 C | 1 P | 67 Rh | 122.27
44 C | 2 P | 45 C | 102.11
44 C | 2 P | 56 C | 101.71
44 C | 2 P | 67 Rh | 117.77
45 C | 2 P | 56 C | 102.05
45 C | 2 P | 67 Rh | 120.06
56 C | 2 P | 67 Rh | 110.59
4 C | 3 C | 12 C | 121.07
4 C | 3 C | 68 H | 119.32
12 C | 3 C | 68 H | 119.60
3 C | 4 C | 5 H | 119.68
3 C | 4 C | 6 C | 120.19
5 H | 4 C | 6 C | 120.13
4 C | 6 C | 7 H | 120.28
4 C | 6 C | 8 C | 119.37
7 H | 6 C | 8 C | 120.35
6 C | 8 C | 9 H | 120.08
6 C | 8 C | 10 C | 120.46
9 H | 8 C | 10 C | 119.46
8 C | 10 C | 11 H | 119.30
8 C | 10 C | 12 C | 120.80
11 H | 10 C | 12 C | 119.89
1 P | 12 C | 3 C | 118.58
1 P | 12 C | 10 C | 123.11
3 C | 12 C | 10 C | 118.11
1 P | 13 C | 14 C | 118.55
1 P | 13 C | 22 C | 123.21
14 C | 13 C | 22 C | 118.24
13 C | 14 C | 15 H | 119.37
13 C | 14 C | 16 C | 120.95
15 H | 14 C | 16 C | 119.67
14 C | 16 C | 17 H | 119.60
14 C | 16 C | 18 C | 120.19
17 H | 16 C | 18 C | 120.21
16 C | 18 C | 19 H | 120.26
16 C | 18 C | 20 C | 119.46
19 H | 18 C | 20 C | 120.27
18 C | 20 C | 21 H | 120.13
18 C | 20 C | 22 C | 120.36
21 H | 20 C | 22 C | 119.51
13 C | 22 C | 20 C | 120.79
13 C | 22 C | 23 H | 120.09
20 C | 22 C | 23 H | 119.12
1 P | 24 C | 25 C | 123.59
1 P | 24 C | 33 C | 118.08
25 C | 24 C | 33 C | 118.32
24 C | 25 C | 26 H | 119.91
24 C | 25 C | 27 C | 120.72
26 H | 25 C | 27 C | 119.38
25 C | 27 C | 28 H | 119.62
25 C | 27 C | 29 C | 120.26
28 H | 27 C | 29 C | 120.12
27 C | 29 C | 30 H | 120.16
27 C | 29 C | 31 C | 119.60
30 H | 29 C | 31 C | 120.24
29 C | 31 C | 32 H | 120.26
29 C | 31 C | 33 C | 120.05
32 H | 31 C | 33 C | 119.69
24 C | 33 C | 31 C | 121.06
24 C | 33 C | 34 H | 119.23
31 C | 33 C | 34 H | 119.70
36 C | 35 C | 44 C | 120.87
36 C | 35 C | 69 H | 119.43
44 C | 35 C | 69 H | 119.70
35 C | 36 C | 37 H | 119.63
35 C | 36 C | 38 C | 120.14
37 H | 36 C | 38 C | 120.23
36 C | 38 C | 39 H | 120.20
36 C | 38 C | 40 C | 119.60
39 H | 38 C | 40 C | 120.20
38 C | 40 C | 41 H | 120.15
38 C | 40 C | 42 C | 120.26
41 H | 40 C | 42 C | 119.60
40 C | 42 C | 43 H | 119.39
40 C | 42 C | 44 C | 120.68
43 H | 42 C | 44 C | 119.93
2 P | 44 C | 35 C | 118.99
2 P | 44 C | 42 C | 122.55
35 C | 44 C | 42 C | 118.46
2 P | 45 C | 46 C | 123.45
2 P | 45 C | 54 C | 118.02
46 C | 45 C | 54 C | 118.53
45 C | 46 C | 47 H | 120.05
45 C | 46 C | 48 C | 120.60
47 H | 46 C | 48 C | 119.35
46 C | 48 C | 49 H | 119.58
46 C | 48 C | 50 C | 120.29
49 H | 48 C | 50 C | 120.12
48 C | 50 C | 51 H | 120.20
48 C | 50 C | 52 C | 119.59
51 H | 50 C | 52 C | 120.20
50 C | 52 C | 53 H | 120.09
50 C | 52 C | 54 C | 120.12
53 H | 52 C | 54 C | 119.78
45 C | 54 C | 52 C | 120.86
45 C | 54 C | 55 H | 119.20
52 C | 54 C | 55 H | 119.94
2 P | 56 C | 57 C | 117.75
2 P | 56 C | 65 C | 123.63
57 C | 56 C | 65 C | 118.62
56 C | 57 C | 58 H | 119.18
56 C | 57 C | 59 C | 120.73
58 H | 57 C | 59 C | 120.09
57 C | 59 C | 60 H | 119.69
57 C | 59 C | 61 C | 120.17
60 H | 59 C | 61 C | 120.14
59 C | 61 C | 62 H | 120.19
59 C | 61 C | 63 C | 119.60
62 H | 61 C | 63 C | 120.21
61 C | 63 C | 64 H | 120.14
61 C | 63 C | 65 C | 120.30
64 H | 63 C | 65 C | 119.56
56 C | 65 C | 63 C | 120.58
56 C | 65 C | 66 H | 120.06
63 C | 65 C | 66 H | 119.36
1 P | 67 Rh | 2 P | 114.59
1 P | 67 Rh | 70 H | 90.36
1 P | 67 Rh | 72 C | 107.10
1 P | 67 Rh | 73 C | 95.97
1 P | 67 Rh | 75 C | 105.37
2 P | 67 Rh | 70 H | 153.32
2 P | 67 Rh | 72 C | 114.50
2 P | 67 Rh | 73 C | 91.08
2 P | 67 Rh | 75 C | 95.19
70 H | 67 Rh | 72 C | 44.68
70 H | 67 Rh | 73 C | 76.37
70 H | 67 Rh | 75 C | 86.53
67 Rh | 73 C | 72 C | 77.69
72 C | 67 Rh | 75 C | 119.80
73 C | 67 Rh | 75 C | 152.70
67 Rh | 72 C | 71 H | 101.56
72 C | 73 C | 67 Rh | 77.69
67 Rh | 72 C | 77 C | 126.84
71 H | 72 C | 73 C | 116.92
71 H | 72 C | 77 C | 114.06
73 C | 72 C | 77 C | 121.57
67 Rh | 73 C | 72 C | 77.69
67 Rh | 73 C | 74 H | 105.13
67 Rh | 73 C | 83 H | 114.38
72 C | 73 C | 74 H | 118.25
72 C | 73 C | 83 H | 118.25
74 H | 73 C | 83 H | 115.74
67 Rh | 75 C | 76 O | 175.51
72 C | 77 C | 78 H | 109.67
72 C | 77 C | 79 H | 110.31
72 C | 77 C | 80 C | 110.86
78 H | 77 C | 79 H | 107.03
78 H | 77 C | 80 C | 109.72
79 H | 77 C | 80 C | 109.17
77 C | 80 C | 81 H | 111.04
77 C | 80 C | 82 H | 111.29
77 C | 80 C | 84 H | 110.68
81 H | 80 C | 82 H | 107.77
81 H | 80 C | 84 H | 108.13
82 H | 80 C | 84 H | 107.79
------------------------------------------------------------------------------
number of included internuclear angles: 160
==============================================================================
**** WARNING Zero Coefficient **** on atom " Rh"
angular momentum value: 0 standard basis set name: "LANL2DZ ECP"
input line that generated warning:
817: 0.1438000 0.0000000 1.0297241
Basis "ao basis" -> "" (cartesian)
-----
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
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
P (Phosphorous)
---------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.94133000E+04 0.001852
1 S 2.90942000E+03 0.014206
1 S 6.61364000E+02 0.070000
1 S 1.85759000E+02 0.240079
1 S 5.91943000E+01 0.484762
1 S 2.00310000E+01 0.335200
2 S 3.39478000E+02 -0.002782
2 S 8.10101000E+01 -0.036050
2 S 2.58780000E+01 -0.116631
2 S 9.45221000E+00 0.096833
2 S 3.66566000E+00 0.614418
2 S 1.46746000E+00 0.403798
3 P 3.39478000E+02 0.004565
3 P 8.10101000E+01 0.033694
3 P 2.58780000E+01 0.139755
3 P 9.45221000E+00 0.339362
3 P 3.66566000E+00 0.450921
3 P 1.46746000E+00 0.238586
4 S 2.15623000E+00 -0.252923
4 S 7.48997000E-01 0.032852
4 S 2.83145000E-01 1.081250
5 P 2.15623000E+00 -0.017765
5 P 7.48997000E-01 0.274058
5 P 2.83145000E-01 0.785421
6 S 9.98317000E-02 1.000000
7 P 9.98317000E-02 1.000000
8 D 5.50000000E-01 1.000000
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
Rh (Rhodium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.64600000E+00 -1.355408
1 S 1.75100000E+00 1.611223
1 S 5.71300000E-01 0.589381
2 S 2.64600000E+00 1.147214
2 S 1.75100000E+00 -1.494353
2 S 5.71300000E-01 -0.858970
2 S 1.43800000E-01 1.029724
3 S 4.28000000E-02 1.000000
4 P 5.44000000E+00 -0.098770
4 P 1.32900000E+00 0.743360
4 P 4.84500000E-01 0.366846
5 P 6.59500000E-01 -0.083806
5 P 8.69000000E-02 1.024484
6 P 2.57000000E-02 1.000000
7 D 3.66900000E+00 0.076006
7 D 1.42300000E+00 0.515885
7 D 5.09100000E-01 0.543659
8 D 1.61000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31G* 2 2 2s
C 6-31G* 6 15 3s2p1d
P 6-31G* 8 19 4s3p1d
O 6-31G* 6 15 3s2p1d
Rh LANL2DZ ECP 8 24 3s3p2d
ECP "ecp basis" -> "" (cartesian)
-----
Rh (Rhodium) Replaces 28 electrons
-------------------------------------
R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L 0.00 600.324303 -0.053896
1 U L 1.00 157.691018 -20.131628
1 U L 2.00 49.884200 -105.365412
1 U L 2.00 15.596690 -42.327437
1 U L 2.00 5.509930 -3.665404
2 U-s 0.00 59.344253 2.975373
2 U-s 1.00 83.742606 25.123031
2 U-s 2.00 18.453025 626.092615
2 U-s 2.00 12.419461 -812.254939
2 U-s 2.00 8.817291 467.372934
3 U-p 0.00 53.430907 4.953721
3 U-p 1.00 65.667184 20.487112
3 U-p 2.00 16.836986 598.012014
3 U-p 2.00 11.304214 -718.405903
3 U-p 2.00 8.031244 382.817315
4 U-d 0.00 64.399365 3.027953
4 U-d 1.00 43.462505 24.752652
4 U-d 2.00 19.402030 142.684429
4 U-d 2.00 4.687933 32.140686
Deleted DRIVER restart files
NWChem DFT Module
-----------------
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 84
No. of electrons : 340
Alpha electrons : 170
Beta electrons : 170
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 30
AO basis - number of functions: 770
number of shells: 354
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.
--- ---------- --------- --------- ---------
P 1.00 88 15.0 590
C 0.70 49 17.0 434
H 0.35 45 19.0 434
Rh 1.35 123 14.0 590
O 0.60 49 13.0 434
Grid pruning is: on
Number of quadrature shells: 4112
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: -2448.84858783
Non-variational initial energy
------------------------------
Total energy = -2458.589328
1-e energy = -15978.522260
2-e energy = 7180.618777
HOMO = -0.226681
LUMO = -0.069715
Time after variat. SCF: 34.8
Time prior to 1st pass: 34.8
Integral file = ./Rh-butene-linear-ts.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 439357
No. of bits per label = 16 No. of bits per value = 64
#quartets = 2.902D+08 #integrals = 4.824D+09 #direct = 0.0% #cached =100.0%
File balance: exchanges= 15 moved= 8348 time= 70.0
Grid_pts file = ./Rh-butene-linear-ts.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 110 Max. recs in file = 1636441
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 11.72 11721634
Stack Space remaining (MW): 13.10 13095739
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -2452.5538546150 -8.79D+03 1.37D-02 7.85D+00 339.7
d= 0,ls=0.5,diis 2 -2439.9451800910 1.26D+01 6.43D-03 5.16D+01 385.3
d= 0,ls=0.5,diis 3 -2448.5576655215 -8.61D+00 3.46D-03 3.50D+01 432.8
d= 0,ls=0.5,diis 4 -2451.7678921150 -3.21D+00 3.06D-03 1.07D+01 476.3
d= 0,ls=0.5,diis 5 -2453.0099248271 -1.24D+00 2.10D-03 1.12D+00 518.6
d= 0,ls=0.5,diis 6 -2453.2474414544 -2.38D-01 1.32D-03 2.83D-01 563.4
d= 0,ls=0.5,diis 7 -2453.3002147707 -5.28D-02 9.07D-04 4.31D-01 612.5
Resetting Diis
d= 0,ls=0.5,diis 8 -2453.3235751739 -2.34D-02 6.35D-04 5.47D-01 652.6
d= 0,ls=0.5,diis 9 -2453.3372778377 -1.37D-02 2.61D-03 5.94D-01 699.4
d= 0,ls=0.5,diis 10 -2453.3137854954 2.35D-02 1.02D-03 1.09D+00 743.4
d= 0,ls=0.5,diis 11 -2453.3897937734 -7.60D-02 5.10D-04 3.21D-01 788.2
d= 0,ls=0.5,diis 12 -2453.4208049554 -3.10D-02 3.40D-04 7.98D-02 833.1
d= 0,ls=0.5,diis 13 -2453.4319497135 -1.11D-02 2.35D-04 1.71D-02 883.9
d= 0,ls=0.5,diis 14 -2453.4361228185 -4.17D-03 1.77D-04 5.30D-03 938.8
d= 0,ls=0.5,diis 15 -2453.4381942391 -2.07D-03 1.43D-04 2.94D-03 992.3
d= 0,ls=0.5,diis 16 -2453.4393839473 -1.19D-03 1.11D-04 2.55D-03 1048.8
d= 0,ls=0.5,diis 17 -2453.4401668655 -7.83D-04 8.64D-05 1.87D-03 1100.8
d= 0,ls=0.5,diis 18 -2453.4406862888 -5.19D-04 6.85D-05 1.11D-03 1155.7
d= 0,ls=0.5,diis 19 -2453.4410153453 -3.29D-04 5.53D-05 6.06D-04 1208.3
d= 0,ls=0.5,diis 20 -2453.4412217847 -2.06D-04 4.36D-05 3.18D-04 1256.9
d= 0,ls=0.5,diis 21 -2453.4413452179 -1.23D-04 3.37D-05 1.80D-04 1304.2
d= 0,ls=0.5,diis 22 -2453.4414199148 -7.47D-05 2.54D-05 9.63D-05 1352.0
d= 0,ls=0.5,diis 23 -2453.4414616412 -4.17D-05 2.03D-05 7.32D-05 1401.9
d= 0,ls=0.5,diis 24 -2453.4414895028 -2.79D-05 1.59D-05 4.16D-05 1453.2
d= 0,ls=0.5,diis 25 -2453.4415065950 -1.71D-05 1.25D-05 2.30D-05 1505.0
d= 0,ls=0.5,diis 26 -2453.4415170039 -1.04D-05 9.65D-06 1.24D-05 1553.1
d= 0,ls=0.5,diis 27 -2453.4415232349 -6.23D-06 7.51D-06 6.82D-06 1600.3
d= 0,ls=0.5,diis 28 -2453.4415269833 -3.75D-06 5.83D-06 3.95D-06 1648.5
d= 0,ls=0.5,diis 29 -2453.4415292394 -2.26D-06 4.57D-06 2.45D-06 1695.5
d= 0,ls=0.5,diis 30 -2453.4415306268 -1.39D-06 3.57D-06 1.52D-06 1743.4
Calculation failed to converge
------------------------------
Total DFT energy = -2453.441531477602
One electron energy = -16017.462137842682
Coulomb energy = 7528.113738169264
Exchange-Corr. energy = -303.282864624004
Nuclear repulsion energy = 6339.314155881117
Dispersion correction = -0.124423061297
Numeric. integr. density = 339.999673244522
Total iterative time = 1755.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 56 Occ=2.000000D+00 E=-1.858522D+00
MO Center= -9.3D-01, 6.3D-02, -8.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
639 0.732859 67 Rh py 638 -0.642346 67 Rh px
640 -0.215953 67 Rh pz
Vector 57 Occ=2.000000D+00 E=-1.084624D+00
MO Center= -2.5D-01, 3.9D-01, -3.4D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
715 0.438041 76 O s 719 0.401867 76 O s
700 0.217891 75 C s 703 -0.207210 75 C pz
714 -0.201457 76 O s 718 0.169663 76 O pz
Vector 58 Occ=2.000000D+00 E=-8.581476D-01
MO Center= 5.2D-01, 3.2D+00, 5.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.123410 45 C s 25 0.115007 2 P s
421 0.112349 44 C s 536 0.112909 56 C s
451 0.112331 46 C s
Vector 59 Occ=2.000000D+00 E=-8.540387D-01
MO Center= 5.8D-01, -3.0D+00, 9.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.134320 12 C s 40 0.124916 3 C s
106 0.121344 10 C s
Vector 60 Occ=2.000000D+00 E=-8.503544D-01
MO Center= 8.1D-01, 2.8D+00, 1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
485 0.144855 50 C s 468 0.143279 48 C s
502 0.143915 52 C s 519 0.139650 54 C s
451 0.137478 46 C s 436 0.131290 45 C s
Vector 61 Occ=2.000000D+00 E=-8.497222D-01
MO Center= 4.2D-02, 4.0D+00, -9.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.134067 36 C s 370 0.134394 38 C s
387 0.133462 40 C s 338 0.132208 35 C s
404 0.128627 42 C s 421 0.126155 44 C s
585 -0.124685 61 C s 602 -0.124422 63 C s
568 -0.123193 59 C s 619 -0.121374 65 C s
Vector 62 Occ=2.000000D+00 E=-8.470045D-01
MO Center= 9.9D-01, -2.8D+00, 1.7D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -0.131625 29 C s 270 -0.130820 27 C s
304 -0.130533 31 C s 321 -0.128379 33 C s
55 0.127345 4 C s 72 0.127010 6 C s
89 0.125601 8 C s 253 -0.125622 25 C s
238 -0.122964 24 C s 40 0.121663 3 C s
Vector 63 Occ=2.000000D+00 E=-8.441265D-01
MO Center= 1.0D+00, -3.7D+00, -1.9D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.164468 16 C s 187 0.164859 18 C s
204 0.163964 20 C s 153 0.161725 14 C s
221 0.160579 22 C s 138 0.158055 13 C s
Vector 64 Occ=2.000000D+00 E=-7.918043D-01
MO Center= -3.7D+00, -7.7D-01, -2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
668 0.255872 72 C s 730 0.237127 77 C s
672 0.210390 72 C s 734 0.189078 77 C s
683 0.164793 73 C s 749 0.151315 80 C s
Vector 65 Occ=2.000000D+00 E=-7.707968D-01
MO Center= 4.2D-01, 3.2D+00, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.257392 2 P s
Vector 66 Occ=2.000000D+00 E=-7.656949D-01
MO Center= 7.7D-01, -3.1D+00, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.248255 1 P s
Vector 67 Occ=2.000000D+00 E=-7.458239D-01
MO Center= 1.3D+00, 2.4D+00, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
519 -0.223601 54 C s 468 0.221561 48 C s
523 -0.168718 54 C s 472 0.165748 48 C s
451 0.154998 46 C s 502 -0.152201 52 C s
Vector 68 Occ=2.000000D+00 E=-7.448658D-01
MO Center= 4.8D-02, 3.6D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
551 0.170914 57 C s 602 -0.169686 63 C s
Vector 69 Occ=2.000000D+00 E=-7.444228D-01
MO Center= 2.6D-01, 3.7D+00, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.179534 35 C s 387 -0.176535 40 C s
Vector 70 Occ=2.000000D+00 E=-7.434424D-01
MO Center= -7.1D-01, -3.6D+00, 1.5D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.203516 3 C s 89 -0.202011 8 C s
106 -0.192149 10 C s 55 0.187579 4 C s
44 0.156678 3 C s 93 -0.151845 8 C s
Vector 71 Occ=2.000000D+00 E=-7.413243D-01
MO Center= 2.4D+00, -1.7D+00, 1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -0.227558 33 C s 270 0.225047 27 C s
325 -0.172647 33 C s 274 0.167939 27 C s
Vector 72 Occ=2.000000D+00 E=-7.400673D-01
MO Center= 1.6D-01, 2.9D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
485 -0.177821 50 C s 436 0.171888 45 C s
619 -0.156272 65 C s 568 0.154682 59 C s
Vector 73 Occ=2.000000D+00 E=-7.395090D-01
MO Center= 6.5D-01, 3.7D+00, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.178399 38 C s 421 -0.172109 44 C s
404 -0.165070 42 C s 353 0.158222 36 C s
Vector 74 Occ=2.000000D+00 E=-7.388310D-01
MO Center= 8.9D-01, -3.4D+00, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -0.160384 22 C s 170 0.156142 16 C s
153 0.153659 14 C s 204 -0.151476 20 C s
Vector 75 Occ=2.000000D+00 E=-7.357167D-01
MO Center= 1.9D-01, -3.8D+00, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185216 14 C s 204 -0.181824 20 C s
72 0.155150 6 C s 123 -0.151314 12 C s
Vector 76 Occ=2.000000D+00 E=-7.341166D-01
MO Center= 1.5D+00, -3.3D+00, -9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.182570 22 C s 170 -0.177407 16 C s
187 -0.166463 18 C s 138 0.162715 13 C s
287 0.150954 29 C s
Vector 77 Occ=2.000000D+00 E=-7.156168D-01
MO Center= -3.9D+00, -7.3D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
749 -0.246467 80 C s 683 0.233105 73 C s
753 -0.226195 80 C s 687 0.198687 73 C s
668 0.164679 72 C s
Vector 78 Occ=2.000000D+00 E=-6.508715D-01
MO Center= 3.6D-01, 3.1D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.405895 2 P s 21 -0.193863 2 P s
Vector 79 Occ=2.000000D+00 E=-6.447496D-01
MO Center= 7.1D-01, -3.0D+00, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.400240 1 P s 2 -0.191160 1 P s
Vector 80 Occ=2.000000D+00 E=-6.224734D-01
MO Center= -4.1D+00, -9.4D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
749 0.232662 80 C s 753 0.232344 80 C s
730 -0.198037 77 C s 687 0.194565 73 C s
734 -0.191007 77 C s 683 0.186730 73 C s
Vector 81 Occ=2.000000D+00 E=-6.061529D-01
MO Center= 1.4D+00, 2.5D+00, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
502 0.154689 52 C s 451 0.151601 46 C s
Vector 82 Occ=2.000000D+00 E=-6.047815D-01
MO Center= 6.7D-01, -6.3D-01, 8.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.112551 4 C s 106 0.107028 10 C s
Vector 83 Occ=2.000000D+00 E=-6.045181D-01
MO Center= -1.3D+00, 3.8D+00, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
568 0.169851 59 C s 619 0.163336 65 C s
539 0.157657 56 C pz 588 -0.152076 61 C pz
Vector 84 Occ=2.000000D+00 E=-6.037898D-01
MO Center= 8.2D-01, 8.6D-01, -3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 0.144200 36 C s 404 0.141319 42 C s
Vector 85 Occ=2.000000D+00 E=-6.000242D-01
MO Center= 1.9D+00, -2.3D+00, 1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.176843 31 C s 253 0.174497 25 C s
Vector 86 Occ=2.000000D+00 E=-5.971310D-01
MO Center= 5.6D-01, -3.8D+00, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -0.154613 20 C s 139 0.152636 13 C px
153 -0.152571 14 C s 170 0.152754 16 C s
Vector 87 Occ=2.000000D+00 E=-5.937166D-01
MO Center= 3.8D-01, 3.0D+00, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.157126 45 C s
Vector 88 Occ=2.000000D+00 E=-5.934797D-01
MO Center= 3.9D-01, 3.7D+00, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.145793 44 C s 406 -0.141261 42 C py
355 0.133663 36 C py 370 0.133615 38 C s
Vector 89 Occ=2.000000D+00 E=-5.908106D-01
MO Center= 1.9D-01, -3.3D+00, 7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.158341 12 C s
Vector 90 Occ=2.000000D+00 E=-5.881892D-01
MO Center= 1.6D+00, -3.2D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.145690 13 C s 238 -0.136029 24 C s
187 0.134714 18 C s 204 -0.134029 20 C s
Vector 91 Occ=2.000000D+00 E=-5.591860D-01
MO Center= 3.7D-01, 3.0D+00, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.274788 2 P s
Vector 92 Occ=2.000000D+00 E=-5.539492D-01
MO Center= 7.4D-01, -2.8D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.278570 1 P s
Vector 93 Occ=2.000000D+00 E=-5.484026D-01
MO Center= -3.2D+00, -5.0D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
672 0.254182 72 C s 668 0.210509 72 C s
687 -0.197301 73 C s 734 -0.175264 77 C s
665 0.165609 71 H s 683 -0.158685 73 C s
730 -0.150441 77 C s
Vector 94 Occ=2.000000D+00 E=-5.267562D-01
MO Center= -2.3D-01, 4.2D-01, -3.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
719 0.375986 76 O s 718 -0.357208 76 O pz
704 -0.353434 75 C s 700 -0.340250 75 C s
715 0.245513 76 O s 722 -0.174433 76 O pz
699 0.161656 75 C s
Vector 95 Occ=2.000000D+00 E=-5.163642D-01
MO Center= 2.6D-01, 2.9D+00, 1.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 0.163965 50 C pz
Vector 96 Occ=2.000000D+00 E=-5.159259D-01
MO Center= 7.5D-01, 3.4D+00, -9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.150483 35 C py
Vector 97 Occ=2.000000D+00 E=-5.125346D-01
MO Center= -7.5D-02, -3.2D+00, 1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.154873 10 C pz 58 -0.152050 4 C pz
Vector 98 Occ=2.000000D+00 E=-5.103766D-01
MO Center= 1.8D+00, -2.8D+00, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.145988 29 C px 190 0.134068 18 C pz
Vector 99 Occ=2.000000D+00 E=-4.969997D-01
MO Center= 4.2D-01, 3.3D+00, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.229951 2 P s
Vector 100 Occ=2.000000D+00 E=-4.929007D-01
MO Center= 9.2D-01, -3.3D+00, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233693 1 P s
Vector 101 Occ=2.000000D+00 E=-4.625381D-01
MO Center= -3.0D+00, -1.2D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
685 0.226647 73 C py 733 -0.185786 77 C pz
670 0.162425 72 C py 697 0.154900 74 H s
Vector 102 Occ=2.000000D+00 E=-4.569239D-01
MO Center= 1.4D+00, 2.3D+00, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 -0.134570 52 C pz 440 -0.130679 45 C s
425 0.128701 44 C s
Vector 103 Occ=2.000000D+00 E=-4.553627D-01
MO Center= -6.2D-01, 3.6D+00, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.160156 56 C s
Vector 104 Occ=2.000000D+00 E=-4.526063D-01
MO Center= 2.6D-01, -1.9D+00, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.150691 12 C s
Vector 105 Occ=2.000000D+00 E=-4.520060D-01
MO Center= 6.4D-01, -2.0D+00, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.127866 3 C pz
Vector 106 Occ=2.000000D+00 E=-4.508439D-01
MO Center= 8.2D-01, 1.0D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
471 0.147005 48 C pz 522 0.133449 54 C pz
Vector 107 Occ=2.000000D+00 E=-4.456079D-01
MO Center= 6.9D-01, 2.2D+00, 9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
471 0.167200 48 C pz
Vector 108 Occ=2.000000D+00 E=-4.454336D-01
MO Center= -1.3D-01, 2.2D+00, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
539 0.155805 56 C pz 588 0.152958 61 C pz
Vector 109 Occ=2.000000D+00 E=-4.447375D-01
MO Center= 1.4D+00, 1.1D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.139395 27 C px 423 0.133907 44 C py
240 0.131006 24 C py 372 0.131131 38 C py
406 -0.131400 42 C py 355 -0.128131 36 C py
Vector 110 Occ=2.000000D+00 E=-4.435318D-01
MO Center= 5.6D-01, -2.0D+00, 8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.155386 10 C py
Vector 111 Occ=2.000000D+00 E=-4.423713D-01
MO Center= 2.7D-01, 1.1D+00, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.110802 3 C pz 92 0.108900 8 C pz
389 -0.106614 40 C py 540 -0.106448 56 C s
605 -0.104731 63 C pz 425 -0.100013 44 C s
Vector 112 Occ=2.000000D+00 E=-4.409636D-01
MO Center= 9.2D-01, -2.9D+00, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.155956 13 C px 188 0.155064 18 C px
207 -0.152426 20 C pz 171 -0.150198 16 C px
Vector 113 Occ=2.000000D+00 E=-4.377151D-01
MO Center= 1.1D+00, -3.0D+00, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.168427 14 C pz 173 -0.155489 16 C pz
Vector 114 Occ=2.000000D+00 E=-4.342812D-01
MO Center= -3.1D+00, -1.0D+00, -1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
732 -0.220314 77 C py 751 -0.212548 80 C py
669 0.210016 72 C px 686 -0.193931 73 C pz
Vector 115 Occ=2.000000D+00 E=-4.249706D-01
MO Center= -1.1D+00, -3.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
703 0.228977 75 C pz 718 -0.220228 76 O pz
652 0.152813 67 Rh dzz
Vector 116 Occ=2.000000D+00 E=-4.222231D-01
MO Center= 1.3D+00, 2.2D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.201398 35 C py 389 0.199266 40 C py
716 -0.152658 76 O px
Vector 117 Occ=2.000000D+00 E=-4.212375D-01
MO Center= 3.0D-01, 9.1D-01, 1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 -0.172769 48 C px 520 -0.160917 54 C px
454 0.158663 46 C pz 505 0.157726 52 C pz
Vector 118 Occ=2.000000D+00 E=-4.198031D-01
MO Center= -1.9D+00, 4.0D+00, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
605 0.205117 63 C pz 554 0.198064 57 C pz
569 0.177585 59 C px 620 0.173639 65 C px
571 0.167890 59 C pz 622 0.156645 65 C pz
Vector 119 Occ=2.000000D+00 E=-4.177215D-01
MO Center= -1.1D-02, -2.0D+00, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.183243 4 C pz 109 0.177761 10 C pz
91 0.162313 8 C py 42 0.156934 3 C py
Vector 120 Occ=2.000000D+00 E=-4.168945D-01
MO Center= 9.7D-01, -1.9D+00, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.136814 4 C pz 306 -0.136442 31 C py
109 0.132214 10 C pz 255 -0.129112 25 C py
Vector 121 Occ=2.000000D+00 E=-4.152411D-01
MO Center= -1.3D+00, -4.1D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
718 0.195295 76 O pz 717 0.176469 76 O py
652 -0.168335 67 Rh dzz 750 -0.153130 80 C px
703 -0.150279 75 C pz
Vector 122 Occ=2.000000D+00 E=-4.140311D-01
MO Center= 7.1D-01, -7.8D-01, -9.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
703 0.177987 75 C pz
Vector 123 Occ=2.000000D+00 E=-4.112504D-01
MO Center= 5.7D-01, -9.4D-01, -1.6D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
716 0.175036 76 O px 717 0.155038 76 O py
Vector 124 Occ=2.000000D+00 E=-4.093756D-01
MO Center= -2.0D-01, 4.1D-01, -2.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
716 0.329727 76 O px 717 -0.307947 76 O py
701 0.210073 75 C px 720 0.199761 76 O px
702 -0.197017 75 C py 721 -0.187061 76 O py
Vector 125 Occ=2.000000D+00 E=-4.068955D-01
MO Center= -6.4D-01, 2.2D+00, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.192586 2 P px 586 -0.174894 61 C px
Vector 126 Occ=2.000000D+00 E=-4.029304D-01
MO Center= 4.8D-01, 1.1D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
716 0.249854 76 O px 720 0.151741 76 O px
Vector 127 Occ=2.000000D+00 E=-4.015777D-01
MO Center= 2.4D-01, -7.7D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
717 0.264130 76 O py 721 0.161869 76 O py
702 0.156862 75 C py
Vector 128 Occ=2.000000D+00 E=-3.985765D-01
MO Center= 1.8D+00, -2.4D+00, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.237830 29 C px 239 0.197976 24 C px
301 0.156360 30 H s 190 0.155516 18 C pz
302 0.155226 30 H s
Vector 129 Occ=2.000000D+00 E=-3.873988D-01
MO Center= -2.7D+00, -2.9D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
752 -0.242341 80 C pz 671 0.228325 72 C pz
686 -0.196904 73 C pz 649 -0.165037 67 Rh dxz
648 -0.162942 67 Rh dxy 731 -0.160952 77 C px
Vector 130 Occ=2.000000D+00 E=-3.781214D-01
MO Center= -1.5D+00, 1.1D+00, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
751 0.165591 80 C py
Vector 131 Occ=2.000000D+00 E=-3.726978D-01
MO Center= -2.0D-01, -2.1D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.150458 3 C px
Vector 132 Occ=2.000000D+00 E=-3.689102D-01
MO Center= -1.3D+00, 6.9D-03, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
751 0.211033 80 C py
Vector 133 Occ=2.000000D+00 E=-3.657463D-01
MO Center= 9.8D-01, 1.4D+00, 1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
620 0.117703 65 C px 438 -0.106863 45 C py
487 -0.105981 50 C py 503 0.106293 52 C px
Vector 134 Occ=2.000000D+00 E=-3.640653D-01
MO Center= 1.6D-01, 2.8D+00, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.141401 42 C pz 424 0.132608 44 C pz
Vector 135 Occ=2.000000D+00 E=-3.612789D-01
MO Center= -4.9D-01, -1.9D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.139430 4 C px 90 0.136291 8 C px
Vector 136 Occ=2.000000D+00 E=-3.601506D-01
MO Center= 3.2D-01, 3.2D+00, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.145081 42 C px 390 0.141697 40 C pz
371 0.136624 38 C px
Vector 137 Occ=2.000000D+00 E=-3.572395D-01
MO Center= 6.8D-01, -3.5D+00, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.152711 20 C py
Vector 138 Occ=2.000000D+00 E=-3.557416D-01
MO Center= 1.7D+00, -1.9D+00, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.134503 27 C pz 307 0.134807 31 C pz
189 0.133357 18 C py
Vector 139 Occ=2.000000D+00 E=-3.452915D-01
MO Center= 8.8D-01, 1.9D+00, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.146733 45 C py 487 -0.145789 50 C py
466 -0.137411 47 H s 470 0.132855 48 C py
517 -0.132956 53 H s
Vector 140 Occ=2.000000D+00 E=-3.443527D-01
MO Center= 1.7D+00, 2.4D+00, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -0.190073 38 C py 423 0.178396 44 C py
355 0.176791 36 C py 406 -0.169260 42 C py
340 -0.158312 35 C py 389 0.153125 40 C py
Vector 141 Occ=2.000000D+00 E=-3.436289D-01
MO Center= -1.4D+00, 3.3D+00, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
588 -0.200294 61 C pz 539 0.190341 56 C pz
571 0.184088 59 C pz 554 -0.174641 57 C pz
622 -0.174121 65 C pz 605 0.172002 63 C pz
Vector 142 Occ=2.000000D+00 E=-3.411631D-01
MO Center= -9.4D-01, -3.2D+00, 1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.182171 6 C pz 92 -0.179604 8 C pz
126 -0.170533 12 C pz 109 0.165634 10 C pz
43 0.156963 3 C pz 74 0.155897 6 C py
Vector 143 Occ=2.000000D+00 E=-3.400997D-01
MO Center= 1.4D+00, -7.1D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 -0.175430 67 Rh dxy 240 0.172192 24 C py
289 -0.161645 29 C py 272 0.154365 27 C py
306 0.155082 31 C py 323 -0.151624 33 C py
Vector 144 Occ=2.000000D+00 E=-3.374460D-01
MO Center= 6.5D-01, -2.5D+00, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.185846 18 C px 139 -0.166495 13 C px
222 0.167209 22 C px 154 0.152442 14 C px
Vector 145 Occ=2.000000D+00 E=-3.360027D-01
MO Center= -3.1D+00, -1.4D+00, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
731 0.255763 77 C px 750 -0.244062 80 C px
Vector 146 Occ=2.000000D+00 E=-3.349103D-01
MO Center= -1.6D+00, -3.2D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 0.197636 67 Rh dxy 733 0.187562 77 C pz
649 0.181746 67 Rh dxz 752 -0.171808 80 C pz
651 0.159688 67 Rh dyz
Vector 147 Occ=2.000000D+00 E=-3.266776D-01
MO Center= -2.5D+00, 1.9D-01, -1.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
732 0.208682 77 C py 670 -0.187047 72 C py
744 -0.155197 78 H s
Vector 148 Occ=2.000000D+00 E=-3.234820D-01
MO Center= 5.2D-01, 2.6D+00, 9.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.254507 2 P pz 439 -0.230508 45 C pz
522 0.183548 54 C pz 26 0.182204 2 P px
505 -0.155097 52 C pz
Vector 149 Occ=2.000000D+00 E=-3.223491D-01
MO Center= -9.9D-01, 1.8D+00, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.217815 2 P px 28 -0.174496 2 P pz
670 -0.157694 72 C py 732 0.152030 77 C py
Vector 150 Occ=2.000000D+00 E=-3.200730D-01
MO Center= 5.8D-02, -3.0D+00, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.259642 1 P px 9 -0.192790 1 P pz
126 0.178141 12 C pz 43 -0.153907 3 C pz
Vector 151 Occ=2.000000D+00 E=-3.159118D-01
MO Center= 1.3D+00, -2.7D+00, -3.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.278034 1 P pz 239 -0.223889 24 C px
141 -0.199224 13 C pz 156 0.176480 14 C pz
7 0.158848 1 P px 322 0.150211 33 C px
Vector 152 Occ=2.000000D+00 E=-2.980846D-01
MO Center= -4.2D-01, -1.5D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 -0.349081 67 Rh dxy 8 0.330651 1 P py
650 0.243712 67 Rh dyy 651 -0.163203 67 Rh dyz
Vector 153 Occ=2.000000D+00 E=-2.909518D-01
MO Center= -9.3D-01, 4.4D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.287374 2 P py 648 -0.256863 67 Rh dxy
651 -0.236923 67 Rh dyz 647 0.197463 67 Rh dxx
8 0.165464 1 P py 650 -0.156414 67 Rh dyy
Vector 154 Occ=2.000000D+00 E=-2.626801D-01
MO Center= -1.6D+00, 1.2D+00, -9.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
649 0.706474 67 Rh dxz 655 0.256545 67 Rh dxz
684 -0.239821 73 C px 648 0.150815 67 Rh dxy
Vector 155 Occ=2.000000D+00 E=-2.580788D-01
MO Center= 1.4D+00, 9.1D-01, 1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
487 0.150238 50 C py
Vector 156 Occ=2.000000D+00 E=-2.559371D-01
MO Center= 8.7D-01, 2.6D+00, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
649 0.309306 67 Rh dxz 424 0.213218 44 C pz
651 0.193924 67 Rh dyz 373 -0.173995 38 C pz
371 -0.161333 38 C px
Vector 157 Occ=2.000000D+00 E=-2.547011D-01
MO Center= 6.0D-01, 3.1D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 -0.140638 52 C py 407 0.130142 42 C pz
453 0.129716 46 C py 553 -0.128094 57 C py
Vector 158 Occ=2.000000D+00 E=-2.528222D-01
MO Center= 6.4D-01, -1.3D+00, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.157357 24 C pz 90 -0.156199 8 C px
Vector 159 Occ=2.000000D+00 E=-2.513845D-01
MO Center= -3.4D-01, -1.5D+00, 8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
649 0.194704 67 Rh dxz 56 -0.171647 4 C px
107 0.171827 10 C px
Vector 160 Occ=2.000000D+00 E=-2.487251D-01
MO Center= -5.0D-01, 1.2D+00, 1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
570 0.141476 59 C py 621 -0.140319 65 C py
Vector 161 Occ=2.000000D+00 E=-2.477458D-01
MO Center= 1.7D+00, 2.7D+00, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
390 -0.176012 40 C pz 339 0.173916 35 C px
341 0.173356 35 C pz 388 -0.166237 40 C px
356 0.151467 36 C pz
Vector 162 Occ=2.000000D+00 E=-2.466842D-01
MO Center= 6.2D-01, -1.4D+00, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
651 0.289571 67 Rh dyz 648 -0.154225 67 Rh dxy
Vector 163 Occ=2.000000D+00 E=-2.443731D-01
MO Center= 9.4D-01, -3.1D+00, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
651 0.176324 67 Rh dyz 206 -0.174334 20 C py
155 0.173201 14 C py
Vector 164 Occ=2.000000D+00 E=-2.416197D-01
MO Center= 8.8D-01, -2.6D+00, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.199172 22 C py 172 0.193636 16 C py
Vector 165 Occ=2.000000D+00 E=-2.405659D-01
MO Center= -2.3D-01, -8.4D-03, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
651 0.652811 67 Rh dyz 648 -0.298944 67 Rh dxy
652 0.253105 67 Rh dzz 650 -0.250387 67 Rh dyy
657 0.225898 67 Rh dyz 649 0.208503 67 Rh dxz
Vector 166 Occ=2.000000D+00 E=-2.392570D-01
MO Center= 4.7D-05, 1.1D+00, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
651 0.526094 67 Rh dyz 649 -0.411703 67 Rh dxz
657 0.182548 67 Rh dyz 538 0.153155 56 C py
Vector 167 Occ=2.000000D+00 E=-2.362507D-01
MO Center= 1.3D-02, -1.5D+00, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 0.623120 67 Rh dxy 651 -0.438403 67 Rh dyz
654 0.225378 67 Rh dxy 140 0.156674 13 C py
Vector 168 Occ=2.000000D+00 E=-2.032089D-01
MO Center= -8.8D-01, -9.8D-02, -7.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
651 0.525941 67 Rh dyz 652 -0.450275 67 Rh dzz
649 -0.421457 67 Rh dxz 647 0.391312 67 Rh dxx
648 -0.210656 67 Rh dxy 657 0.191657 67 Rh dyz
704 0.181116 75 C s 684 -0.177399 73 C px
658 -0.153668 67 Rh dzz 655 -0.151331 67 Rh dxz
Vector 169 Occ=2.000000D+00 E=-1.969178D-01
MO Center= -5.3D-01, 2.9D-01, -5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
647 0.524096 67 Rh dxx 650 -0.515022 67 Rh dyy
649 0.379103 67 Rh dxz 648 -0.212613 67 Rh dxy
27 -0.201148 2 P py 656 -0.200210 67 Rh dyy
653 0.176998 67 Rh dxx 651 -0.167681 67 Rh dyz
664 -0.158627 70 H s 29 0.157640 2 P s
Vector 170 Occ=2.000000D+00 E=-1.562271D-01
MO Center= -9.0D-01, -2.3D-01, -6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 0.862324 67 Rh dxy 654 0.311310 67 Rh dxy
650 -0.265485 67 Rh dyy 652 0.246679 67 Rh dzz
649 -0.237786 67 Rh dxz 8 0.224815 1 P py
651 0.225476 67 Rh dyz 6 0.180533 1 P s
Vector 171 Occ=0.000000D+00 E=-2.269854D-02
MO Center= 1.5D+00, 1.8D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 0.259605 56 C s 441 0.249863 45 C px
30 0.243775 2 P px 491 -0.226536 50 C py
31 -0.195734 2 P py 490 0.195629 50 C px
487 -0.180354 50 C py 442 -0.175153 45 C py
437 0.168718 45 C px 525 0.165552 54 C py
Vector 172 Occ=0.000000D+00 E=-1.896699D-02
MO Center= 5.0D-01, -6.1D-01, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.270642 1 P pz 30 0.211416 2 P px
245 0.181063 24 C pz 260 -0.170301 25 C pz
45 -0.158543 3 C px 129 -0.157606 12 C py
656 0.151465 67 Rh dyy
Vector 173 Occ=0.000000D+00 E=-1.833430D-02
MO Center= -3.7D-01, 3.2D+00, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.237367 44 C pz 32 0.233779 2 P pz
591 -0.228323 61 C py 425 0.222438 44 C s
424 0.185441 44 C pz 440 -0.179380 45 C s
587 -0.179433 61 C py 590 -0.179966 61 C px
377 0.176946 38 C pz 541 -0.172264 56 C px
Vector 174 Occ=0.000000D+00 E=-1.469938D-02
MO Center= 8.5D-01, 1.0D+00, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.244876 2 P py 642 0.240276 67 Rh py
649 0.228690 67 Rh dxz 343 -0.185776 35 C px
127 0.181864 12 C s 392 -0.170054 40 C px
13 -0.168369 1 P pz 394 -0.162373 40 C pz
645 -0.162819 67 Rh py 345 -0.159629 35 C pz
Vector 175 Occ=0.000000D+00 E=-1.246332D-02
MO Center= -3.9D-01, -1.8D+00, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.279288 1 P px 128 0.272709 12 C px
242 -0.261623 24 C s 77 0.245627 6 C px
124 0.221421 12 C px 642 -0.218244 67 Rh py
73 0.187807 6 C px 45 -0.181104 3 C px
94 -0.176067 8 C px 78 -0.162267 6 C py
Vector 176 Occ=0.000000D+00 E=-8.120569D-03
MO Center= 2.6D-01, 2.0D+00, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
649 0.207277 67 Rh dxz 456 0.182907 46 C px
542 0.172700 56 C py 508 -0.166262 52 C py
409 -0.158852 42 C px 625 -0.154254 65 C py
442 0.150289 45 C py
Vector 177 Occ=0.000000D+00 E=-7.215372D-03
MO Center= 1.4D+00, -2.3D+00, 8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -0.244946 27 C pz 245 0.229005 24 C pz
328 -0.221371 33 C pz 294 0.217980 29 C pz
12 0.197897 1 P py 324 -0.183312 33 C pz
327 -0.181721 33 C py 273 -0.175976 27 C pz
241 0.172226 24 C pz 290 0.171728 29 C pz
Vector 178 Occ=0.000000D+00 E=-2.071105D-03
MO Center= -1.9D-01, -3.1D+00, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.257480 4 C px 111 0.240889 10 C px
144 0.209409 13 C py 193 0.192436 18 C py
56 0.189059 4 C px 77 -0.188425 6 C px
129 0.185576 12 C py 107 0.183765 10 C px
140 0.183743 13 C py 227 -0.171309 22 C py
Vector 179 Occ=0.000000D+00 E= 2.097654D-03
MO Center= 1.1D+00, 3.3D+00, -9.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.250112 36 C pz 394 -0.238191 40 C pz
411 0.237649 42 C pz 358 0.229993 36 C px
343 -0.222485 35 C px 345 -0.223294 35 C pz
409 0.220995 42 C px 392 -0.202062 40 C px
407 0.197395 42 C pz 356 0.191729 36 C pz
Vector 180 Occ=0.000000D+00 E= 3.400433D-03
MO Center= -1.5D-01, 2.2D+00, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 0.191827 48 C py 574 0.188990 59 C py
525 0.186284 54 C py 557 -0.186936 57 C py
625 0.184783 65 C py 608 -0.173242 63 C py
508 -0.171344 52 C py 457 -0.161157 46 C py
473 -0.155697 48 C px 556 -0.154416 57 C px
Vector 181 Occ=0.000000D+00 E= 5.848591D-03
MO Center= 4.8D-01, -2.7D+00, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.213089 3 C px 94 0.207022 8 C px
111 -0.202994 10 C px 60 -0.188001 4 C px
41 0.181135 3 C px 260 -0.179464 25 C pz
311 -0.178784 31 C pz 90 0.162268 8 C px
176 -0.160706 16 C py 210 0.159662 20 C py
Vector 182 Occ=0.000000D+00 E= 7.494738D-03
MO Center= 1.5D+00, -2.5D+00, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.234988 14 C py 210 0.218850 20 C py
227 -0.213307 22 C py 176 -0.206558 16 C py
311 0.196124 31 C pz 260 0.192137 25 C pz
328 -0.192999 33 C pz 277 -0.182931 27 C pz
206 0.173188 20 C py 155 0.171347 14 C py
Vector 183 Occ=0.000000D+00 E= 1.585862D-02
MO Center= -1.6D+00, 4.3D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
646 0.466991 67 Rh pz 672 0.302186 72 C s
688 -0.302815 73 C px 652 0.295487 67 Rh dzz
673 0.268356 72 C px 647 -0.257442 67 Rh dxx
675 -0.257994 72 C pz 669 0.227752 72 C px
687 -0.223660 73 C s 684 -0.217376 73 C px
Vector 184 Occ=0.000000D+00 E= 2.064545D-02
MO Center= -1.0D+00, 4.4D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
644 0.749983 67 Rh px 649 0.618894 67 Rh dxz
29 -0.479999 2 P s 651 0.300680 67 Rh dyz
704 0.256842 75 C s 650 0.230118 67 Rh dyy
734 0.231267 77 C s 655 0.226054 67 Rh dxz
664 -0.219846 70 H s 672 0.204091 72 C s
Vector 185 Occ=0.000000D+00 E= 3.259195D-02
MO Center= -4.1D-01, -3.8D-01, -1.6D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
651 0.555137 67 Rh dyz 10 0.469488 1 P s
645 0.392687 67 Rh py 702 0.361396 75 C py
706 0.332355 75 C py 649 -0.282315 67 Rh dxz
721 -0.271940 76 O py 717 -0.270205 76 O py
6 0.212302 1 P s 644 -0.208671 67 Rh px
Vector 186 Occ=0.000000D+00 E= 4.095042D-02
MO Center= -1.2D+00, -1.4D-01, -2.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
644 0.683649 67 Rh px 646 0.473526 67 Rh pz
645 0.402204 67 Rh py 701 -0.389526 75 C px
705 -0.367779 75 C px 734 0.339580 77 C s
641 -0.295796 67 Rh px 664 -0.296778 70 H s
648 0.276815 67 Rh dxy 643 -0.253401 67 Rh pz
Vector 187 Occ=0.000000D+00 E= 4.926624D-02
MO Center= -8.2D-01, -3.7D-02, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
646 1.325323 67 Rh pz 10 -0.441516 1 P s
637 0.399056 67 Rh s 643 -0.283039 67 Rh pz
523 -0.276347 54 C s 753 -0.258457 80 C s
44 -0.254876 3 C s 29 -0.237805 2 P s
517 0.220472 53 H s 644 -0.214935 67 Rh px
Vector 188 Occ=0.000000D+00 E= 5.363732D-02
MO Center= -1.6D+00, 7.2D-01, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 1.284750 67 Rh py 644 -0.799087 67 Rh px
10 0.512273 1 P s 29 -0.436422 2 P s
555 -0.323683 57 C s 637 0.301453 67 Rh s
583 0.289628 60 H s 642 -0.281711 67 Rh py
664 -0.278904 70 H s 572 -0.263464 59 C s
Vector 189 Occ=0.000000D+00 E= 7.302106D-02
MO Center= 5.8D-02, -7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 0.749974 67 Rh s 30 0.504236 2 P px
11 0.485951 1 P px 13 0.462087 1 P pz
644 -0.405980 67 Rh px 142 0.377718 13 C s
44 -0.357768 3 C s 517 0.339989 53 H s
660 0.333171 68 H s 645 -0.299949 67 Rh py
Vector 190 Occ=0.000000D+00 E= 7.407820D-02
MO Center= -3.4D-01, 9.7D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
645 1.116376 67 Rh py 644 0.758237 67 Rh px
664 0.534706 70 H s 29 -0.518361 2 P s
637 0.515160 67 Rh s 368 0.327589 37 H s
704 -0.325130 75 C s 357 -0.309455 36 C s
12 -0.297726 1 P py 391 -0.290804 40 C s
Vector 191 Occ=0.000000D+00 E= 7.665722D-02
MO Center= 1.7D-01, 5.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.595800 2 P px 13 -0.507654 1 P pz
645 0.494509 67 Rh py 425 -0.445563 44 C s
644 -0.381091 67 Rh px 540 0.366242 56 C s
646 0.364234 67 Rh pz 142 -0.322741 13 C s
26 0.282707 2 P px 672 -0.257571 72 C s
Vector 192 Occ=0.000000D+00 E= 8.037374D-02
MO Center= 1.4D-01, 1.2D+00, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
646 -0.620428 67 Rh pz 32 0.607149 2 P pz
440 -0.454102 45 C s 483 0.444341 49 H s
472 -0.414036 48 C s 753 0.372058 80 C s
534 0.363211 55 H s 500 0.335756 51 H s
517 0.333370 53 H s 644 0.330147 67 Rh px
Vector 193 Occ=0.000000D+00 E= 8.451879D-02
MO Center= -6.0D-01, -1.4D+00, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
660 0.488688 68 H s 70 0.461601 5 H s
59 -0.433462 4 C s 664 -0.425276 70 H s
104 0.416745 9 H s 93 -0.413801 8 C s
87 0.396906 7 H s 440 0.358437 45 C s
644 -0.351014 67 Rh px 32 -0.339866 2 P pz
Vector 194 Occ=0.000000D+00 E= 9.202788D-02
MO Center= 2.7D-01, -5.4D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 -0.622365 67 Rh s 13 0.585149 1 P pz
31 -0.399389 2 P py 646 -0.396224 67 Rh pz
517 -0.378805 53 H s 617 -0.374373 64 H s
219 -0.358912 21 H s 127 -0.347068 12 C s
606 0.340709 63 C s 208 0.335167 20 C s
Vector 195 Occ=0.000000D+00 E= 1.054522D-01
MO Center= 2.2D+00, -5.3D-01, 1.4D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.674014 30 H s 319 0.654566 32 H s
285 0.565830 28 H s 308 -0.550150 31 C s
517 -0.487967 53 H s 500 -0.469668 51 H s
291 -0.463218 29 C s 274 -0.409390 27 C s
506 0.393817 52 C s 268 0.372727 26 H s
Vector 196 Occ=0.000000D+00 E= 1.088010D-01
MO Center= 1.3D+00, 2.7D+00, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.848881 39 H s 368 0.708130 37 H s
402 0.674197 41 H s 357 -0.601963 36 C s
374 -0.520983 38 C s 391 -0.485069 40 C s
419 0.465742 43 H s 753 -0.466020 80 C s
32 0.408038 2 P pz 440 -0.381865 45 C s
Vector 197 Occ=0.000000D+00 E= 1.121716D-01
MO Center= -1.5D+00, 3.3D+00, 7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
600 0.925628 62 H s 617 0.830441 64 H s
583 0.645731 60 H s 589 -0.633551 61 C s
606 -0.581834 63 C s 572 -0.537411 59 C s
634 0.490836 66 H s 645 -0.477995 67 Rh py
623 -0.432272 65 C s 500 -0.337248 51 H s
Vector 198 Occ=0.000000D+00 E= 1.147268D-01
MO Center= -6.8D-01, -3.0D+00, 5.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.794857 7 H s 70 0.682924 5 H s
104 0.583846 9 H s 59 -0.564653 4 C s
202 -0.557890 19 H s 76 -0.520380 6 C s
219 -0.457335 21 H s 13 -0.429229 1 P pz
185 -0.431365 17 H s 127 0.424735 12 C s
Vector 199 Occ=0.000000D+00 E= 1.163237D-01
MO Center= 1.4D+00, -2.0D+00, -2.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.733833 19 H s 219 0.626368 21 H s
483 -0.528488 49 H s 302 -0.504968 30 H s
185 0.498904 17 H s 500 -0.500451 51 H s
191 -0.491321 18 C s 208 -0.476908 20 C s
645 0.449206 67 Rh py 285 -0.427788 28 H s
Vector 200 Occ=0.000000D+00 E= 1.270461D-01
MO Center= 3.3D-01, 3.2D-01, -1.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 1.528481 67 Rh s 402 -0.688943 41 H s
753 -0.566596 80 C s 687 -0.529161 73 C s
285 -0.487273 28 H s 391 0.471281 40 C s
644 0.469916 67 Rh px 764 0.450935 81 H s
29 -0.440224 2 P s 104 -0.429086 9 H s
Vector 201 Occ=0.000000D+00 E= 1.307764D-01
MO Center= 4.8D-01, -5.1D-01, 1.6D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 0.764891 49 H s 753 -0.710085 80 C s
660 -0.645082 68 H s 104 0.626985 9 H s
472 -0.615890 48 C s 500 0.512822 51 H s
534 -0.465570 55 H s 517 -0.460053 53 H s
285 -0.427715 28 H s 489 -0.429130 50 C s
Vector 202 Occ=0.000000D+00 E= 1.397527D-01
MO Center= -5.3D-01, 2.2D+00, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
672 -0.415695 72 C s 523 0.391430 54 C s
402 -0.357523 41 H s 391 0.347413 40 C s
617 -0.336451 64 H s 357 -0.331915 36 C s
734 0.326161 77 C s 608 0.315419 63 C py
666 0.305235 71 H s 440 -0.278626 45 C s
Vector 203 Occ=0.000000D+00 E= 1.432892D-01
MO Center= -2.4D+00, -7.9D-01, 6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
753 1.428199 80 C s 637 0.954025 67 Rh s
766 -0.906750 82 H s 687 -0.784656 73 C s
770 -0.603195 84 H s 698 0.498063 74 H s
268 0.442576 26 H s 70 -0.363694 5 H s
672 -0.361807 72 C s 660 -0.338736 68 H s
Vector 204 Occ=0.000000D+00 E= 1.437396D-01
MO Center= -5.6D-01, -2.8D-01, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
583 0.510564 60 H s 606 0.495818 63 C s
617 -0.440115 64 H s 572 -0.425747 59 C s
517 -0.389817 53 H s 634 -0.383326 66 H s
768 0.384280 83 H s 274 0.364521 27 C s
285 -0.356225 28 H s 10 0.346487 1 P s
Vector 205 Occ=0.000000D+00 E= 1.461853D-01
MO Center= 2.8D-01, 3.8D-01, -6.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
745 -0.502916 78 H s 385 0.462426 39 H s
753 0.446869 80 C s 368 0.429473 37 H s
374 -0.427076 38 C s 174 -0.413489 16 C s
185 0.399809 17 H s 419 -0.386055 43 H s
764 -0.386258 81 H s 219 -0.374315 21 H s
Vector 206 Occ=0.000000D+00 E= 1.485151D-01
MO Center= -4.4D-01, 1.8D+00, 5.5D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
583 0.716345 60 H s 606 0.599583 63 C s
634 -0.582747 66 H s 572 -0.528702 59 C s
617 -0.514250 64 H s 753 0.507954 80 C s
600 0.495185 62 H s 589 -0.421660 61 C s
385 0.368983 39 H s 10 -0.334194 1 P s
Vector 207 Occ=0.000000D+00 E= 1.503032D-01
MO Center= 5.8D-01, -1.6D+00, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
753 0.588633 80 C s 764 -0.516502 81 H s
185 -0.442835 17 H s 174 0.403565 16 C s
319 0.373182 32 H s 208 -0.347411 20 C s
268 -0.332691 26 H s 308 -0.331295 31 C s
274 0.322177 27 C s 294 -0.314915 29 C pz
Vector 208 Occ=0.000000D+00 E= 1.517809D-01
MO Center= 8.8D-01, -1.3D+00, 7.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.688856 5 H s 93 0.593300 8 C s
319 -0.594965 32 H s 121 -0.544012 11 H s
308 0.507292 31 C s 59 -0.478148 4 C s
368 0.470247 37 H s 104 -0.461147 9 H s
285 0.451661 28 H s 274 -0.432866 27 C s
Vector 209 Occ=0.000000D+00 E= 1.519836D-01
MO Center= 8.0D-01, 1.7D+00, 1.4D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.753703 47 H s 500 -0.713387 51 H s
489 0.699062 50 C s 517 -0.626898 53 H s
472 -0.520317 48 C s 634 0.511759 66 H s
455 -0.466949 46 C s 583 -0.462567 60 H s
368 -0.442981 37 H s 419 0.420483 43 H s
Vector 210 Occ=0.000000D+00 E= 1.557335D-01
MO Center= 7.5D-01, -4.1D-01, 9.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 -0.686619 51 H s 489 0.671090 50 C s
753 -0.550561 80 C s 368 0.493430 37 H s
93 -0.484127 8 C s 70 -0.475111 5 H s
76 0.456881 6 C s 637 -0.453762 67 Rh s
121 0.437573 11 H s 466 0.418172 47 H s
Vector 211 Occ=0.000000D+00 E= 1.567459D-01
MO Center= 1.2D+00, -1.7D+00, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 0.770219 30 H s 291 -0.675464 29 C s
268 -0.581098 26 H s 236 -0.506284 23 H s
257 0.487165 25 C s 202 0.435831 19 H s
191 -0.410135 18 C s 185 0.396046 17 H s
87 0.373065 7 H s 672 0.373733 72 C s
Vector 212 Occ=0.000000D+00 E= 1.609187D-01
MO Center= 4.7D-01, 1.5D-01, -6.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.631183 41 H s 637 0.568000 67 Rh s
368 -0.538880 37 H s 185 -0.476756 17 H s
236 0.451686 23 H s 219 0.432006 21 H s
268 -0.433692 26 H s 291 -0.423217 29 C s
662 -0.422635 69 H s 208 -0.419016 20 C s
Vector 213 Occ=0.000000D+00 E= 1.615008D-01
MO Center= 3.1D-02, 1.4D+00, 5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
583 0.608184 60 H s 623 0.599096 65 C s
634 -0.588065 66 H s 374 0.541038 38 C s
617 -0.535531 64 H s 589 -0.531843 61 C s
419 0.520562 43 H s 606 0.490231 63 C s
174 -0.484129 16 C s 70 0.479325 5 H s
Vector 214 Occ=0.000000D+00 E= 1.627973D-01
MO Center= 8.5D-01, 7.7D-01, 2.3D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
483 0.639158 49 H s 672 -0.611778 72 C s
753 0.556863 80 C s 385 0.529027 39 H s
319 0.517160 32 H s 374 -0.510723 38 C s
408 0.473574 42 C s 308 -0.465017 31 C s
419 -0.467238 43 H s 274 0.459172 27 C s
Vector 215 Occ=0.000000D+00 E= 1.662224D-01
MO Center= 2.8D-01, -7.7D-01, 3.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 -0.543278 50 C s 308 -0.524912 31 C s
70 0.515803 5 H s 600 -0.503877 62 H s
110 0.496040 10 C s 455 0.491127 46 C s
219 0.483137 21 H s 637 -0.482203 67 Rh s
734 -0.482779 77 C s 121 -0.447413 11 H s
Vector 216 Occ=0.000000D+00 E= 1.684421D-01
MO Center= -2.9D-01, -6.2D-01, -1.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
753 0.764714 80 C s 734 -0.594827 77 C s
747 0.562669 79 H s 368 0.558294 37 H s
402 -0.533912 41 H s 87 0.500941 7 H s
219 0.497013 21 H s 357 -0.497843 36 C s
185 -0.483964 17 H s 208 -0.485365 20 C s
Vector 217 Occ=0.000000D+00 E= 1.688320D-01
MO Center= -1.3D+00, 1.0D+00, -1.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
600 -0.894679 62 H s 589 0.827326 61 C s
623 -0.659456 65 C s 766 -0.601664 82 H s
634 0.571269 66 H s 385 0.493271 39 H s
583 0.474631 60 H s 555 -0.470266 57 C s
572 -0.455191 59 C s 257 0.434515 25 C s
Vector 218 Occ=0.000000D+00 E= 1.764062D-01
MO Center= -3.6D-01, -2.6D+00, -2.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.943781 19 H s 191 -0.843976 18 C s
87 -0.813373 7 H s 76 0.713116 6 C s
70 0.656435 5 H s 185 -0.618421 17 H s
110 -0.597868 10 C s 157 0.565498 14 C s
59 -0.559677 4 C s 174 0.524561 16 C s
Vector 219 Occ=0.000000D+00 E= 1.777134D-01
MO Center= -1.7D+00, -1.0D+00, -3.5D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
770 1.072506 84 H s 755 0.740486 80 C py
747 0.669612 79 H s 764 -0.641218 81 H s
225 0.605907 22 C s 202 0.569831 19 H s
385 0.559953 39 H s 302 -0.535372 30 H s
191 -0.514375 18 C s 368 -0.480968 37 H s
Vector 220 Occ=0.000000D+00 E= 1.795355D-01
MO Center= -8.4D-01, -7.6D-01, 1.6D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
517 0.859128 53 H s 87 0.778558 7 H s
500 -0.707475 51 H s 666 0.603281 71 H s
672 -0.605967 72 C s 770 -0.574551 84 H s
506 -0.562472 52 C s 70 -0.556750 5 H s
755 -0.524852 80 C py 766 0.521897 82 H s
Vector 221 Occ=0.000000D+00 E= 1.817460D-01
MO Center= -1.0D+00, -1.4D-01, 3.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
770 0.774052 84 H s 734 -0.549979 77 C s
517 0.542068 53 H s 745 0.543497 78 H s
755 0.536765 80 C py 225 -0.513160 22 C s
391 0.500452 40 C s 472 0.491186 48 C s
506 -0.462834 52 C s 600 0.463920 62 H s
Vector 222 Occ=0.000000D+00 E= 1.830770D-01
MO Center= -6.3D-01, 1.0D+00, 1.3D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 0.866373 66 H s 617 -0.838286 64 H s
517 -0.787188 53 H s 500 0.708278 51 H s
766 0.711152 82 H s 572 -0.659370 59 C s
637 0.630177 67 Rh s 606 0.590689 63 C s
609 0.540659 63 C pz 623 -0.528616 65 C s
Vector 223 Occ=0.000000D+00 E= 1.844170D-01
MO Center= -1.3D-03, 1.5D+00, 2.7D-02, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.853068 39 H s 425 -0.718164 44 C s
483 -0.721006 49 H s 770 -0.717529 84 H s
342 0.688658 35 C s 368 -0.666094 37 H s
466 0.657051 47 H s 70 0.635423 5 H s
402 -0.621305 41 H s 374 -0.600031 38 C s
Vector 224 Occ=0.000000D+00 E= 1.876822D-01
MO Center= 3.1D-01, 1.2D+00, 4.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
617 0.821692 64 H s 634 -0.808628 66 H s
385 0.762252 39 H s 285 -0.746225 28 H s
368 -0.726229 37 H s 402 -0.627202 41 H s
268 0.606849 26 H s 600 -0.597318 62 H s
302 0.571718 30 H s 609 -0.568314 63 C pz
Vector 225 Occ=0.000000D+00 E= 1.886821D-01
MO Center= 2.7D-01, 1.2D+00, 8.6D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
583 -0.777744 60 H s 600 0.779939 62 H s
302 0.723258 30 H s 319 -0.721648 32 H s
617 -0.722107 64 H s 734 0.700961 77 C s
540 -0.614828 56 C s 483 0.600413 49 H s
573 -0.568839 59 C px 292 -0.561055 29 C px
Vector 226 Occ=0.000000D+00 E= 1.909398D-01
MO Center= 1.6D+00, 1.1D+00, 7.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 0.920124 28 H s 466 -0.842716 47 H s
402 -0.829249 41 H s 483 0.762333 49 H s
419 0.750104 43 H s 268 -0.725698 26 H s
302 -0.643326 30 H s 393 0.633859 40 C py
385 0.539944 39 H s 259 -0.524630 25 C py
Vector 227 Occ=0.000000D+00 E= 1.926242D-01
MO Center= -1.1D-02, -1.4D+00, -9.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -0.909279 19 H s 219 0.836805 21 H s
185 0.832450 17 H s 142 0.736641 13 C s
177 0.683113 16 C pz 455 -0.588998 46 C s
194 -0.576462 18 C pz 209 -0.530021 20 C px
157 -0.499677 14 C s 600 -0.495135 62 H s
Vector 228 Occ=0.000000D+00 E= 1.931253D-01
MO Center= -1.5D+00, -2.0D+00, 5.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.155652 9 H s 121 -0.984748 11 H s
95 0.711159 8 C py 113 -0.691045 10 C pz
93 -0.604463 8 C s 766 0.592580 82 H s
87 -0.537283 7 H s 768 0.517924 83 H s
44 -0.513146 3 C s 127 0.507570 12 C s
Vector 229 Occ=0.000000D+00 E= 1.951916D-01
MO Center= -7.7D-01, -7.5D-01, -3.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 0.692249 43 H s 219 -0.616378 21 H s
202 0.605349 19 H s 747 0.604667 79 H s
104 -0.596920 9 H s 121 0.587730 11 H s
408 -0.586115 42 C s 737 0.587262 77 C pz
142 -0.547914 13 C s 357 -0.534211 36 C s
Vector 230 Occ=0.000000D+00 E= 1.980128D-01
MO Center= 1.0D+00, -8.7D-01, 5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.897028 26 H s 319 0.733679 32 H s
368 0.733239 37 H s 308 -0.689474 31 C s
285 -0.612293 28 H s 408 -0.585420 42 C s
274 0.575424 27 C s 257 -0.567570 25 C s
672 0.554052 72 C s 110 -0.529491 10 C s
Vector 231 Occ=0.000000D+00 E= 1.996240D-01
MO Center= -1.2D+00, -1.2D+00, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
745 0.892527 78 H s 764 -0.776709 81 H s
257 0.608182 25 C s 637 -0.588903 67 Rh s
10 0.585204 1 P s 756 0.541172 80 C pz
766 0.539944 82 H s 737 -0.520490 77 C pz
672 -0.512619 72 C s 736 0.506477 77 C py
Vector 232 Occ=0.000000D+00 E= 2.022235D-01
MO Center= -9.8D-01, -2.8D-02, -6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
734 -0.931783 77 C s 672 0.870423 72 C s
236 -0.748947 23 H s 768 -0.634773 83 H s
747 0.614009 79 H s 219 0.603548 21 H s
764 0.520790 81 H s 756 -0.457752 80 C pz
766 -0.443341 82 H s 225 0.435673 22 C s
Vector 233 Occ=0.000000D+00 E= 2.064274D-01
MO Center= -8.0D-01, -1.1D-01, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
687 1.016614 73 C s 768 -0.805094 83 H s
698 -0.779592 74 H s 566 0.634687 58 H s
408 -0.630518 42 C s 121 -0.564027 11 H s
734 -0.530656 77 C s 517 -0.524084 53 H s
236 0.505456 23 H s 555 -0.492439 57 C s
Vector 234 Occ=0.000000D+00 E= 2.105980D-01
MO Center= -5.8D-02, -4.8D-01, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
672 1.142194 72 C s 666 -0.962920 71 H s
236 0.817361 23 H s 44 0.685546 3 C s
660 -0.653513 68 H s 517 0.573585 53 H s
500 -0.560622 51 H s 219 -0.527478 21 H s
336 0.512269 34 H s 110 -0.508949 10 C s
Vector 235 Occ=0.000000D+00 E= 2.138011D-01
MO Center= -1.5D+00, -1.0D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
747 1.008639 79 H s 168 -0.926968 15 H s
157 0.854474 14 C s 734 -0.836374 77 C s
185 0.732483 17 H s 737 0.582592 77 C pz
208 0.538137 20 C s 466 -0.530744 47 H s
745 0.520651 78 H s 225 -0.496449 22 C s
Vector 236 Occ=0.000000D+00 E= 2.211037D-01
MO Center= -1.0D+00, 9.3D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
566 1.238613 58 H s 555 -0.917673 57 C s
643 -0.764544 67 Rh pz 168 0.708988 15 H s
646 0.709961 67 Rh pz 606 -0.671886 63 C s
225 0.631704 22 C s 157 -0.621636 14 C s
637 0.586375 67 Rh s 236 -0.581163 23 H s
Vector 237 Occ=0.000000D+00 E= 2.312421D-01
MO Center= -5.6D-02, 8.9D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.863162 2 P py 168 0.839641 15 H s
643 0.783330 67 Rh pz 342 0.766032 35 C s
660 0.742412 68 H s 662 -0.724565 69 H s
645 0.701460 67 Rh py 534 -0.626678 55 H s
157 -0.581512 14 C s 466 -0.575963 47 H s
Vector 238 Occ=0.000000D+00 E= 2.332112D-01
MO Center= -2.5D+00, -5.5D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
734 1.232997 77 C s 735 -0.867942 77 C px
754 -0.867635 80 C px 753 -0.771187 80 C s
666 -0.715913 71 H s 756 0.690395 80 C pz
698 0.678989 74 H s 660 0.637692 68 H s
637 0.631695 67 Rh s 643 -0.628799 67 Rh pz
Vector 239 Occ=0.000000D+00 E= 2.369486D-01
MO Center= -5.2D-02, -1.2D+00, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 1.098905 67 Rh s 645 -0.856627 67 Rh py
121 -0.762962 11 H s 747 -0.699170 79 H s
242 -0.688010 24 C s 12 -0.683045 1 P py
31 0.640934 2 P py 734 0.637853 77 C s
76 -0.592779 6 C s 325 0.547495 33 C s
Vector 240 Occ=0.000000D+00 E= 2.446158D-01
MO Center= 2.3D-01, -1.2D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 1.478988 67 Rh s 642 -1.071852 67 Rh py
325 0.891356 33 C s 534 -0.796290 55 H s
336 -0.787438 34 H s 12 -0.766329 1 P py
11 0.747175 1 P px 666 -0.734780 71 H s
662 0.725519 69 H s 257 -0.689657 25 C s
Vector 241 Occ=0.000000D+00 E= 2.595489D-01
MO Center= -1.4D+00, 9.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 2.169822 67 Rh s 643 -1.215608 67 Rh pz
540 -1.033613 56 C s 555 0.979546 57 C s
687 0.983223 73 C s 698 -0.973521 74 H s
566 -0.887554 58 H s 707 -0.870627 75 C pz
606 0.846984 63 C s 646 0.784810 67 Rh pz
Vector 242 Occ=0.000000D+00 E= 2.608614D-01
MO Center= -2.4D+00, -7.3D-01, -9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
734 -0.997203 77 C s 672 0.940271 72 C s
753 0.898142 80 C s 736 -0.858394 77 C py
754 0.853235 80 C px 168 -0.764691 15 H s
687 -0.663505 73 C s 735 0.641246 77 C px
673 -0.609781 72 C px 737 -0.610617 77 C pz
Vector 243 Occ=0.000000D+00 E= 2.728672D-01
MO Center= 5.9D-01, 4.6D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 1.214857 35 C s 662 -0.821866 69 H s
623 0.814771 65 C s 127 -0.787794 12 C s
391 0.753072 40 C s 642 -0.709751 67 Rh py
523 -0.678063 54 C s 374 -0.647262 38 C s
643 -0.629113 67 Rh pz 168 -0.621814 15 H s
Vector 244 Occ=0.000000D+00 E= 2.780132D-01
MO Center= 2.5D-01, -1.5D+00, 6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.197086 3 C s 110 -1.113270 10 C s
257 1.002297 25 C s 325 -0.946089 33 C s
127 -0.929987 12 C s 244 0.850339 24 C py
129 -0.782729 12 C py 130 -0.753764 12 C pz
47 -0.672239 3 C pz 13 0.665394 1 P pz
Vector 245 Occ=0.000000D+00 E= 2.877299D-01
MO Center= 4.4D-01, 8.9D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 1.505953 50 C s 440 1.466069 45 C s
472 -1.131080 48 C s 492 -1.054617 50 C pz
555 0.970001 57 C s 523 -0.777399 54 C s
500 0.697805 51 H s 44 0.653440 3 C s
191 0.643129 18 C s 474 0.630352 48 C py
Vector 246 Occ=0.000000D+00 E= 2.923698D-01
MO Center= -7.9D-01, -4.3D-01, 7.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.189583 12 C s 589 -1.155572 61 C s
76 1.142525 6 C s 540 -1.053058 56 C s
257 0.817839 25 C s 110 -0.704881 10 C s
59 -0.682496 4 C s 93 -0.671512 8 C s
291 -0.661450 29 C s 623 0.657986 65 C s
Vector 247 Occ=0.000000D+00 E= 2.944724D-01
MO Center= 5.3D-01, 9.0D-01, -3.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 1.022769 38 C s 425 0.909403 44 C s
472 -0.868263 48 C s 191 -0.834067 18 C s
391 -0.774468 40 C s 440 0.748674 45 C s
291 0.743151 29 C s 31 -0.734213 2 P py
589 -0.708355 61 C s 257 -0.683625 25 C s
Vector 248 Occ=0.000000D+00 E= 2.960715D-01
MO Center= 5.4D-02, 8.7D-01, 1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 1.269789 38 C s 506 -0.961435 52 C s
472 0.892084 48 C s 76 -0.822557 6 C s
589 -0.825084 61 C s 93 0.711899 8 C s
359 -0.699038 36 C py 672 0.683326 72 C s
674 -0.619030 72 C py 526 0.615268 54 C pz
Vector 249 Occ=0.000000D+00 E= 2.981293D-01
MO Center= 1.3D+00, -1.5D+00, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.386727 29 C s 274 -1.207590 27 C s
637 1.176476 67 Rh s 242 1.013903 24 C s
157 0.982015 14 C s 292 -0.908699 29 C px
357 -0.837550 36 C s 276 -0.822801 27 C py
225 -0.814997 22 C s 59 -0.760320 4 C s
Vector 250 Occ=0.000000D+00 E= 3.004254D-01
MO Center= 1.4D-02, -2.6D-02, 6.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
572 1.093636 59 C s 489 -1.031159 50 C s
455 0.991873 46 C s 191 0.962486 18 C s
506 0.911285 52 C s 142 0.844672 13 C s
606 -0.735354 63 C s 93 -0.642820 8 C s
592 0.636971 61 C pz 76 -0.630773 6 C s
Vector 251 Occ=0.000000D+00 E= 3.028921D-01
MO Center= 2.5D-01, 6.3D-01, -2.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 1.160852 67 Rh s 342 1.154067 35 C s
59 -1.025414 4 C s 623 0.963627 65 C s
408 -0.916415 42 C s 357 -0.905060 36 C s
291 -0.847062 29 C s 472 -0.776968 48 C s
325 0.713144 33 C s 29 -0.698521 2 P s
Vector 252 Occ=0.000000D+00 E= 3.042838D-01
MO Center= 1.8D+00, -5.1D-01, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 1.677043 31 C s 274 -1.277937 27 C s
623 -1.131114 65 C s 293 -0.918709 29 C py
310 -0.919129 31 C py 258 0.886945 25 C px
291 -0.850466 29 C s 174 0.813164 16 C s
374 0.749572 38 C s 294 0.728222 29 C pz
Vector 253 Occ=0.000000D+00 E= 3.062604D-01
MO Center= -4.6D-01, 2.8D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.095490 8 C s 572 1.059792 59 C s
606 -0.920520 63 C s 208 0.882466 20 C s
357 -0.786990 36 C s 391 0.775834 40 C s
592 0.701959 61 C pz 734 0.698123 77 C s
674 0.680964 72 C py 59 -0.669140 4 C s
Vector 254 Occ=0.000000D+00 E= 3.091623D-01
MO Center= 3.5D-01, 1.8D+00, -6.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.646472 36 C s 391 -1.339604 40 C s
376 1.179569 38 C py 606 -1.143123 63 C s
59 -0.890599 4 C s 572 0.838817 59 C s
93 0.816276 8 C s 592 0.745417 61 C pz
543 0.734466 56 C pz 359 0.650089 36 C py
Vector 255 Occ=0.000000D+00 E= 3.119046D-01
MO Center= 4.7D-01, 4.9D-01, -2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 1.118727 42 C s 225 -0.913588 22 C s
308 0.888839 31 C s 274 -0.853292 27 C s
374 -0.819306 38 C s 637 0.785719 67 Rh s
523 0.751834 54 C s 29 -0.734678 2 P s
391 -0.728110 40 C s 543 -0.678937 56 C pz
Vector 256 Occ=0.000000D+00 E= 3.125856D-01
MO Center= -2.3D-01, 6.3D-01, -4.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
572 1.133450 59 C s 174 1.127440 16 C s
59 1.056736 4 C s 208 -0.975617 20 C s
606 -0.949887 63 C s 192 0.860186 18 C px
391 0.860647 40 C s 408 0.863427 42 C s
427 -0.778994 44 C py 592 0.770966 61 C pz
Vector 257 Occ=0.000000D+00 E= 3.161910D-01
MO Center= 8.7D-01, -4.5D-01, 4.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 1.394513 16 C s 455 1.382958 46 C s
208 -1.006180 20 C s 489 -0.956594 50 C s
506 0.929472 52 C s 472 -0.895186 48 C s
192 0.865426 18 C px 475 0.866488 48 C pz
458 0.846722 46 C pz 93 0.766816 8 C s
Vector 258 Occ=0.000000D+00 E= 3.171112D-01
MO Center= 2.8D-01, -1.1D-01, 1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 1.187456 42 C s 225 1.111801 22 C s
59 -1.047151 4 C s 589 -1.043808 61 C s
257 -0.954780 25 C s 427 -0.935728 44 C py
342 -0.885608 35 C s 93 0.835207 8 C s
637 -0.731459 67 Rh s 143 -0.705804 13 C px
Vector 259 Occ=0.000000D+00 E= 3.203531D-01
MO Center= -5.3D-01, 2.0D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
472 1.073095 48 C s 674 1.050681 72 C py
734 1.009516 77 C s 523 -0.976129 54 C s
157 0.903241 14 C s 736 0.839963 77 C py
208 -0.834485 20 C s 768 -0.742850 83 H s
689 -0.724431 73 C py 623 0.694673 65 C s
Vector 260 Occ=0.000000D+00 E= 3.237486D-01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.704662 10 C s 76 -1.452784 6 C s
96 1.243886 8 C pz 47 0.964692 3 C pz
325 -0.845616 33 C s 506 0.849410 52 C s
257 0.831732 25 C s 440 -0.807426 45 C s
44 -0.787515 3 C s 130 0.781838 12 C pz
Vector 261 Occ=0.000000D+00 E= 3.260553D-01
MO Center= 8.8D-01, 4.8D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 1.120572 38 C s 523 0.924105 54 C s
174 0.903024 16 C s 455 -0.882125 46 C s
410 -0.867818 42 C py 425 -0.829107 44 C s
359 -0.796539 36 C py 291 0.730995 29 C s
342 -0.716567 35 C s 192 0.678599 18 C px
Vector 262 Occ=0.000000D+00 E= 3.296727D-01
MO Center= 1.1D+00, -3.1D-01, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
506 1.400931 52 C s 242 1.386819 24 C s
440 -1.221378 45 C s 526 -1.019673 54 C pz
127 -0.927405 12 C s 291 -0.838536 29 C s
326 0.773827 33 C px 191 0.700136 18 C s
637 0.690828 67 Rh s 258 0.675563 25 C px
Vector 263 Occ=0.000000D+00 E= 3.318143D-01
MO Center= 6.3D-01, 8.7D-01, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
425 1.309007 44 C s 540 -1.042475 56 C s
29 0.985287 2 P s 489 0.988522 50 C s
440 -0.884050 45 C s 191 0.838680 18 C s
410 0.834625 42 C py 589 0.773350 61 C s
174 0.768632 16 C s 291 0.734024 29 C s
Vector 264 Occ=0.000000D+00 E= 3.355492D-01
MO Center= -1.8D-01, 1.4D+00, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
555 1.602041 57 C s 540 1.225451 56 C s
425 1.094500 44 C s 31 -1.012057 2 P py
127 0.994611 12 C s 342 0.846776 35 C s
76 -0.794017 6 C s 626 0.777981 65 C pz
574 0.773030 59 C py 572 -0.768473 59 C s
Vector 265 Occ=0.000000D+00 E= 3.392453D-01
MO Center= 1.6D-01, -1.2D+00, 5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.346073 3 C s 242 1.231925 24 C s
325 1.057149 33 C s 12 0.984533 1 P py
555 -0.978228 57 C s 127 0.958661 12 C s
540 -0.953401 56 C s 76 -0.902063 6 C s
10 -0.841385 1 P s 142 -0.831416 13 C s
Vector 266 Occ=0.000000D+00 E= 3.449324D-01
MO Center= 5.5D-01, -6.5D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.652173 13 C s 191 -1.049377 18 C s
10 -0.981659 1 P s 589 0.927784 61 C s
160 -0.902669 14 C pz 637 0.841594 67 Rh s
29 0.816225 2 P s 408 0.815244 42 C s
342 -0.808134 35 C s 540 -0.793821 56 C s
Vector 267 Occ=0.000000D+00 E= 3.534955D-01
MO Center= 5.7D-01, -2.5D-01, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 2.121012 67 Rh s 157 -1.614201 14 C s
31 1.428281 2 P py 225 1.327593 22 C s
523 -1.325659 54 C s 342 -1.215298 35 C s
11 1.172502 1 P px 643 1.145843 67 Rh pz
455 1.126989 46 C s 12 -1.068751 1 P py
Vector 268 Occ=0.000000D+00 E= 3.617555D-01
MO Center= 4.7D-01, -5.6D-01, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.541342 1 P py 257 -1.273352 25 C s
523 -1.197406 54 C s 641 -1.139425 67 Rh px
325 1.041784 33 C s 44 0.967229 3 C s
642 0.920515 67 Rh py 244 -0.902318 24 C py
637 -0.874294 67 Rh s 455 0.825305 46 C s
Vector 269 Occ=0.000000D+00 E= 3.713492D-01
MO Center= -1.8D+00, -1.1D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
687 2.198026 73 C s 672 -1.722932 72 C s
675 -1.622076 72 C pz 690 -1.585501 73 C pz
673 -1.237421 72 C px 534 0.905126 55 H s
523 -0.870763 54 C s 688 -0.862707 73 C px
31 0.694842 2 P py 641 0.560289 67 Rh px
Vector 270 Occ=0.000000D+00 E= 3.800103D-01
MO Center= 5.5D-03, -9.1D-02, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
642 1.381066 67 Rh py 32 1.211558 2 P pz
641 1.175909 67 Rh px 704 -1.136341 75 C s
623 0.843131 65 C s 11 -0.816154 1 P px
76 0.786995 6 C s 31 0.781174 2 P py
225 -0.761529 22 C s 643 -0.738003 67 Rh pz
Vector 271 Occ=0.000000D+00 E= 3.928921D-01
MO Center= 3.7D-01, -1.0D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
642 1.832827 67 Rh py 12 1.254148 1 P py
11 -1.184002 1 P px 142 -1.111361 13 C s
643 1.098037 67 Rh pz 704 1.054989 75 C s
31 1.046574 2 P py 325 1.037869 33 C s
664 0.886697 70 H s 30 0.834973 2 P px
Vector 272 Occ=0.000000D+00 E= 3.962718D-01
MO Center= 3.4D-01, 3.2D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.912624 2 P py 637 1.257435 67 Rh s
642 1.046829 67 Rh py 643 1.031318 67 Rh pz
12 -0.827745 1 P py 13 -0.798643 1 P pz
359 0.780781 36 C py 526 0.750193 54 C pz
191 -0.725848 18 C s 343 0.711746 35 C px
Vector 273 Occ=0.000000D+00 E= 4.038455D-01
MO Center= 5.1D-02, 2.8D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.278512 2 P pz 13 1.034314 1 P pz
592 0.831083 61 C pz 443 0.770203 45 C pz
489 -0.667570 50 C s 637 0.669997 67 Rh s
29 0.651357 2 P s 327 0.650004 33 C py
192 0.588022 18 C px 11 0.577737 1 P px
Vector 274 Occ=0.000000D+00 E= 4.117660D-01
MO Center= 5.3D-01, -1.0D+00, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.583501 1 P s 29 -0.939003 2 P s
31 -0.833544 2 P py 11 0.810880 1 P px
291 -0.787034 29 C s 242 0.737722 24 C s
257 -0.737832 25 C s 664 0.734093 70 H s
643 0.689290 67 Rh pz 374 0.682154 38 C s
Vector 275 Occ=0.000000D+00 E= 4.275009D-01
MO Center= 1.1D-01, -5.6D-01, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
641 1.482401 67 Rh px 12 -1.174165 1 P py
29 0.971347 2 P s 13 0.944826 1 P pz
654 -0.924830 67 Rh dxy 664 0.887266 70 H s
592 -0.669951 61 C pz 425 0.619884 44 C s
274 -0.595218 27 C s 244 0.587612 24 C py
Vector 276 Occ=0.000000D+00 E= 4.326113D-01
MO Center= -5.9D-02, -3.2D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.116986 2 P pz 11 -0.975676 1 P px
687 0.775457 73 C s 47 0.764551 3 C pz
130 0.692744 12 C pz 78 -0.682309 6 C py
31 -0.671605 2 P py 29 -0.651579 2 P s
342 0.597212 35 C s 61 -0.590207 4 C py
Vector 277 Occ=0.000000D+00 E= 4.427637D-01
MO Center= 4.3D-01, 1.9D+00, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
623 0.780405 65 C s 30 0.756094 2 P px
29 -0.671810 2 P s 408 -0.665131 42 C s
10 0.631638 1 P s 589 0.587327 61 C s
410 0.582783 42 C py 391 0.487790 40 C s
575 -0.478465 59 C pz 606 -0.452860 63 C s
Vector 278 Occ=0.000000D+00 E= 4.500783D-01
MO Center= -2.0D-01, 1.6D+00, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.028642 2 P px 607 0.968676 63 C px
643 0.858613 67 Rh pz 10 -0.688891 1 P s
704 0.691915 75 C s 29 -0.681033 2 P s
555 0.649068 57 C s 542 -0.620126 56 C py
11 0.552423 1 P px 31 -0.545016 2 P py
Vector 279 Occ=0.000000D+00 E= 4.630407D-01
MO Center= 1.1D-01, 2.5D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
637 0.962122 67 Rh s 704 -0.961488 75 C s
664 -0.925748 70 H s 641 -0.910111 67 Rh px
707 0.904767 75 C pz 719 0.896145 76 O s
475 -0.845295 48 C pz 325 0.804046 33 C s
635 0.732230 67 Rh s 10 0.719541 1 P s
Vector 280 Occ=0.000000D+00 E= 4.834241D-01
MO Center= -5.3D-01, -6.2D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
635 1.238908 67 Rh s 637 1.211086 67 Rh s
10 0.962303 1 P s 636 0.924121 67 Rh s
643 0.865392 67 Rh pz 658 -0.857091 67 Rh dzz
656 -0.846679 67 Rh dyy 653 -0.701285 67 Rh dxx
707 0.617497 75 C pz 664 0.594023 70 H s
Vector 281 Occ=0.000000D+00 E= 4.858197D-01
MO Center= 6.4D-02, -6.3D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.970226 2 P s 10 -2.684616 1 P s
129 0.974807 12 C py 243 -0.921239 24 C px
642 -0.881228 67 Rh py 96 -0.867568 8 C pz
112 0.859288 10 C py 427 0.844693 44 C py
641 -0.735568 67 Rh px 325 0.729154 33 C s
Vector 282 Occ=0.000000D+00 E= 4.955661D-01
MO Center= 8.9D-02, 8.3D-02, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.009552 2 P s 10 -0.834231 1 P s
441 0.783452 45 C px 642 -0.770589 67 Rh py
30 -0.672899 2 P px 211 -0.577795 20 C pz
359 0.578856 36 C py 555 -0.575351 57 C s
541 -0.555493 56 C px 589 -0.556620 61 C s
Vector 283 Occ=0.000000D+00 E= 5.026928D-01
MO Center= 4.1D-01, 6.6D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.301654 1 P s 472 -0.968515 48 C s
506 -0.965856 52 C s 440 -0.805382 45 C s
455 0.791033 46 C s 523 0.771997 54 C s
489 0.665715 50 C s 29 0.656055 2 P s
475 0.655499 48 C pz 704 -0.655481 75 C s
center of mass
--------------
x = 0.00352819 y = 0.01786375 z = -0.06083086
moments of inertia (a.u.)
------------------
32112.006340918830 -0.000000000000 -0.000000000002
-0.000000000000 21652.032807965970 -0.000000000000
-0.000000000002 -0.000000000000 34304.790333283607
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -170.000000 -170.000000 340.000000
1 1 0 0 0.328395 -24.450333 -24.450333 49.229061
1 0 1 0 0.220676 1.839116 1.839116 -3.457557
1 0 0 1 1.198756 -21.353483 -21.353483 43.905721
2 2 0 0 -201.865586 -3366.036997 -3366.036997 6530.208408
2 1 1 0 2.074974 -28.318609 -28.318609 58.712192
2 1 0 1 1.047216 53.888815 53.888815 -106.730413
2 0 2 0 -197.427375 -6118.050045 -6118.050045 12038.672714
2 0 1 1 1.339426 -6.859192 -6.859192 15.057809
2 0 0 2 -210.809142 -2706.699037 -2706.699037 5202.588932
EAF file 0: "./Rh-butene-linear-ts.aoints.0" size=9750183936 bytes
write read awrite aread wait
----- ---- ------ ----- ----
calls: 26609 34 0 565888 565888
data(b): 1.40e+10 1.78e+07 0.00e+00 2.97e+11
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
Parallel integral file used 147237 records with 0 large values
------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Ending Time is Fri Jul 5 19:18:57 CDT 2013
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